6-chloro-N-[(3R)-3-[4-[[(E)-2-cyano-2-isocyano-1-(methylamino)ethenyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide;2-chloro-N-[(3R)-3-[4-[cyclohexylcarbamoyl-[(4-methyl-3-pyridinyl)methyl]amino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide;6-chloro-2,4-dimethyl-N-[(3R)-3-[4-[[(E)-1-(methylamino)-2-nitroethenyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide;6-chloro-2,4-dimethyl-N-[(3R)-3-[4-[(N'-methyl-N-methylperoxysulfanylcarbamimidoyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide;6-chloro-2,4-dimethyl-N-[(3R)-3-[4-[(4-methyl-3-pyridinyl)methyl-(propan-2-ylcarbamoyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide;2,6-dichloro-N-[(3R)-3-[4-[(6-cyano-2-pyridinyl)methyl-(ethylcarbamoyl)amino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide;2,6-dichloro-N-[(3R)-3-[4-[(6-cyano-2-pyridinyl)methyl-(oxan-4-ylcarbamoyl)amino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide;2,6-dichloro-4-methyl-N-[(3R)-3-[4-[[(E)-N-methyl-N'-nitrocarbamimidoyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide

C213H291Cl11N52O19S5 — CID 172920624

IUPAC6-chloro-N-[(3R)-3-[4-[[(E)-2-cyano-2-isocyano-1-(methylamino)ethenyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide;2-chloro-N-[(3R)-3-[4-[cyclohexylcarbamoyl-[(4-methyl-3-pyridinyl)methyl]amino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide;6-chloro-2,4-dimethyl-N-[(3R)-3-[4-[[(E)-1-(methylamino)-2-nitroethenyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide;6-chloro-2,4-dimethyl-N-[(3R)-3-[4-[(N'-methyl-N-methylperoxysulfanylcarbamimidoyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide;6-chloro-2,4-dimethyl-N-[(3R)-3-[4-[(4-methyl-3-pyridinyl)methyl-(propan-2-ylcarbamoyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide;2,6-dichloro-N-[(3R)-3-[4-[(6-cyano-2-pyridinyl)methyl-(ethylcarbamoyl)amino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide;2,6-dichloro-N-[(3R)-3-[4-[(6-cyano-2-pyridinyl)methyl-(oxan-4-ylcarbamoyl)amino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide;2,6-dichloro-4-methyl-N-[(3R)-3-[4-[[(E)-N-methyl-N'-nitrocarbamimidoyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide
SMILESC/N=C(\NSOOC)N(Cc1ccsc1)C1CCN([C@H](C)CCNC(=O)c2c(C)cc(Cl)nc2C)CC1.CCNC(=O)N(Cc1cccc(C#N)n1)C1CCN([C@H](C)CCNC(=O)c2c(C)cc(Cl)nc2Cl)CC1.CN/C(=C\[N+](=O)[O-])N(Cc1ccsc1)C1CCN([C@H](C)CCNC(=O)c2c(C)cc(Cl)nc2C)CC1.CN/C(=N\[N+](=O)[O-])N(Cc1ccsc1)C1CCN([C@H](C)CCNC(=O)c2c(C)cc(Cl)nc2Cl)CC1.Cc1cc(Cl)nc(Cl)c1C(=O)NCC[C@@H](C)N1CCC(N(Cc2cccc(C#N)n2)C(=O)NC2CCOCC2)CC1.Cc1ccncc1CN(C(=O)NC(C)C)C1CCN([C@H](C)CCNC(=O)c2c(C)cc(Cl)nc2C)CC1.Cc1ccncc1CN(C(=O)NC1CCCCC1)C1CCN([C@H](C)CCNC(=O)c2c(C)ccnc2Cl)CC1.[C-]#[N+]/C(C#N)=C(\NC)N(Cc1ccsc1)C1CCN([C@H](C)CCNC(=O)c2c(C)cc(Cl)nc2C)CC1
InChIInChI=1S/C30H43ClN6O2.C29H37Cl2N7O3.C28H41ClN6O2.C27H34ClN7OS.C26H33Cl2N7O2.C25H37ClN6O3S2.C25H35ClN6O3S.C23H31Cl2N7O3S/c1-21-9-14-32-19-24(21)20-37(30(39)35-25-7-5-4-6-8-25)26-12-17-36(18-13-26)23(3)11-16-34-29(38)27-22(2)10-15-33-28(27)31;1-19-16-25(30)36-27(31)26(19)28(39)33-11-6-20(2)37-12-7-24(8-13-37)38(18-23-5-3-4-22(17-32)34-23)29(40)35-21-9-14-41-15-10-21;1-18(2)32-28(37)35(17-23-16-30-11-7-19(23)3)24-9-13-34(14-10-24)21(5)8-12-31-27(36)26-20(4)15-25(29)33-22(26)6;1-18-14-24(28)33-20(3)25(18)27(36)32-10-6-19(2)34-11-7-22(8-12-34)35(16-21-9-13-37-17-21)26(31-5)23(15-29)30-4;1-4-30-26(37)35(16-20-7-5-6-19(15-29)32-20)21-9-12-34(13-10-21)18(3)8-11-31-25(36)23-17(2)14-22(27)33-24(23)28;1-17-14-22(26)29-19(3)23(17)24(33)28-10-6-18(2)31-11-7-21(8-12-31)32(15-20-9-13-36-16-20)25(27-4)30-37-35-34-5;1-17-13-22(26)29-19(3)24(17)25(33)28-9-5-18(2)30-10-6-21(7-11-30)31(14-20-8-12-36-16-20)23(27-4)15-32(34)35;1-15-12-19(24)28-21(25)20(15)22(33)27-8-4-16(2)30-9-5-18(6-10-30)31(13-17-7-11-36-14-17)23(26-3)29-32(34)35/h9-10,14-15,19,23,25-26H,4-8,11-13,16-18,20H2,1-3H3,(H,34,38)(H,35,39);3-5,16,20-21,24H,6-15,18H2,1-2H3,(H,33,39)(H,35,40);7,11,15-16,18,21,24H,8-10,12-14,17H2,1-6H3,(H,31,36)(H,32,37);9,13-14,17,19,22,31H,6-8,10-12,16H2,1-3,5H3,(H,32,36);5-7,14,18,21H,4,8-13,16H2,1-3H3,(H,30,37)(H,31,36);9,13-14,16,18,21H,6-8,10-12,15H2,1-5H3,(H,27,30)(H,28,33);8,12-13,15-16,18,21,27H,5-7,9-11,14H2,1-4H3,(H,28,33);7,11-12,14,16,18H,4-6,8-10,13H2,1-3H3,(H,26,29)(H,27,33)/b;;;26-23+;;;23-15+;/t23-;20-;21-;19-;3*18-;16-/m11111111/s1
InChIKeyAQULTIYATHHOTH-UDGGSEQZSA-N
MW4434.33 g/mol
LogP35.92
Rot. Bonds77

About 6-chloro-N-[(3R)-3-[4-[[(E)-2-cyano-2-isocyano-1-(methylamino)ethenyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide;2-chloro-N-[(3R)-3-[4-[cyclohexylcarbamoyl-[(4-methyl-3-pyridinyl)methyl]amino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide;6-chloro-2,4-dimethyl-N-[(3R)-3-[4-[[(E)-1-(methylamino)-2-nitroethenyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide;6-chloro-2,4-dimethyl-N-[(3R)-3-[4-[(N'-methyl-N-methylperoxysulfanylcarbamimidoyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide;6-chloro-2,4-dimethyl-N-[(3R)-3-[4-[(4-methyl-3-pyridinyl)methyl-(propan-2-ylcarbamoyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide;2,6-dichloro-N-[(3R)-3-[4-[(6-cyano-2-pyridinyl)methyl-(ethylcarbamoyl)amino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide;2,6-dichloro-N-[(3R)-3-[4-[(6-cyano-2-pyridinyl)methyl-(oxan-4-ylcarbamoyl)amino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide;2,6-dichloro-4-methyl-N-[(3R)-3-[4-[[(E)-N-methyl-N'-nitrocarbamimidoyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide

6-chloro-N-[(3R)-3-[4-[[(E)-2-cyano-2-isocyano-1-(methylamino)ethenyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide;2-chloro-N-[(3R)-3-[4-[cyclohexylcarbamoyl-[(4-methyl-3-pyridinyl)methyl]amino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide;6-chloro-2,4-dimethyl-N-[(3R)-3-[4-[[(E)-1-(methylamino)-2-nitroethenyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide;6-chloro-2,4-dimethyl-N-[(3R)-3-[4-[(N'-methyl-N-methylperoxysulfanylcarbamimidoyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide;6-chloro-2,4-dimethyl-N-[(3R)-3-[4-[(4-methyl-3-pyridinyl)methyl-(propan-2-ylcarbamoyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide;2,6-dichloro-N-[(3R)-3-[4-[(6-cyano-2-pyridinyl)methyl-(ethylcarbamoyl)amino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide;2,6-dichloro-N-[(3R)-3-[4-[(6-cyano-2-pyridinyl)methyl-(oxan-4-ylcarbamoyl)amino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide;2,6-dichloro-4-methyl-N-[(3R)-3-[4-[[(E)-N-methyl-N'-nitrocarbamimidoyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide (PubChem CID 172920624) has the molecular formula C213H291Cl11N52O19S5 and a molecular weight of 4434.33 g/mol. Its IUPAC name is 6-chloro-N-[(3R)-3-[4-[[(E)-2-cyano-2-isocyano-1-(methylamino)ethenyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide;2-chloro-N-[(3R)-3-[4-[cyclohexylcarbamoyl-[(4-methyl-3-pyridinyl)methyl]amino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide;6-chloro-2,4-dimethyl-N-[(3R)-3-[4-[[(E)-1-(methylamino)-2-nitroethenyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide;6-chloro-2,4-dimethyl-N-[(3R)-3-[4-[(N'-methyl-N-methylperoxysulfanylcarbamimidoyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide;6-chloro-2,4-dimethyl-N-[(3R)-3-[4-[(4-methyl-3-pyridinyl)methyl-(propan-2-ylcarbamoyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide;2,6-dichloro-N-[(3R)-3-[4-[(6-cyano-2-pyridinyl)methyl-(ethylcarbamoyl)amino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide;2,6-dichloro-N-[(3R)-3-[4-[(6-cyano-2-pyridinyl)methyl-(oxan-4-ylcarbamoyl)amino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide;2,6-dichloro-4-methyl-N-[(3R)-3-[4-[[(E)-N-methyl-N'-nitrocarbamimidoyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-chloro-N-[(3R)-3-[4-[[(E)-2-cyano-2-isocyano-1-(methylamino)ethenyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide;2-chloro-N-[(3R)-3-[4-[cyclohexylcarbamoyl-[(4-methyl-3-pyridinyl)methyl]amino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide;6-chloro-2,4-dimethyl-N-[(3R)-3-[4-[[(E)-1-(methylamino)-2-nitroethenyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide;6-chloro-2,4-dimethyl-N-[(3R)-3-[4-[(N'-methyl-N-methylperoxysulfanylcarbamimidoyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide;6-chloro-2,4-dimethyl-N-[(3R)-3-[4-[(4-methyl-3-pyridinyl)methyl-(propan-2-ylcarbamoyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide;2,6-dichloro-N-[(3R)-3-[4-[(6-cyano-2-pyridinyl)methyl-(ethylcarbamoyl)amino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide;2,6-dichloro-N-[(3R)-3-[4-[(6-cyano-2-pyridinyl)methyl-(oxan-4-ylcarbamoyl)amino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide;2,6-dichloro-4-methyl-N-[(3R)-3-[4-[[(E)-N-methyl-N'-nitrocarbamimidoyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide
PubChem CID172920624
Molecular FormulaC213H291Cl11N52O19S5
Molecular Weight4434.33 g/mol
Exact Mass4425.86
IUPAC Name6-chloro-N-[(3R)-3-[4-[[(E)-2-cyano-2-isocyano-1-(methylamino)ethenyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide;2-chloro-N-[(3R)-3-[4-[cyclohexylcarbamoyl-[(4-methyl-3-pyridinyl)methyl]amino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide;6-chloro-2,4-dimethyl-N-[(3R)-3-[4-[[(E)-1-(methylamino)-2-nitroethenyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide;6-chloro-2,4-dimethyl-N-[(3R)-3-[4-[(N'-methyl-N-methylperoxysulfanylcarbamimidoyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide;6-chloro-2,4-dimethyl-N-[(3R)-3-[4-[(4-methyl-3-pyridinyl)methyl-(propan-2-ylcarbamoyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide;2,6-dichloro-N-[(3R)-3-[4-[(6-cyano-2-pyridinyl)methyl-(ethylcarbamoyl)amino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide;2,6-dichloro-N-[(3R)-3-[4-[(6-cyano-2-pyridinyl)methyl-(oxan-4-ylcarbamoyl)amino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide;2,6-dichloro-4-methyl-N-[(3R)-3-[4-[[(E)-N-methyl-N'-nitrocarbamimidoyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide
SMILESC/N=C(\NSOOC)N(Cc1ccsc1)C1CCN([C@H](C)CCNC(=O)c2c(C)cc(Cl)nc2C)CC1.CCNC(=O)N(Cc1cccc(C#N)n1)C1CCN([C@H](C)CCNC(=O)c2c(C)cc(Cl)nc2Cl)CC1.CN/C(=C\[N+](=O)[O-])N(Cc1ccsc1)C1CCN([C@H](C)CCNC(=O)c2c(C)cc(Cl)nc2C)CC1.CN/C(=N\[N+](=O)[O-])N(Cc1ccsc1)C1CCN([C@H](C)CCNC(=O)c2c(C)cc(Cl)nc2Cl)CC1.Cc1cc(Cl)nc(Cl)c1C(=O)NCC[C@@H](C)N1CCC(N(Cc2cccc(C#N)n2)C(=O)NC2CCOCC2)CC1.Cc1ccncc1CN(C(=O)NC(C)C)C1CCN([C@H](C)CCNC(=O)c2c(C)cc(Cl)nc2C)CC1.Cc1ccncc1CN(C(=O)NC1CCCCC1)C1CCN([C@H](C)CCNC(=O)c2c(C)ccnc2Cl)CC1.[C-]#[N+]/C(C#N)=C(\NC)N(Cc1ccsc1)C1CCN([C@H](C)CCNC(=O)c2c(C)cc(Cl)nc2C)CC1
InChIInChI=1S/C30H43ClN6O2.C29H37Cl2N7O3.C28H41ClN6O2.C27H34ClN7OS.C26H33Cl2N7O2.C25H37ClN6O3S2.C25H35ClN6O3S.C23H31Cl2N7O3S/c1-21-9-14-32-19-24(21)20-37(30(39)35-25-7-5-4-6-8-25)26-12-17-36(18-13-26)23(3)11-16-34-29(38)27-22(2)10-15-33-28(27)31;1-19-16-25(30)36-27(31)26(19)28(39)33-11-6-20(2)37-12-7-24(8-13-37)38(18-23-5-3-4-22(17-32)34-23)29(40)35-21-9-14-41-15-10-21;1-18(2)32-28(37)35(17-23-16-30-11-7-19(23)3)24-9-13-34(14-10-24)21(5)8-12-31-27(36)26-20(4)15-25(29)33-22(26)6;1-18-14-24(28)33-20(3)25(18)27(36)32-10-6-19(2)34-11-7-22(8-12-34)35(16-21-9-13-37-17-21)26(31-5)23(15-29)30-4;1-4-30-26(37)35(16-20-7-5-6-19(15-29)32-20)21-9-12-34(13-10-21)18(3)8-11-31-25(36)23-17(2)14-22(27)33-24(23)28;1-17-14-22(26)29-19(3)23(17)24(33)28-10-6-18(2)31-11-7-21(8-12-31)32(15-20-9-13-36-16-20)25(27-4)30-37-35-34-5;1-17-13-22(26)29-19(3)24(17)25(33)28-9-5-18(2)30-10-6-21(7-11-30)31(14-20-8-12-36-16-20)23(27-4)15-32(34)35;1-15-12-19(24)28-21(25)20(15)22(33)27-8-4-16(2)30-9-5-18(6-10-30)31(13-17-7-11-36-14-17)23(26-3)29-32(34)35/h9-10,14-15,19,23,25-26H,4-8,11-13,16-18,20H2,1-3H3,(H,34,38)(H,35,39);3-5,16,20-21,24H,6-15,18H2,1-2H3,(H,33,39)(H,35,40);7,11,15-16,18,21,24H,8-10,12-14,17H2,1-6H3,(H,31,36)(H,32,37);9,13-14,17,19,22,31H,6-8,10-12,16H2,1-3,5H3,(H,32,36);5-7,14,18,21H,4,8-13,16H2,1-3H3,(H,30,37)(H,31,36);9,13-14,16,18,21H,6-8,10-12,15H2,1-5H3,(H,27,30)(H,28,33);8,12-13,15-16,18,21,27H,5-7,9-11,14H2,1-4H3,(H,28,33);7,11-12,14,16,18H,4-6,8-10,13H2,1-3H3,(H,26,29)(H,27,33)/b;;;26-23+;;;23-15+;/t23-;20-;21-;19-;3*18-;16-/m11111111/s1
InChIKeyAQULTIYATHHOTH-UDGGSEQZSA-N
XLogP35.92
TPSA818.26 Ų
H-Bond Donors16
H-Bond Acceptors52
Rotatable Bonds77
Heavy Atoms300
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004434.33
LogP ≤ 535.92
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1052

Analyze 6-chloro-N-[(3R)-3-[4-[[(E)-2-cyano-2-isocyano-1-(methylamino)ethenyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide;2-chloro-N-[(3R)-3-[4-[cyclohexylcarbamoyl-[(4-methyl-3-pyridinyl)methyl]amino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide;6-chloro-2,4-dimethyl-N-[(3R)-3-[4-[[(E)-1-(methylamino)-2-nitroethenyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide;6-chloro-2,4-dimethyl-N-[(3R)-3-[4-[(N'-methyl-N-methylperoxysulfanylcarbamimidoyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide;6-chloro-2,4-dimethyl-N-[(3R)-3-[4-[(4-methyl-3-pyridinyl)methyl-(propan-2-ylcarbamoyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide;2,6-dichloro-N-[(3R)-3-[4-[(6-cyano-2-pyridinyl)methyl-(ethylcarbamoyl)amino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide;2,6-dichloro-N-[(3R)-3-[4-[(6-cyano-2-pyridinyl)methyl-(oxan-4-ylcarbamoyl)amino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide;2,6-dichloro-4-methyl-N-[(3R)-3-[4-[[(E)-N-methyl-N'-nitrocarbamimidoyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[(3R)-3-[4-[[(E)-2-cyano-2-isocyano-1-(methylamino)ethenyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide;2-chloro-N-[(3R)-3-[4-[cyclohexylcarbamoyl-[(4-methyl-3-pyridinyl)methyl]amino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide;6-chloro-2,4-dimethyl-N-[(3R)-3-[4-[[(E)-1-(methylamino)-2-nitroethenyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide;6-chloro-2,4-dimethyl-N-[(3R)-3-[4-[(N'-methyl-N-methylperoxysulfanylcarbamimidoyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide;6-chloro-2,4-dimethyl-N-[(3R)-3-[4-[(4-methyl-3-pyridinyl)methyl-(propan-2-ylcarbamoyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide;2,6-dichloro-N-[(3R)-3-[4-[(6-cyano-2-pyridinyl)methyl-(ethylcarbamoyl)amino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide;2,6-dichloro-N-[(3R)-3-[4-[(6-cyano-2-pyridinyl)methyl-(oxan-4-ylcarbamoyl)amino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide;2,6-dichloro-4-methyl-N-[(3R)-3-[4-[[(E)-N-methyl-N'-nitrocarbamimidoyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide?
The IUPAC name of 6-chloro-N-[(3R)-3-[4-[[(E)-2-cyano-2-isocyano-1-(methylamino)ethenyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide;2-chloro-N-[(3R)-3-[4-[cyclohexylcarbamoyl-[(4-methyl-3-pyridinyl)methyl]amino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide;6-chloro-2,4-dimethyl-N-[(3R)-3-[4-[[(E)-1-(methylamino)-2-nitroethenyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide;6-chloro-2,4-dimethyl-N-[(3R)-3-[4-[(N'-methyl-N-methylperoxysulfanylcarbamimidoyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide;6-chloro-2,4-dimethyl-N-[(3R)-3-[4-[(4-methyl-3-pyridinyl)methyl-(propan-2-ylcarbamoyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide;2,6-dichloro-N-[(3R)-3-[4-[(6-cyano-2-pyridinyl)methyl-(ethylcarbamoyl)amino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide;2,6-dichloro-N-[(3R)-3-[4-[(6-cyano-2-pyridinyl)methyl-(oxan-4-ylcarbamoyl)amino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide;2,6-dichloro-4-methyl-N-[(3R)-3-[4-[[(E)-N-methyl-N'-nitrocarbamimidoyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide (CID 172920624) is 6-chloro-N-[(3R)-3-[4-[[(E)-2-cyano-2-isocyano-1-(methylamino)ethenyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide;2-chloro-N-[(3R)-3-[4-[cyclohexylcarbamoyl-[(4-methyl-3-pyridinyl)methyl]amino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide;6-chloro-2,4-dimethyl-N-[(3R)-3-[4-[[(E)-1-(methylamino)-2-nitroethenyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide;6-chloro-2,4-dimethyl-N-[(3R)-3-[4-[(N'-methyl-N-methylperoxysulfanylcarbamimidoyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide;6-chloro-2,4-dimethyl-N-[(3R)-3-[4-[(4-methyl-3-pyridinyl)methyl-(propan-2-ylcarbamoyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide;2,6-dichloro-N-[(3R)-3-[4-[(6-cyano-2-pyridinyl)methyl-(ethylcarbamoyl)amino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide;2,6-dichloro-N-[(3R)-3-[4-[(6-cyano-2-pyridinyl)methyl-(oxan-4-ylcarbamoyl)amino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide;2,6-dichloro-4-methyl-N-[(3R)-3-[4-[[(E)-N-methyl-N'-nitrocarbamimidoyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide.
What is the SMILES notation for 6-chloro-N-[(3R)-3-[4-[[(E)-2-cyano-2-isocyano-1-(methylamino)ethenyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide;2-chloro-N-[(3R)-3-[4-[cyclohexylcarbamoyl-[(4-methyl-3-pyridinyl)methyl]amino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide;6-chloro-2,4-dimethyl-N-[(3R)-3-[4-[[(E)-1-(methylamino)-2-nitroethenyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide;6-chloro-2,4-dimethyl-N-[(3R)-3-[4-[(N'-methyl-N-methylperoxysulfanylcarbamimidoyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide;6-chloro-2,4-dimethyl-N-[(3R)-3-[4-[(4-methyl-3-pyridinyl)methyl-(propan-2-ylcarbamoyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide;2,6-dichloro-N-[(3R)-3-[4-[(6-cyano-2-pyridinyl)methyl-(ethylcarbamoyl)amino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide;2,6-dichloro-N-[(3R)-3-[4-[(6-cyano-2-pyridinyl)methyl-(oxan-4-ylcarbamoyl)amino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide;2,6-dichloro-4-methyl-N-[(3R)-3-[4-[[(E)-N-methyl-N'-nitrocarbamimidoyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide?
The canonical SMILES for 6-chloro-N-[(3R)-3-[4-[[(E)-2-cyano-2-isocyano-1-(methylamino)ethenyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide;2-chloro-N-[(3R)-3-[4-[cyclohexylcarbamoyl-[(4-methyl-3-pyridinyl)methyl]amino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide;6-chloro-2,4-dimethyl-N-[(3R)-3-[4-[[(E)-1-(methylamino)-2-nitroethenyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide;6-chloro-2,4-dimethyl-N-[(3R)-3-[4-[(N'-methyl-N-methylperoxysulfanylcarbamimidoyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide;6-chloro-2,4-dimethyl-N-[(3R)-3-[4-[(4-methyl-3-pyridinyl)methyl-(propan-2-ylcarbamoyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide;2,6-dichloro-N-[(3R)-3-[4-[(6-cyano-2-pyridinyl)methyl-(ethylcarbamoyl)amino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide;2,6-dichloro-N-[(3R)-3-[4-[(6-cyano-2-pyridinyl)methyl-(oxan-4-ylcarbamoyl)amino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide;2,6-dichloro-4-methyl-N-[(3R)-3-[4-[[(E)-N-methyl-N'-nitrocarbamimidoyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide is C/N=C(\NSOOC)N(Cc1ccsc1)C1CCN([C@H](C)CCNC(=O)c2c(C)cc(Cl)nc2C)CC1.CCNC(=O)N(Cc1cccc(C#N)n1)C1CCN([C@H](C)CCNC(=O)c2c(C)cc(Cl)nc2Cl)CC1.CN/C(=C\[N+](=O)[O-])N(Cc1ccsc1)C1CCN([C@H](C)CCNC(=O)c2c(C)cc(Cl)nc2C)CC1.CN/C(=N\[N+](=O)[O-])N(Cc1ccsc1)C1CCN([C@H](C)CCNC(=O)c2c(C)cc(Cl)nc2Cl)CC1.Cc1cc(Cl)nc(Cl)c1C(=O)NCC[C@@H](C)N1CCC(N(Cc2cccc(C#N)n2)C(=O)NC2CCOCC2)CC1.Cc1ccncc1CN(C(=O)NC(C)C)C1CCN([C@H](C)CCNC(=O)c2c(C)cc(Cl)nc2C)CC1.Cc1ccncc1CN(C(=O)NC1CCCCC1)C1CCN([C@H](C)CCNC(=O)c2c(C)ccnc2Cl)CC1.[C-]#[N+]/C(C#N)=C(\NC)N(Cc1ccsc1)C1CCN([C@H](C)CCNC(=O)c2c(C)cc(Cl)nc2C)CC1.
What is the InChIKey of 6-chloro-N-[(3R)-3-[4-[[(E)-2-cyano-2-isocyano-1-(methylamino)ethenyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide;2-chloro-N-[(3R)-3-[4-[cyclohexylcarbamoyl-[(4-methyl-3-pyridinyl)methyl]amino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide;6-chloro-2,4-dimethyl-N-[(3R)-3-[4-[[(E)-1-(methylamino)-2-nitroethenyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide;6-chloro-2,4-dimethyl-N-[(3R)-3-[4-[(N'-methyl-N-methylperoxysulfanylcarbamimidoyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide;6-chloro-2,4-dimethyl-N-[(3R)-3-[4-[(4-methyl-3-pyridinyl)methyl-(propan-2-ylcarbamoyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide;2,6-dichloro-N-[(3R)-3-[4-[(6-cyano-2-pyridinyl)methyl-(ethylcarbamoyl)amino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide;2,6-dichloro-N-[(3R)-3-[4-[(6-cyano-2-pyridinyl)methyl-(oxan-4-ylcarbamoyl)amino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide;2,6-dichloro-4-methyl-N-[(3R)-3-[4-[[(E)-N-methyl-N'-nitrocarbamimidoyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide?
The InChIKey is AQULTIYATHHOTH-UDGGSEQZSA-N. The full InChI is InChI=1S/C30H43ClN6O2.C29H37Cl2N7O3.C28H41ClN6O2.C27H34ClN7OS.C26H33Cl2N7O2.C25H37ClN6O3S2.C25H35ClN6O3S.C23H31Cl2N7O3S/c1-21-9-14-32-19-24(21)20-37(30(39)35-25-7-5-4-6-8-25)26-12-17-36(18-13-26)23(3)11-16-34-29(38)27-22(2)10-15-33-28(27)31;1-19-16-25(30)36-27(31)26(19)28(39)33-11-6-20(2)37-12-7-24(8-13-37)38(18-23-5-3-4-22(17-32)34-23)29(40)35-21-9-14-41-15-10-21;1-18(2)32-28(37)35(17-23-16-30-11-7-19(23)3)24-9-13-34(14-10-24)21(5)8-12-31-27(36)26-20(4)15-25(29)33-22(26)6;1-18-14-24(28)33-20(3)25(18)27(36)32-10-6-19(2)34-11-7-22(8-12-34)35(16-21-9-13-37-17-21)26(31-5)23(15-29)30-4;1-4-30-26(37)35(16-20-7-5-6-19(15-29)32-20)21-9-12-34(13-10-21)18(3)8-11-31-25(36)23-17(2)14-22(27)33-24(23)28;1-17-14-22(26)29-19(3)23(17)24(33)28-10-6-18(2)31-11-7-21(8-12-31)32(15-20-9-13-36-16-20)25(27-4)30-37-35-34-5;1-17-13-22(26)29-19(3)24(17)25(33)28-9-5-18(2)30-10-6-21(7-11-30)31(14-20-8-12-36-16-20)23(27-4)15-32(34)35;1-15-12-19(24)28-21(25)20(15)22(33)27-8-4-16(2)30-9-5-18(6-10-30)31(13-17-7-11-36-14-17)23(26-3)29-32(34)35/h9-10,14-15,19,23,25-26H,4-8,11-13,16-18,20H2,1-3H3,(H,34,38)(H,35,39);3-5,16,20-21,24H,6-15,18H2,1-2H3,(H,33,39)(H,35,40);7,11,15-16,18,21,24H,8-10,12-14,17H2,1-6H3,(H,31,36)(H,32,37);9,13-14,17,19,22,31H,6-8,10-12,16H2,1-3,5H3,(H,32,36);5-7,14,18,21H,4,8-13,16H2,1-3H3,(H,30,37)(H,31,36);9,13-14,16,18,21H,6-8,10-12,15H2,1-5H3,(H,27,30)(H,28,33);8,12-13,15-16,18,21,27H,5-7,9-11,14H2,1-4H3,(H,28,33);7,11-12,14,16,18H,4-6,8-10,13H2,1-3H3,(H,26,29)(H,27,33)/b;;;26-23+;;;23-15+;/t23-;20-;21-;19-;3*18-;16-/m11111111/s1.
What are the key properties of 6-chloro-N-[(3R)-3-[4-[[(E)-2-cyano-2-isocyano-1-(methylamino)ethenyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide;2-chloro-N-[(3R)-3-[4-[cyclohexylcarbamoyl-[(4-methyl-3-pyridinyl)methyl]amino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide;6-chloro-2,4-dimethyl-N-[(3R)-3-[4-[[(E)-1-(methylamino)-2-nitroethenyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide;6-chloro-2,4-dimethyl-N-[(3R)-3-[4-[(N'-methyl-N-methylperoxysulfanylcarbamimidoyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide;6-chloro-2,4-dimethyl-N-[(3R)-3-[4-[(4-methyl-3-pyridinyl)methyl-(propan-2-ylcarbamoyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide;2,6-dichloro-N-[(3R)-3-[4-[(6-cyano-2-pyridinyl)methyl-(ethylcarbamoyl)amino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide;2,6-dichloro-N-[(3R)-3-[4-[(6-cyano-2-pyridinyl)methyl-(oxan-4-ylcarbamoyl)amino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide;2,6-dichloro-4-methyl-N-[(3R)-3-[4-[[(E)-N-methyl-N'-nitrocarbamimidoyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide?
6-chloro-N-[(3R)-3-[4-[[(E)-2-cyano-2-isocyano-1-(methylamino)ethenyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide;2-chloro-N-[(3R)-3-[4-[cyclohexylcarbamoyl-[(4-methyl-3-pyridinyl)methyl]amino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide;6-chloro-2,4-dimethyl-N-[(3R)-3-[4-[[(E)-1-(methylamino)-2-nitroethenyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide;6-chloro-2,4-dimethyl-N-[(3R)-3-[4-[(N'-methyl-N-methylperoxysulfanylcarbamimidoyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide;6-chloro-2,4-dimethyl-N-[(3R)-3-[4-[(4-methyl-3-pyridinyl)methyl-(propan-2-ylcarbamoyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide;2,6-dichloro-N-[(3R)-3-[4-[(6-cyano-2-pyridinyl)methyl-(ethylcarbamoyl)amino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide;2,6-dichloro-N-[(3R)-3-[4-[(6-cyano-2-pyridinyl)methyl-(oxan-4-ylcarbamoyl)amino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide;2,6-dichloro-4-methyl-N-[(3R)-3-[4-[[(E)-N-methyl-N'-nitrocarbamimidoyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide has a molecular weight of 4434.33 g/mol, XLogP of 35.92, 77 rotatable bonds, 16 hydrogen bond donors, and 52 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[(3R)-3-[4-[[(E)-2-cyano-2-isocyano-1-(methylamino)ethenyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide;2-chloro-N-[(3R)-3-[4-[cyclohexylcarbamoyl-[(4-methyl-3-pyridinyl)methyl]amino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide;6-chloro-2,4-dimethyl-N-[(3R)-3-[4-[[(E)-1-(methylamino)-2-nitroethenyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide;6-chloro-2,4-dimethyl-N-[(3R)-3-[4-[(N'-methyl-N-methylperoxysulfanylcarbamimidoyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide;6-chloro-2,4-dimethyl-N-[(3R)-3-[4-[(4-methyl-3-pyridinyl)methyl-(propan-2-ylcarbamoyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide;2,6-dichloro-N-[(3R)-3-[4-[(6-cyano-2-pyridinyl)methyl-(ethylcarbamoyl)amino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide;2,6-dichloro-N-[(3R)-3-[4-[(6-cyano-2-pyridinyl)methyl-(oxan-4-ylcarbamoyl)amino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide;2,6-dichloro-4-methyl-N-[(3R)-3-[4-[[(E)-N-methyl-N'-nitrocarbamimidoyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide is sourced from PubChem (CID 172920624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).