6-cyano-2,4-dimethyl-N-[(3R)-3-[4-[methylcarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide;2,6-dichloro-N-[(3R)-3-[4-[[2-(2-methoxyethoxy)acetyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide;2,4-dichloro-6-methyl-N-[(3R)-3-[4-[methylcarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]benzamide;4,6-dimethyl-N-[3-[4-[(2-pyridin-3-ylsulfanylacetyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyrimidine-5-carboxamide

C103H138Cl4N20O10S5 — CID 160998229

IUPAC6-cyano-2,4-dimethyl-N-[(3R)-3-[4-[methylcarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide;2,6-dichloro-N-[(3R)-3-[4-[[2-(2-methoxyethoxy)acetyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide;2,4-dichloro-6-methyl-N-[(3R)-3-[4-[methylcarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]benzamide;4,6-dimethyl-N-[3-[4-[(2-pyridin-3-ylsulfanylacetyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyrimidine-5-carboxamide
SMILESCNC(=O)N(Cc1ccsc1)C1CCN([C@H](C)CCNC(=O)c2c(C)cc(C#N)nc2C)CC1.CNC(=O)N(Cc1ccsc1)C1CCN([C@H](C)CCNC(=O)c2c(C)cc(Cl)cc2Cl)CC1.COCCOCC(=O)N(Cc1ccsc1)C1CCN([C@H](C)CCNC(=O)c2c(C)cc(Cl)nc2Cl)CC1.Cc1ncnc(C)c1C(=O)NCCC(C)N1CCC(N(Cc2ccsc2)C(=O)CSc2cccnc2)CC1
InChIInChI=1S/C28H36N6O2S2.C26H36Cl2N4O4S.C25H34N6O2S.C24H32Cl2N4O2S/c1-20(6-11-30-28(36)27-21(2)31-19-32-22(27)3)33-12-7-24(8-13-33)34(16-23-9-14-37-17-23)26(35)18-38-25-5-4-10-29-15-25;1-18-14-22(27)30-25(28)24(18)26(34)29-8-4-19(2)31-9-5-21(6-10-31)32(15-20-7-13-37-17-20)23(33)16-36-12-11-35-3;1-17-13-21(14-26)29-19(3)23(17)24(32)28-9-5-18(2)30-10-6-22(7-11-30)31(25(33)27-4)15-20-8-12-34-16-20;1-16-12-19(25)13-21(26)22(16)23(31)28-8-4-17(2)29-9-5-20(6-10-29)30(24(32)27-3)14-18-7-11-33-15-18/h4-5,9-10,14-15,17,19-20,24H,6-8,11-13,16,18H2,1-3H3,(H,30,36);7,13-14,17,19,21H,4-6,8-12,15-16H2,1-3H3,(H,29,34);8,12-13,16,18,22H,5-7,9-11,15H2,1-4H3,(H,27,33)(H,28,32);7,11-13,15,17,20H,4-6,8-10,14H2,1-3H3,(H,27,32)(H,28,31)/t;19-;18-;17-/m.111/s1
InChIKeyTVNJEECVHQEBJB-NEMZUFGKSA-N
MW2118.51 g/mol
LogP17.39
Rot. Bonds40

About 6-cyano-2,4-dimethyl-N-[(3R)-3-[4-[methylcarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide;2,6-dichloro-N-[(3R)-3-[4-[[2-(2-methoxyethoxy)acetyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide;2,4-dichloro-6-methyl-N-[(3R)-3-[4-[methylcarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]benzamide;4,6-dimethyl-N-[3-[4-[(2-pyridin-3-ylsulfanylacetyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyrimidine-5-carboxamide

6-cyano-2,4-dimethyl-N-[(3R)-3-[4-[methylcarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide;2,6-dichloro-N-[(3R)-3-[4-[[2-(2-methoxyethoxy)acetyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide;2,4-dichloro-6-methyl-N-[(3R)-3-[4-[methylcarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]benzamide;4,6-dimethyl-N-[3-[4-[(2-pyridin-3-ylsulfanylacetyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyrimidine-5-carboxamide (PubChem CID 160998229) has the molecular formula C103H138Cl4N20O10S5 and a molecular weight of 2118.51 g/mol. Its IUPAC name is 6-cyano-2,4-dimethyl-N-[(3R)-3-[4-[methylcarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide;2,6-dichloro-N-[(3R)-3-[4-[[2-(2-methoxyethoxy)acetyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide;2,4-dichloro-6-methyl-N-[(3R)-3-[4-[methylcarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]benzamide;4,6-dimethyl-N-[3-[4-[(2-pyridin-3-ylsulfanylacetyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name6-cyano-2,4-dimethyl-N-[(3R)-3-[4-[methylcarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide;2,6-dichloro-N-[(3R)-3-[4-[[2-(2-methoxyethoxy)acetyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide;2,4-dichloro-6-methyl-N-[(3R)-3-[4-[methylcarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]benzamide;4,6-dimethyl-N-[3-[4-[(2-pyridin-3-ylsulfanylacetyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyrimidine-5-carboxamide
PubChem CID160998229
Molecular FormulaC103H138Cl4N20O10S5
Molecular Weight2118.51 g/mol
Exact Mass2114.83
IUPAC Name6-cyano-2,4-dimethyl-N-[(3R)-3-[4-[methylcarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide;2,6-dichloro-N-[(3R)-3-[4-[[2-(2-methoxyethoxy)acetyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide;2,4-dichloro-6-methyl-N-[(3R)-3-[4-[methylcarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]benzamide;4,6-dimethyl-N-[3-[4-[(2-pyridin-3-ylsulfanylacetyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyrimidine-5-carboxamide
SMILESCNC(=O)N(Cc1ccsc1)C1CCN([C@H](C)CCNC(=O)c2c(C)cc(C#N)nc2C)CC1.CNC(=O)N(Cc1ccsc1)C1CCN([C@H](C)CCNC(=O)c2c(C)cc(Cl)cc2Cl)CC1.COCCOCC(=O)N(Cc1ccsc1)C1CCN([C@H](C)CCNC(=O)c2c(C)cc(Cl)nc2Cl)CC1.Cc1ncnc(C)c1C(=O)NCCC(C)N1CCC(N(Cc2ccsc2)C(=O)CSc2cccnc2)CC1
InChIInChI=1S/C28H36N6O2S2.C26H36Cl2N4O4S.C25H34N6O2S.C24H32Cl2N4O2S/c1-20(6-11-30-28(36)27-21(2)31-19-32-22(27)3)33-12-7-24(8-13-33)34(16-23-9-14-37-17-23)26(35)18-38-25-5-4-10-29-15-25;1-18-14-22(27)30-25(28)24(18)26(34)29-8-4-19(2)31-9-5-21(6-10-31)32(15-20-7-13-37-17-20)23(33)16-36-12-11-35-3;1-17-13-21(14-26)29-19(3)23(17)24(32)28-9-5-18(2)30-10-6-22(7-11-30)31(25(33)27-4)15-20-8-12-34-16-20;1-16-12-19(25)13-21(26)22(16)23(31)28-8-4-17(2)29-9-5-20(6-10-29)30(24(32)27-3)14-18-7-11-33-15-18/h4-5,9-10,14-15,17,19-20,24H,6-8,11-13,16,18H2,1-3H3,(H,30,36);7,13-14,17,19,21H,4-6,8-12,15-16H2,1-3H3,(H,29,34);8,12-13,16,18,22H,5-7,9-11,15H2,1-4H3,(H,27,33)(H,28,32);7,11-13,15,17,20H,4-6,8-10,14H2,1-3H3,(H,27,32)(H,28,31)/t;19-;18-;17-/m.111/s1
InChIKeyTVNJEECVHQEBJB-NEMZUFGKSA-N
XLogP17.39
TPSA341.36 Ų
H-Bond Donors6
H-Bond Acceptors25
Rotatable Bonds40
Heavy Atoms142
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002118.51
LogP ≤ 517.39
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 6-cyano-2,4-dimethyl-N-[(3R)-3-[4-[methylcarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide;2,6-dichloro-N-[(3R)-3-[4-[[2-(2-methoxyethoxy)acetyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide;2,4-dichloro-6-methyl-N-[(3R)-3-[4-[methylcarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]benzamide;4,6-dimethyl-N-[3-[4-[(2-pyridin-3-ylsulfanylacetyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyrimidine-5-carboxamide with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of 6-cyano-2,4-dimethyl-N-[(3R)-3-[4-[methylcarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide;2,6-dichloro-N-[(3R)-3-[4-[[2-(2-methoxyethoxy)acetyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide;2,4-dichloro-6-methyl-N-[(3R)-3-[4-[methylcarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]benzamide;4,6-dimethyl-N-[3-[4-[(2-pyridin-3-ylsulfanylacetyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyrimidine-5-carboxamide?
The IUPAC name of 6-cyano-2,4-dimethyl-N-[(3R)-3-[4-[methylcarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide;2,6-dichloro-N-[(3R)-3-[4-[[2-(2-methoxyethoxy)acetyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide;2,4-dichloro-6-methyl-N-[(3R)-3-[4-[methylcarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]benzamide;4,6-dimethyl-N-[3-[4-[(2-pyridin-3-ylsulfanylacetyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyrimidine-5-carboxamide (CID 160998229) is 6-cyano-2,4-dimethyl-N-[(3R)-3-[4-[methylcarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide;2,6-dichloro-N-[(3R)-3-[4-[[2-(2-methoxyethoxy)acetyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide;2,4-dichloro-6-methyl-N-[(3R)-3-[4-[methylcarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]benzamide;4,6-dimethyl-N-[3-[4-[(2-pyridin-3-ylsulfanylacetyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyrimidine-5-carboxamide.
What is the SMILES notation for 6-cyano-2,4-dimethyl-N-[(3R)-3-[4-[methylcarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide;2,6-dichloro-N-[(3R)-3-[4-[[2-(2-methoxyethoxy)acetyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide;2,4-dichloro-6-methyl-N-[(3R)-3-[4-[methylcarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]benzamide;4,6-dimethyl-N-[3-[4-[(2-pyridin-3-ylsulfanylacetyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyrimidine-5-carboxamide?
The canonical SMILES for 6-cyano-2,4-dimethyl-N-[(3R)-3-[4-[methylcarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide;2,6-dichloro-N-[(3R)-3-[4-[[2-(2-methoxyethoxy)acetyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide;2,4-dichloro-6-methyl-N-[(3R)-3-[4-[methylcarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]benzamide;4,6-dimethyl-N-[3-[4-[(2-pyridin-3-ylsulfanylacetyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyrimidine-5-carboxamide is CNC(=O)N(Cc1ccsc1)C1CCN([C@H](C)CCNC(=O)c2c(C)cc(C#N)nc2C)CC1.CNC(=O)N(Cc1ccsc1)C1CCN([C@H](C)CCNC(=O)c2c(C)cc(Cl)cc2Cl)CC1.COCCOCC(=O)N(Cc1ccsc1)C1CCN([C@H](C)CCNC(=O)c2c(C)cc(Cl)nc2Cl)CC1.Cc1ncnc(C)c1C(=O)NCCC(C)N1CCC(N(Cc2ccsc2)C(=O)CSc2cccnc2)CC1.
What is the InChIKey of 6-cyano-2,4-dimethyl-N-[(3R)-3-[4-[methylcarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide;2,6-dichloro-N-[(3R)-3-[4-[[2-(2-methoxyethoxy)acetyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide;2,4-dichloro-6-methyl-N-[(3R)-3-[4-[methylcarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]benzamide;4,6-dimethyl-N-[3-[4-[(2-pyridin-3-ylsulfanylacetyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyrimidine-5-carboxamide?
The InChIKey is TVNJEECVHQEBJB-NEMZUFGKSA-N. The full InChI is InChI=1S/C28H36N6O2S2.C26H36Cl2N4O4S.C25H34N6O2S.C24H32Cl2N4O2S/c1-20(6-11-30-28(36)27-21(2)31-19-32-22(27)3)33-12-7-24(8-13-33)34(16-23-9-14-37-17-23)26(35)18-38-25-5-4-10-29-15-25;1-18-14-22(27)30-25(28)24(18)26(34)29-8-4-19(2)31-9-5-21(6-10-31)32(15-20-7-13-37-17-20)23(33)16-36-12-11-35-3;1-17-13-21(14-26)29-19(3)23(17)24(32)28-9-5-18(2)30-10-6-22(7-11-30)31(25(33)27-4)15-20-8-12-34-16-20;1-16-12-19(25)13-21(26)22(16)23(31)28-8-4-17(2)29-9-5-20(6-10-29)30(24(32)27-3)14-18-7-11-33-15-18/h4-5,9-10,14-15,17,19-20,24H,6-8,11-13,16,18H2,1-3H3,(H,30,36);7,13-14,17,19,21H,4-6,8-12,15-16H2,1-3H3,(H,29,34);8,12-13,16,18,22H,5-7,9-11,15H2,1-4H3,(H,27,33)(H,28,32);7,11-13,15,17,20H,4-6,8-10,14H2,1-3H3,(H,27,32)(H,28,31)/t;19-;18-;17-/m.111/s1.
What are the key properties of 6-cyano-2,4-dimethyl-N-[(3R)-3-[4-[methylcarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide;2,6-dichloro-N-[(3R)-3-[4-[[2-(2-methoxyethoxy)acetyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide;2,4-dichloro-6-methyl-N-[(3R)-3-[4-[methylcarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]benzamide;4,6-dimethyl-N-[3-[4-[(2-pyridin-3-ylsulfanylacetyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyrimidine-5-carboxamide?
6-cyano-2,4-dimethyl-N-[(3R)-3-[4-[methylcarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide;2,6-dichloro-N-[(3R)-3-[4-[[2-(2-methoxyethoxy)acetyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide;2,4-dichloro-6-methyl-N-[(3R)-3-[4-[methylcarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]benzamide;4,6-dimethyl-N-[3-[4-[(2-pyridin-3-ylsulfanylacetyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyrimidine-5-carboxamide has a molecular weight of 2118.51 g/mol, XLogP of 17.39, 40 rotatable bonds, 6 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyano-2,4-dimethyl-N-[(3R)-3-[4-[methylcarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide;2,6-dichloro-N-[(3R)-3-[4-[[2-(2-methoxyethoxy)acetyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide;2,4-dichloro-6-methyl-N-[(3R)-3-[4-[methylcarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]benzamide;4,6-dimethyl-N-[3-[4-[(2-pyridin-3-ylsulfanylacetyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyrimidine-5-carboxamide is sourced from PubChem (CID 160998229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).