N-[3-[4-[[2-(4-chlorophenyl)sulfanylacetyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4,6-dimethylpyrimidine-5-carboxamide;6-(dimethylaminocarbamoyl)-N-[(3R)-3-[4-[methoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide;2-N-ethyl-5-N-[(3R)-3-[4-[methoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2-N,4,6-trimethylpyridine-2,5-dicarboxamide;5-N-[(3R)-3-[4-[methoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2-N,4,6-trimethyl-2-N-prop-2-enylpyridine-2,5-dicarboxamide;N-[3-[4-[[2-(3-methoxyphenyl)sulfanylacetyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4,6-dimethylpyrimidine-5-carboxamide;N-[3-[4-[[2-(4-methoxyphenyl)sulfanylacetyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4,6-dimethylpyrimidine-5-carboxamide

C173H239ClN34O20S9 — CID 158288239

IUPACN-[3-[4-[[2-(4-chlorophenyl)sulfanylacetyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4,6-dimethylpyrimidine-5-carboxamide;6-(dimethylaminocarbamoyl)-N-[(3R)-3-[4-[methoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide;2-N-ethyl-5-N-[(3R)-3-[4-[methoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2-N,4,6-trimethylpyridine-2,5-dicarboxamide;5-N-[(3R)-3-[4-[methoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2-N,4,6-trimethyl-2-N-prop-2-enylpyridine-2,5-dicarboxamide;N-[3-[4-[[2-(3-methoxyphenyl)sulfanylacetyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4,6-dimethylpyrimidine-5-carboxamide;N-[3-[4-[[2-(4-methoxyphenyl)sulfanylacetyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4,6-dimethylpyrimidine-5-carboxamide
SMILESC=CCN(C)C(=O)c1cc(C)c(C(=O)NCC[C@@H](C)N2CCC(N(Cc3ccsc3)C(=O)NOC)CC2)c(C)n1.CCN(C)C(=O)c1cc(C)c(C(=O)NCC[C@@H](C)N2CCC(N(Cc3ccsc3)C(=O)NOC)CC2)c(C)n1.CONC(=O)N(Cc1ccsc1)C1CCN([C@H](C)CCNC(=O)c2c(C)cc(C(=O)NN(C)C)nc2C)CC1.COc1ccc(SCC(=O)N(Cc2ccsc2)C2CCN(C(C)CCNC(=O)c3c(C)ncnc3C)CC2)cc1.COc1cccc(SCC(=O)N(Cc2ccsc2)C2CCN(C(C)CCNC(=O)c3c(C)ncnc3C)CC2)c1.Cc1ncnc(C)c1C(=O)NCCC(C)N1CCC(N(Cc2ccsc2)C(=O)CSc2ccc(Cl)cc2)CC1
InChIInChI=1S/2C30H39N5O3S2.C29H36ClN5O2S2.C29H42N6O4S.C28H42N6O4S.C27H41N7O4S/c1-21(9-13-31-30(37)29-22(2)32-20-33-23(29)3)34-14-10-25(11-15-34)35(17-24-12-16-39-18-24)28(36)19-40-27-7-5-26(38-4)6-8-27;1-21(8-12-31-30(37)29-22(2)32-20-33-23(29)3)34-13-9-25(10-14-34)35(17-24-11-15-39-18-24)28(36)19-40-27-7-5-6-26(16-27)38-4;1-20(8-12-31-29(37)28-21(2)32-19-33-22(28)3)34-13-9-25(10-14-34)35(16-23-11-15-38-17-23)27(36)18-39-26-6-4-24(30)5-7-26;1-7-13-33(5)28(37)25-17-20(2)26(22(4)31-25)27(36)30-12-8-21(3)34-14-9-24(10-15-34)35(29(38)32-39-6)18-23-11-16-40-19-23;1-7-32(5)27(36)24-16-19(2)25(21(4)30-24)26(35)29-12-8-20(3)33-13-9-23(10-14-33)34(28(37)31-38-6)17-22-11-15-39-18-22;1-18-15-23(25(35)30-32(4)5)29-20(3)24(18)26(36)28-11-7-19(2)33-12-8-22(9-13-33)34(27(37)31-38-6)16-21-10-14-39-17-21/h5-8,12,16,18,20-21,25H,9-11,13-15,17,19H2,1-4H3,(H,31,37);5-7,11,15-16,18,20-21,25H,8-10,12-14,17,19H2,1-4H3,(H,31,37);4-7,11,15,17,19-20,25H,8-10,12-14,16,18H2,1-3H3,(H,31,37);7,11,16-17,19,21,24H,1,8-10,12-15,18H2,2-6H3,(H,30,36)(H,32,38);11,15-16,18,20,23H,7-10,12-14,17H2,1-6H3,(H,29,35)(H,31,37);10,14-15,17,19,22H,7-9,11-13,16H2,1-6H3,(H,28,36)(H,30,35)(H,31,37)/t;;;21-;20-;19-/m...111/s1
InChIKeyGLAVIBDOKFDOHR-BGGBQDPISA-N
MW3439.09 g/mol
LogP25.59
Rot. Bonds69

About N-[3-[4-[[2-(4-chlorophenyl)sulfanylacetyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4,6-dimethylpyrimidine-5-carboxamide;6-(dimethylaminocarbamoyl)-N-[(3R)-3-[4-[methoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide;2-N-ethyl-5-N-[(3R)-3-[4-[methoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2-N,4,6-trimethylpyridine-2,5-dicarboxamide;5-N-[(3R)-3-[4-[methoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2-N,4,6-trimethyl-2-N-prop-2-enylpyridine-2,5-dicarboxamide;N-[3-[4-[[2-(3-methoxyphenyl)sulfanylacetyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4,6-dimethylpyrimidine-5-carboxamide;N-[3-[4-[[2-(4-methoxyphenyl)sulfanylacetyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4,6-dimethylpyrimidine-5-carboxamide

N-[3-[4-[[2-(4-chlorophenyl)sulfanylacetyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4,6-dimethylpyrimidine-5-carboxamide;6-(dimethylaminocarbamoyl)-N-[(3R)-3-[4-[methoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide;2-N-ethyl-5-N-[(3R)-3-[4-[methoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2-N,4,6-trimethylpyridine-2,5-dicarboxamide;5-N-[(3R)-3-[4-[methoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2-N,4,6-trimethyl-2-N-prop-2-enylpyridine-2,5-dicarboxamide;N-[3-[4-[[2-(3-methoxyphenyl)sulfanylacetyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4,6-dimethylpyrimidine-5-carboxamide;N-[3-[4-[[2-(4-methoxyphenyl)sulfanylacetyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4,6-dimethylpyrimidine-5-carboxamide (PubChem CID 158288239) has the molecular formula C173H239ClN34O20S9 and a molecular weight of 3439.09 g/mol. Its IUPAC name is N-[3-[4-[[2-(4-chlorophenyl)sulfanylacetyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4,6-dimethylpyrimidine-5-carboxamide;6-(dimethylaminocarbamoyl)-N-[(3R)-3-[4-[methoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide;2-N-ethyl-5-N-[(3R)-3-[4-[methoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2-N,4,6-trimethylpyridine-2,5-dicarboxamide;5-N-[(3R)-3-[4-[methoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2-N,4,6-trimethyl-2-N-prop-2-enylpyridine-2,5-dicarboxamide;N-[3-[4-[[2-(3-methoxyphenyl)sulfanylacetyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4,6-dimethylpyrimidine-5-carboxamide;N-[3-[4-[[2-(4-methoxyphenyl)sulfanylacetyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4,6-dimethylpyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[3-[4-[[2-(4-chlorophenyl)sulfanylacetyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4,6-dimethylpyrimidine-5-carboxamide;6-(dimethylaminocarbamoyl)-N-[(3R)-3-[4-[methoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide;2-N-ethyl-5-N-[(3R)-3-[4-[methoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2-N,4,6-trimethylpyridine-2,5-dicarboxamide;5-N-[(3R)-3-[4-[methoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2-N,4,6-trimethyl-2-N-prop-2-enylpyridine-2,5-dicarboxamide;N-[3-[4-[[2-(3-methoxyphenyl)sulfanylacetyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4,6-dimethylpyrimidine-5-carboxamide;N-[3-[4-[[2-(4-methoxyphenyl)sulfanylacetyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4,6-dimethylpyrimidine-5-carboxamide
PubChem CID158288239
Molecular FormulaC173H239ClN34O20S9
Molecular Weight3439.09 g/mol
Exact Mass3435.59
IUPAC NameN-[3-[4-[[2-(4-chlorophenyl)sulfanylacetyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4,6-dimethylpyrimidine-5-carboxamide;6-(dimethylaminocarbamoyl)-N-[(3R)-3-[4-[methoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide;2-N-ethyl-5-N-[(3R)-3-[4-[methoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2-N,4,6-trimethylpyridine-2,5-dicarboxamide;5-N-[(3R)-3-[4-[methoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2-N,4,6-trimethyl-2-N-prop-2-enylpyridine-2,5-dicarboxamide;N-[3-[4-[[2-(3-methoxyphenyl)sulfanylacetyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4,6-dimethylpyrimidine-5-carboxamide;N-[3-[4-[[2-(4-methoxyphenyl)sulfanylacetyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4,6-dimethylpyrimidine-5-carboxamide
SMILESC=CCN(C)C(=O)c1cc(C)c(C(=O)NCC[C@@H](C)N2CCC(N(Cc3ccsc3)C(=O)NOC)CC2)c(C)n1.CCN(C)C(=O)c1cc(C)c(C(=O)NCC[C@@H](C)N2CCC(N(Cc3ccsc3)C(=O)NOC)CC2)c(C)n1.CONC(=O)N(Cc1ccsc1)C1CCN([C@H](C)CCNC(=O)c2c(C)cc(C(=O)NN(C)C)nc2C)CC1.COc1ccc(SCC(=O)N(Cc2ccsc2)C2CCN(C(C)CCNC(=O)c3c(C)ncnc3C)CC2)cc1.COc1cccc(SCC(=O)N(Cc2ccsc2)C2CCN(C(C)CCNC(=O)c3c(C)ncnc3C)CC2)c1.Cc1ncnc(C)c1C(=O)NCCC(C)N1CCC(N(Cc2ccsc2)C(=O)CSc2ccc(Cl)cc2)CC1
InChIInChI=1S/2C30H39N5O3S2.C29H36ClN5O2S2.C29H42N6O4S.C28H42N6O4S.C27H41N7O4S/c1-21(9-13-31-30(37)29-22(2)32-20-33-23(29)3)34-14-10-25(11-15-34)35(17-24-12-16-39-18-24)28(36)19-40-27-7-5-26(38-4)6-8-27;1-21(8-12-31-30(37)29-22(2)32-20-33-23(29)3)34-13-9-25(10-14-34)35(17-24-11-15-39-18-24)28(36)19-40-27-7-5-6-26(16-27)38-4;1-20(8-12-31-29(37)28-21(2)32-19-33-22(28)3)34-13-9-25(10-14-34)35(16-23-11-15-38-17-23)27(36)18-39-26-6-4-24(30)5-7-26;1-7-13-33(5)28(37)25-17-20(2)26(22(4)31-25)27(36)30-12-8-21(3)34-14-9-24(10-15-34)35(29(38)32-39-6)18-23-11-16-40-19-23;1-7-32(5)27(36)24-16-19(2)25(21(4)30-24)26(35)29-12-8-20(3)33-13-9-23(10-14-33)34(28(37)31-38-6)17-22-11-15-39-18-22;1-18-15-23(25(35)30-32(4)5)29-20(3)24(18)26(36)28-11-7-19(2)33-12-8-22(9-13-33)34(27(37)31-38-6)16-21-10-14-39-17-21/h5-8,12,16,18,20-21,25H,9-11,13-15,17,19H2,1-4H3,(H,31,37);5-7,11,15-16,18,20-21,25H,8-10,12-14,17,19H2,1-4H3,(H,31,37);4-7,11,15,17,19-20,25H,8-10,12-14,16,18H2,1-3H3,(H,31,37);7,11,16-17,19,21,24H,1,8-10,12-15,18H2,2-6H3,(H,30,36)(H,32,38);11,15-16,18,20,23H,7-10,12-14,17H2,1-6H3,(H,29,35)(H,31,37);10,14-15,17,19,22H,7-9,11-13,16H2,1-6H3,(H,28,36)(H,30,35)(H,31,37)/t;;;21-;20-;19-/m...111/s1
InChIKeyGLAVIBDOKFDOHR-BGGBQDPISA-N
XLogP25.59
TPSA587.11 Ų
H-Bond Donors10
H-Bond Acceptors45
Rotatable Bonds69
Heavy Atoms237
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003439.09
LogP ≤ 525.59
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1045

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[3-[4-[[2-(4-chlorophenyl)sulfanylacetyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4,6-dimethylpyrimidine-5-carboxamide;6-(dimethylaminocarbamoyl)-N-[(3R)-3-[4-[methoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide;2-N-ethyl-5-N-[(3R)-3-[4-[methoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2-N,4,6-trimethylpyridine-2,5-dicarboxamide;5-N-[(3R)-3-[4-[methoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2-N,4,6-trimethyl-2-N-prop-2-enylpyridine-2,5-dicarboxamide;N-[3-[4-[[2-(3-methoxyphenyl)sulfanylacetyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4,6-dimethylpyrimidine-5-carboxamide;N-[3-[4-[[2-(4-methoxyphenyl)sulfanylacetyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4,6-dimethylpyrimidine-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[[2-(4-chlorophenyl)sulfanylacetyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4,6-dimethylpyrimidine-5-carboxamide;6-(dimethylaminocarbamoyl)-N-[(3R)-3-[4-[methoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide;2-N-ethyl-5-N-[(3R)-3-[4-[methoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2-N,4,6-trimethylpyridine-2,5-dicarboxamide;5-N-[(3R)-3-[4-[methoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2-N,4,6-trimethyl-2-N-prop-2-enylpyridine-2,5-dicarboxamide;N-[3-[4-[[2-(3-methoxyphenyl)sulfanylacetyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4,6-dimethylpyrimidine-5-carboxamide;N-[3-[4-[[2-(4-methoxyphenyl)sulfanylacetyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4,6-dimethylpyrimidine-5-carboxamide?
The IUPAC name of N-[3-[4-[[2-(4-chlorophenyl)sulfanylacetyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4,6-dimethylpyrimidine-5-carboxamide;6-(dimethylaminocarbamoyl)-N-[(3R)-3-[4-[methoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide;2-N-ethyl-5-N-[(3R)-3-[4-[methoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2-N,4,6-trimethylpyridine-2,5-dicarboxamide;5-N-[(3R)-3-[4-[methoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2-N,4,6-trimethyl-2-N-prop-2-enylpyridine-2,5-dicarboxamide;N-[3-[4-[[2-(3-methoxyphenyl)sulfanylacetyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4,6-dimethylpyrimidine-5-carboxamide;N-[3-[4-[[2-(4-methoxyphenyl)sulfanylacetyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4,6-dimethylpyrimidine-5-carboxamide (CID 158288239) is N-[3-[4-[[2-(4-chlorophenyl)sulfanylacetyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4,6-dimethylpyrimidine-5-carboxamide;6-(dimethylaminocarbamoyl)-N-[(3R)-3-[4-[methoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide;2-N-ethyl-5-N-[(3R)-3-[4-[methoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2-N,4,6-trimethylpyridine-2,5-dicarboxamide;5-N-[(3R)-3-[4-[methoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2-N,4,6-trimethyl-2-N-prop-2-enylpyridine-2,5-dicarboxamide;N-[3-[4-[[2-(3-methoxyphenyl)sulfanylacetyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4,6-dimethylpyrimidine-5-carboxamide;N-[3-[4-[[2-(4-methoxyphenyl)sulfanylacetyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4,6-dimethylpyrimidine-5-carboxamide.
What is the SMILES notation for N-[3-[4-[[2-(4-chlorophenyl)sulfanylacetyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4,6-dimethylpyrimidine-5-carboxamide;6-(dimethylaminocarbamoyl)-N-[(3R)-3-[4-[methoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide;2-N-ethyl-5-N-[(3R)-3-[4-[methoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2-N,4,6-trimethylpyridine-2,5-dicarboxamide;5-N-[(3R)-3-[4-[methoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2-N,4,6-trimethyl-2-N-prop-2-enylpyridine-2,5-dicarboxamide;N-[3-[4-[[2-(3-methoxyphenyl)sulfanylacetyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4,6-dimethylpyrimidine-5-carboxamide;N-[3-[4-[[2-(4-methoxyphenyl)sulfanylacetyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4,6-dimethylpyrimidine-5-carboxamide?
The canonical SMILES for N-[3-[4-[[2-(4-chlorophenyl)sulfanylacetyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4,6-dimethylpyrimidine-5-carboxamide;6-(dimethylaminocarbamoyl)-N-[(3R)-3-[4-[methoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide;2-N-ethyl-5-N-[(3R)-3-[4-[methoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2-N,4,6-trimethylpyridine-2,5-dicarboxamide;5-N-[(3R)-3-[4-[methoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2-N,4,6-trimethyl-2-N-prop-2-enylpyridine-2,5-dicarboxamide;N-[3-[4-[[2-(3-methoxyphenyl)sulfanylacetyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4,6-dimethylpyrimidine-5-carboxamide;N-[3-[4-[[2-(4-methoxyphenyl)sulfanylacetyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4,6-dimethylpyrimidine-5-carboxamide is C=CCN(C)C(=O)c1cc(C)c(C(=O)NCC[C@@H](C)N2CCC(N(Cc3ccsc3)C(=O)NOC)CC2)c(C)n1.CCN(C)C(=O)c1cc(C)c(C(=O)NCC[C@@H](C)N2CCC(N(Cc3ccsc3)C(=O)NOC)CC2)c(C)n1.CONC(=O)N(Cc1ccsc1)C1CCN([C@H](C)CCNC(=O)c2c(C)cc(C(=O)NN(C)C)nc2C)CC1.COc1ccc(SCC(=O)N(Cc2ccsc2)C2CCN(C(C)CCNC(=O)c3c(C)ncnc3C)CC2)cc1.COc1cccc(SCC(=O)N(Cc2ccsc2)C2CCN(C(C)CCNC(=O)c3c(C)ncnc3C)CC2)c1.Cc1ncnc(C)c1C(=O)NCCC(C)N1CCC(N(Cc2ccsc2)C(=O)CSc2ccc(Cl)cc2)CC1.
What is the InChIKey of N-[3-[4-[[2-(4-chlorophenyl)sulfanylacetyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4,6-dimethylpyrimidine-5-carboxamide;6-(dimethylaminocarbamoyl)-N-[(3R)-3-[4-[methoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide;2-N-ethyl-5-N-[(3R)-3-[4-[methoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2-N,4,6-trimethylpyridine-2,5-dicarboxamide;5-N-[(3R)-3-[4-[methoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2-N,4,6-trimethyl-2-N-prop-2-enylpyridine-2,5-dicarboxamide;N-[3-[4-[[2-(3-methoxyphenyl)sulfanylacetyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4,6-dimethylpyrimidine-5-carboxamide;N-[3-[4-[[2-(4-methoxyphenyl)sulfanylacetyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4,6-dimethylpyrimidine-5-carboxamide?
The InChIKey is GLAVIBDOKFDOHR-BGGBQDPISA-N. The full InChI is InChI=1S/2C30H39N5O3S2.C29H36ClN5O2S2.C29H42N6O4S.C28H42N6O4S.C27H41N7O4S/c1-21(9-13-31-30(37)29-22(2)32-20-33-23(29)3)34-14-10-25(11-15-34)35(17-24-12-16-39-18-24)28(36)19-40-27-7-5-26(38-4)6-8-27;1-21(8-12-31-30(37)29-22(2)32-20-33-23(29)3)34-13-9-25(10-14-34)35(17-24-11-15-39-18-24)28(36)19-40-27-7-5-6-26(16-27)38-4;1-20(8-12-31-29(37)28-21(2)32-19-33-22(28)3)34-13-9-25(10-14-34)35(16-23-11-15-38-17-23)27(36)18-39-26-6-4-24(30)5-7-26;1-7-13-33(5)28(37)25-17-20(2)26(22(4)31-25)27(36)30-12-8-21(3)34-14-9-24(10-15-34)35(29(38)32-39-6)18-23-11-16-40-19-23;1-7-32(5)27(36)24-16-19(2)25(21(4)30-24)26(35)29-12-8-20(3)33-13-9-23(10-14-33)34(28(37)31-38-6)17-22-11-15-39-18-22;1-18-15-23(25(35)30-32(4)5)29-20(3)24(18)26(36)28-11-7-19(2)33-12-8-22(9-13-33)34(27(37)31-38-6)16-21-10-14-39-17-21/h5-8,12,16,18,20-21,25H,9-11,13-15,17,19H2,1-4H3,(H,31,37);5-7,11,15-16,18,20-21,25H,8-10,12-14,17,19H2,1-4H3,(H,31,37);4-7,11,15,17,19-20,25H,8-10,12-14,16,18H2,1-3H3,(H,31,37);7,11,16-17,19,21,24H,1,8-10,12-15,18H2,2-6H3,(H,30,36)(H,32,38);11,15-16,18,20,23H,7-10,12-14,17H2,1-6H3,(H,29,35)(H,31,37);10,14-15,17,19,22H,7-9,11-13,16H2,1-6H3,(H,28,36)(H,30,35)(H,31,37)/t;;;21-;20-;19-/m...111/s1.
What are the key properties of N-[3-[4-[[2-(4-chlorophenyl)sulfanylacetyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4,6-dimethylpyrimidine-5-carboxamide;6-(dimethylaminocarbamoyl)-N-[(3R)-3-[4-[methoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide;2-N-ethyl-5-N-[(3R)-3-[4-[methoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2-N,4,6-trimethylpyridine-2,5-dicarboxamide;5-N-[(3R)-3-[4-[methoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2-N,4,6-trimethyl-2-N-prop-2-enylpyridine-2,5-dicarboxamide;N-[3-[4-[[2-(3-methoxyphenyl)sulfanylacetyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4,6-dimethylpyrimidine-5-carboxamide;N-[3-[4-[[2-(4-methoxyphenyl)sulfanylacetyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4,6-dimethylpyrimidine-5-carboxamide?
N-[3-[4-[[2-(4-chlorophenyl)sulfanylacetyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4,6-dimethylpyrimidine-5-carboxamide;6-(dimethylaminocarbamoyl)-N-[(3R)-3-[4-[methoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide;2-N-ethyl-5-N-[(3R)-3-[4-[methoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2-N,4,6-trimethylpyridine-2,5-dicarboxamide;5-N-[(3R)-3-[4-[methoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2-N,4,6-trimethyl-2-N-prop-2-enylpyridine-2,5-dicarboxamide;N-[3-[4-[[2-(3-methoxyphenyl)sulfanylacetyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4,6-dimethylpyrimidine-5-carboxamide;N-[3-[4-[[2-(4-methoxyphenyl)sulfanylacetyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4,6-dimethylpyrimidine-5-carboxamide has a molecular weight of 3439.09 g/mol, XLogP of 25.59, 69 rotatable bonds, 10 hydrogen bond donors, and 45 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-[[2-(4-chlorophenyl)sulfanylacetyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4,6-dimethylpyrimidine-5-carboxamide;6-(dimethylaminocarbamoyl)-N-[(3R)-3-[4-[methoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide;2-N-ethyl-5-N-[(3R)-3-[4-[methoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2-N,4,6-trimethylpyridine-2,5-dicarboxamide;5-N-[(3R)-3-[4-[methoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2-N,4,6-trimethyl-2-N-prop-2-enylpyridine-2,5-dicarboxamide;N-[3-[4-[[2-(3-methoxyphenyl)sulfanylacetyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4,6-dimethylpyrimidine-5-carboxamide;N-[3-[4-[[2-(4-methoxyphenyl)sulfanylacetyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4,6-dimethylpyrimidine-5-carboxamide is sourced from PubChem (CID 158288239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).