2-chloro-6-cyano-N-[(3R)-3-[4-[methoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide;6-chloro-2,4-dimethyl-N-[3-[4-[[2-(oxan-4-yl)acetyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide;6-chloro-N-[(3R)-3-[4-[(2-methoxyacetyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide;2,6-dichloro-N-[(3R)-3-[4-[methoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide

C101H138Cl5N19O12S4 — CID 161340051

IUPAC2-chloro-6-cyano-N-[(3R)-3-[4-[methoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide;6-chloro-2,4-dimethyl-N-[3-[4-[[2-(oxan-4-yl)acetyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide;6-chloro-N-[(3R)-3-[4-[(2-methoxyacetyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide;2,6-dichloro-N-[(3R)-3-[4-[methoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide
SMILESCOCC(=O)N(Cc1ccsc1)C1CCN([C@H](C)CCNC(=O)c2c(C)cc(Cl)nc2C)CC1.CONC(=O)N(Cc1ccsc1)C1CCN([C@H](C)CCNC(=O)c2c(C)cc(C#N)nc2Cl)CC1.CONC(=O)N(Cc1ccsc1)C1CCN([C@H](C)CCNC(=O)c2c(C)cc(Cl)nc2Cl)CC1.Cc1cc(Cl)nc(C)c1C(=O)NCCC(C)N1CCC(N(Cc2ccsc2)C(=O)CC2CCOCC2)CC1
InChIInChI=1S/C29H41ClN4O3S.C25H35ClN4O3S.C24H31ClN6O3S.C23H31Cl2N5O3S/c1-20-16-26(30)32-22(3)28(20)29(36)31-10-4-21(2)33-11-5-25(6-12-33)34(18-24-9-15-38-19-24)27(35)17-23-7-13-37-14-8-23;1-17-13-22(26)28-19(3)24(17)25(32)27-9-5-18(2)29-10-6-21(7-11-29)30(23(31)15-33-4)14-20-8-12-34-16-20;1-16-12-19(13-26)28-22(25)21(16)23(32)27-8-4-17(2)30-9-5-20(6-10-30)31(24(33)29-34-3)14-18-7-11-35-15-18;1-15-12-19(24)27-21(25)20(15)22(31)26-8-4-16(2)29-9-5-18(6-10-29)30(23(32)28-33-3)13-17-7-11-34-14-17/h9,15-16,19,21,23,25H,4-8,10-14,17-18H2,1-3H3,(H,31,36);8,12-13,16,18,21H,5-7,9-11,14-15H2,1-4H3,(H,27,32);7,11-12,15,17,20H,4-6,8-10,14H2,1-3H3,(H,27,32)(H,29,33);7,11-12,14,16,18H,4-6,8-10,13H2,1-3H3,(H,26,31)(H,28,32)/t;18-;17-;16-/m.111/s1
InChIKeyVMNVHARXOZZPDH-ZXCQSORDSA-N
MW2115.87 g/mol
LogP17.52
Rot. Bonds38

About 2-chloro-6-cyano-N-[(3R)-3-[4-[methoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide;6-chloro-2,4-dimethyl-N-[3-[4-[[2-(oxan-4-yl)acetyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide;6-chloro-N-[(3R)-3-[4-[(2-methoxyacetyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide;2,6-dichloro-N-[(3R)-3-[4-[methoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide

2-chloro-6-cyano-N-[(3R)-3-[4-[methoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide;6-chloro-2,4-dimethyl-N-[3-[4-[[2-(oxan-4-yl)acetyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide;6-chloro-N-[(3R)-3-[4-[(2-methoxyacetyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide;2,6-dichloro-N-[(3R)-3-[4-[methoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide (PubChem CID 161340051) has the molecular formula C101H138Cl5N19O12S4 and a molecular weight of 2115.87 g/mol. Its IUPAC name is 2-chloro-6-cyano-N-[(3R)-3-[4-[methoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide;6-chloro-2,4-dimethyl-N-[3-[4-[[2-(oxan-4-yl)acetyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide;6-chloro-N-[(3R)-3-[4-[(2-methoxyacetyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide;2,6-dichloro-N-[(3R)-3-[4-[methoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide.

Molecular Properties

Compound Name2-chloro-6-cyano-N-[(3R)-3-[4-[methoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide;6-chloro-2,4-dimethyl-N-[3-[4-[[2-(oxan-4-yl)acetyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide;6-chloro-N-[(3R)-3-[4-[(2-methoxyacetyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide;2,6-dichloro-N-[(3R)-3-[4-[methoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide
PubChem CID161340051
Molecular FormulaC101H138Cl5N19O12S4
Molecular Weight2115.87 g/mol
Exact Mass2111.81
IUPAC Name2-chloro-6-cyano-N-[(3R)-3-[4-[methoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide;6-chloro-2,4-dimethyl-N-[3-[4-[[2-(oxan-4-yl)acetyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide;6-chloro-N-[(3R)-3-[4-[(2-methoxyacetyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide;2,6-dichloro-N-[(3R)-3-[4-[methoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide
SMILESCOCC(=O)N(Cc1ccsc1)C1CCN([C@H](C)CCNC(=O)c2c(C)cc(Cl)nc2C)CC1.CONC(=O)N(Cc1ccsc1)C1CCN([C@H](C)CCNC(=O)c2c(C)cc(C#N)nc2Cl)CC1.CONC(=O)N(Cc1ccsc1)C1CCN([C@H](C)CCNC(=O)c2c(C)cc(Cl)nc2Cl)CC1.Cc1cc(Cl)nc(C)c1C(=O)NCCC(C)N1CCC(N(Cc2ccsc2)C(=O)CC2CCOCC2)CC1
InChIInChI=1S/C29H41ClN4O3S.C25H35ClN4O3S.C24H31ClN6O3S.C23H31Cl2N5O3S/c1-20-16-26(30)32-22(3)28(20)29(36)31-10-4-21(2)33-11-5-25(6-12-33)34(18-24-9-15-38-19-24)27(35)17-23-7-13-37-14-8-23;1-17-13-22(26)28-19(3)24(17)25(32)27-9-5-18(2)29-10-6-21(7-11-29)30(23(31)15-33-4)14-20-8-12-34-16-20;1-16-12-19(13-26)28-22(25)21(16)23(32)27-8-4-17(2)30-9-5-20(6-10-30)31(24(33)29-34-3)14-18-7-11-35-15-18;1-15-12-19(24)27-21(25)20(15)22(31)26-8-4-16(2)29-9-5-18(6-10-29)30(23(32)28-33-3)13-17-7-11-34-14-17/h9,15-16,19,21,23,25H,4-8,10-14,17-18H2,1-3H3,(H,31,36);8,12-13,16,18,21H,5-7,9-11,14-15H2,1-4H3,(H,27,32);7,11-12,15,17,20H,4-6,8-10,14H2,1-3H3,(H,27,32)(H,29,33);7,11-12,14,16,18H,4-6,8-10,13H2,1-3H3,(H,26,31)(H,28,32)/t;18-;17-;16-/m.111/s1
InChIKeyVMNVHARXOZZPDH-ZXCQSORDSA-N
XLogP17.52
TPSA346.93 Ų
H-Bond Donors6
H-Bond Acceptors25
Rotatable Bonds38
Heavy Atoms141
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002115.87
LogP ≤ 517.52
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

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

Analyze 2-chloro-6-cyano-N-[(3R)-3-[4-[methoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide;6-chloro-2,4-dimethyl-N-[3-[4-[[2-(oxan-4-yl)acetyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide;6-chloro-N-[(3R)-3-[4-[(2-methoxyacetyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide;2,6-dichloro-N-[(3R)-3-[4-[methoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-cyano-N-[(3R)-3-[4-[methoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide;6-chloro-2,4-dimethyl-N-[3-[4-[[2-(oxan-4-yl)acetyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide;6-chloro-N-[(3R)-3-[4-[(2-methoxyacetyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide;2,6-dichloro-N-[(3R)-3-[4-[methoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide?
The IUPAC name of 2-chloro-6-cyano-N-[(3R)-3-[4-[methoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide;6-chloro-2,4-dimethyl-N-[3-[4-[[2-(oxan-4-yl)acetyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide;6-chloro-N-[(3R)-3-[4-[(2-methoxyacetyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide;2,6-dichloro-N-[(3R)-3-[4-[methoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide (CID 161340051) is 2-chloro-6-cyano-N-[(3R)-3-[4-[methoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide;6-chloro-2,4-dimethyl-N-[3-[4-[[2-(oxan-4-yl)acetyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide;6-chloro-N-[(3R)-3-[4-[(2-methoxyacetyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide;2,6-dichloro-N-[(3R)-3-[4-[methoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide.
What is the SMILES notation for 2-chloro-6-cyano-N-[(3R)-3-[4-[methoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide;6-chloro-2,4-dimethyl-N-[3-[4-[[2-(oxan-4-yl)acetyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide;6-chloro-N-[(3R)-3-[4-[(2-methoxyacetyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide;2,6-dichloro-N-[(3R)-3-[4-[methoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide?
The canonical SMILES for 2-chloro-6-cyano-N-[(3R)-3-[4-[methoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide;6-chloro-2,4-dimethyl-N-[3-[4-[[2-(oxan-4-yl)acetyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide;6-chloro-N-[(3R)-3-[4-[(2-methoxyacetyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide;2,6-dichloro-N-[(3R)-3-[4-[methoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide is COCC(=O)N(Cc1ccsc1)C1CCN([C@H](C)CCNC(=O)c2c(C)cc(Cl)nc2C)CC1.CONC(=O)N(Cc1ccsc1)C1CCN([C@H](C)CCNC(=O)c2c(C)cc(C#N)nc2Cl)CC1.CONC(=O)N(Cc1ccsc1)C1CCN([C@H](C)CCNC(=O)c2c(C)cc(Cl)nc2Cl)CC1.Cc1cc(Cl)nc(C)c1C(=O)NCCC(C)N1CCC(N(Cc2ccsc2)C(=O)CC2CCOCC2)CC1.
What is the InChIKey of 2-chloro-6-cyano-N-[(3R)-3-[4-[methoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide;6-chloro-2,4-dimethyl-N-[3-[4-[[2-(oxan-4-yl)acetyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide;6-chloro-N-[(3R)-3-[4-[(2-methoxyacetyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide;2,6-dichloro-N-[(3R)-3-[4-[methoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide?
The InChIKey is VMNVHARXOZZPDH-ZXCQSORDSA-N. The full InChI is InChI=1S/C29H41ClN4O3S.C25H35ClN4O3S.C24H31ClN6O3S.C23H31Cl2N5O3S/c1-20-16-26(30)32-22(3)28(20)29(36)31-10-4-21(2)33-11-5-25(6-12-33)34(18-24-9-15-38-19-24)27(35)17-23-7-13-37-14-8-23;1-17-13-22(26)28-19(3)24(17)25(32)27-9-5-18(2)29-10-6-21(7-11-29)30(23(31)15-33-4)14-20-8-12-34-16-20;1-16-12-19(13-26)28-22(25)21(16)23(32)27-8-4-17(2)30-9-5-20(6-10-30)31(24(33)29-34-3)14-18-7-11-35-15-18;1-15-12-19(24)27-21(25)20(15)22(31)26-8-4-16(2)29-9-5-18(6-10-29)30(23(32)28-33-3)13-17-7-11-34-14-17/h9,15-16,19,21,23,25H,4-8,10-14,17-18H2,1-3H3,(H,31,36);8,12-13,16,18,21H,5-7,9-11,14-15H2,1-4H3,(H,27,32);7,11-12,15,17,20H,4-6,8-10,14H2,1-3H3,(H,27,32)(H,29,33);7,11-12,14,16,18H,4-6,8-10,13H2,1-3H3,(H,26,31)(H,28,32)/t;18-;17-;16-/m.111/s1.
What are the key properties of 2-chloro-6-cyano-N-[(3R)-3-[4-[methoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide;6-chloro-2,4-dimethyl-N-[3-[4-[[2-(oxan-4-yl)acetyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide;6-chloro-N-[(3R)-3-[4-[(2-methoxyacetyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide;2,6-dichloro-N-[(3R)-3-[4-[methoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide?
2-chloro-6-cyano-N-[(3R)-3-[4-[methoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide;6-chloro-2,4-dimethyl-N-[3-[4-[[2-(oxan-4-yl)acetyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide;6-chloro-N-[(3R)-3-[4-[(2-methoxyacetyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide;2,6-dichloro-N-[(3R)-3-[4-[methoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide has a molecular weight of 2115.87 g/mol, XLogP of 17.52, 38 rotatable bonds, 6 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-cyano-N-[(3R)-3-[4-[methoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide;6-chloro-2,4-dimethyl-N-[3-[4-[[2-(oxan-4-yl)acetyl]-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide;6-chloro-N-[(3R)-3-[4-[(2-methoxyacetyl)-(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethylpyridine-3-carboxamide;2,6-dichloro-N-[(3R)-3-[4-[methoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide is sourced from PubChem (CID 161340051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).