N-[3-[4-[benzyl-(2-cyclohexylethanethioyl)amino]piperidin-1-yl]butyl]-4,6-dimethylpyrimidine-5-carboxamide;N-[3-[4-[(2-cyclohexylacetyl)-[(3-methylphenyl)methyl]amino]piperidin-1-yl]butyl]-4,6-dimethylpyrimidine-5-carboxamide;N-[(3R)-3-[4-[methoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethyl-6-(pyrrolidine-1-carbonyl)pyridine-3-carboxamide;5-N-[(3R)-3-[4-[methoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2-N,4,6-trimethyl-2-N-propan-2-ylpyridine-2,5-dicarboxamide

C121H178N22O11S3 — CID 159691611

About N-[3-[4-[benzyl-(2-cyclohexylethanethioyl)amino]piperidin-1-yl]butyl]-4,6-dimethylpyrimidine-5-carboxamide;N-[3-[4-[(2-cyclohexylacetyl)-[(3-methylphenyl)methyl]amino]piperidin-1-yl]butyl]-4,6-dimethylpyrimidine-5-carboxamide;N-[(3R)-3-[4-[methoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethyl-6-(pyrrolidine-1-carbonyl)pyridine-3-carboxamide;5-N-[(3R)-3-[4-[methoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2-N,4,6-trimethyl-2-N-propan-2-ylpyridine-2,5-dicarboxamide

N-[3-[4-[benzyl-(2-cyclohexylethanethioyl)amino]piperidin-1-yl]butyl]-4,6-dimethylpyrimidine-5-carboxamide;N-[3-[4-[(2-cyclohexylacetyl)-[(3-methylphenyl)methyl]amino]piperidin-1-yl]butyl]-4,6-dimethylpyrimidine-5-carboxamide;N-[(3R)-3-[4-[methoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethyl-6-(pyrrolidine-1-carbonyl)pyridine-3-carboxamide;5-N-[(3R)-3-[4-[methoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2-N,4,6-trimethyl-2-N-propan-2-ylpyridine-2,5-dicarboxamide (PubChem CID 159691611) has the molecular formula C121H178N22O11S3 and a molecular weight of 2213.10 g/mol. Its IUPAC name is N-[3-[4-[benzyl-(2-cyclohexylethanethioyl)amino]piperidin-1-yl]butyl]-4,6-dimethylpyrimidine-5-carboxamide;N-[3-[4-[(2-cyclohexylacetyl)-[(3-methylphenyl)methyl]amino]piperidin-1-yl]butyl]-4,6-dimethylpyrimidine-5-carboxamide;N-[(3R)-3-[4-[methoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethyl-6-(pyrrolidine-1-carbonyl)pyridine-3-carboxamide;5-N-[(3R)-3-[4-[methoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2-N,4,6-trimethyl-2-N-propan-2-ylpyridine-2,5-dicarboxamide.

Molecular Properties

• Compound Name: N-[3-[4-[benzyl-(2-cyclohexylethanethioyl)amino]piperidin-1-yl]butyl]-4,6-dimethylpyrimidine-5-carboxamide;N-[3-[4-[(2-cyclohexylacetyl)-[(3-methylphenyl)methyl]amino]piperidin-1-yl]butyl]-4,6-dimethylpyrimidine-5-carboxamide;N-[(3R)-3-[4-[methoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethyl-6-(pyrrolidine-1-carbonyl)pyridine-3-carboxamide;5-N-[(3R)-3-[4-[methoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2-N,4,6-trimethyl-2-N-propan-2-ylpyridine-2,5-dicarboxamide
• PubChem CID: 159691611
• Molecular Formula: C121H178N22O11S3
• Molecular Weight: 2213.10 g/mol
• Exact Mass: 2211.32
• IUPAC Name: N-[3-[4-[benzyl-(2-cyclohexylethanethioyl)amino]piperidin-1-yl]butyl]-4,6-dimethylpyrimidine-5-carboxamide;N-[3-[4-[(2-cyclohexylacetyl)-[(3-methylphenyl)methyl]amino]piperidin-1-yl]butyl]-4,6-dimethylpyrimidine-5-carboxamide;N-[(3R)-3-[4-[methoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethyl-6-(pyrrolidine-1-carbonyl)pyridine-3-carboxamide;5-N-[(3R)-3-[4-[methoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2-N,4,6-trimethyl-2-N-propan-2-ylpyridine-2,5-dicarboxamide
• SMILES: CONC(=O)N(Cc1ccsc1)C1CCN([C@H](C)CCNC(=O)c2c(C)cc(C(=O)N(C)C(C)C)nc2C)CC1.CONC(=O)N(Cc1ccsc1)C1CCN([C@H](C)CCNC(=O)c2c(C)cc(C(=O)N3CCCC3)nc2C)CC1.Cc1cccc(CN(C(=O)CC2CCCCC2)C2CCN(C(C)CCNC(=O)c3c(C)ncnc3C)CC2)c1.Cc1ncnc(C)c1C(=O)NCCC(C)N1CCC(N(Cc2ccccc2)C(=S)CC2CCCCC2)CC1
• InChI: InChI=1S/C32H47N5O2.C31H45N5OS.C29H42N6O4S.C29H44N6O4S/c1-23-9-8-12-28(19-23)21-37(30(38)20-27-10-6-5-7-11-27)29-14-17-36(18-15-29)24(2)13-16-33-32(39)31-25(3)34-22-35-26(31)4;1-23(14-17-32-31(37)30-24(2)33-22-34-25(30)3)35-18-15-28(16-19-35)36(21-27-12-8-5-9-13-27)29(38)20-26-10-6-4-7-11-26;1-20-17-25(28(37)34-12-5-6-13-34)31-22(3)26(20)27(36)30-11-7-21(2)33-14-8-24(9-15-33)35(29(38)32-39-4)18-23-10-16-40-19-23;1-19(2)33(6)28(37)25-16-20(3)26(22(5)31-25)27(36)30-12-8-21(4)34-13-9-24(10-14-34)35(29(38)32-39-7)17-23-11-15-40-18-23/h8-9,12,19,22,24,27,29H,5-7,10-11,13-18,20-21H2,1-4H3,(H,33,39);5,8-9,12-13,22-23,26,28H,4,6-7,10-11,14-21H2,1-3H3,(H,32,37);10,16-17,19,21,24H,5-9,11-15,18H2,1-4H3,(H,30,36)(H,32,38);11,15-16,18-19,21,24H,8-10,12-14,17H2,1-7H3,(H,30,36)(H,32,38)/t;;2*21-/m..11/s1
• InChIKey: MWMHSWGKYJUBHX-CXEOEMBZSA-N
• XLogP: 18.97
• TPSA: 354.01 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 24
• Rotatable Bonds: 41
• Heavy Atoms: 157
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2213.10
LogP ≤ 5	18.97
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[benzyl-(2-cyclohexylethanethioyl)amino]piperidin-1-yl]butyl]-4,6-dimethylpyrimidine-5-carboxamide;N-[3-[4-[(2-cyclohexylacetyl)-[(3-methylphenyl)methyl]amino]piperidin-1-yl]butyl]-4,6-dimethylpyrimidine-5-carboxamide;N-[(3R)-3-[4-[methoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethyl-6-(pyrrolidine-1-carbonyl)pyridine-3-carboxamide;5-N-[(3R)-3-[4-[methoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2-N,4,6-trimethyl-2-N-propan-2-ylpyridine-2,5-dicarboxamide?

The IUPAC name of N-[3-[4-[benzyl-(2-cyclohexylethanethioyl)amino]piperidin-1-yl]butyl]-4,6-dimethylpyrimidine-5-carboxamide;N-[3-[4-[(2-cyclohexylacetyl)-[(3-methylphenyl)methyl]amino]piperidin-1-yl]butyl]-4,6-dimethylpyrimidine-5-carboxamide;N-[(3R)-3-[4-[methoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethyl-6-(pyrrolidine-1-carbonyl)pyridine-3-carboxamide;5-N-[(3R)-3-[4-[methoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2-N,4,6-trimethyl-2-N-propan-2-ylpyridine-2,5-dicarboxamide (CID 159691611) is N-[3-[4-[benzyl-(2-cyclohexylethanethioyl)amino]piperidin-1-yl]butyl]-4,6-dimethylpyrimidine-5-carboxamide;N-[3-[4-[(2-cyclohexylacetyl)-[(3-methylphenyl)methyl]amino]piperidin-1-yl]butyl]-4,6-dimethylpyrimidine-5-carboxamide;N-[(3R)-3-[4-[methoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethyl-6-(pyrrolidine-1-carbonyl)pyridine-3-carboxamide;5-N-[(3R)-3-[4-[methoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2-N,4,6-trimethyl-2-N-propan-2-ylpyridine-2,5-dicarboxamide.

What is the SMILES notation for N-[3-[4-[benzyl-(2-cyclohexylethanethioyl)amino]piperidin-1-yl]butyl]-4,6-dimethylpyrimidine-5-carboxamide;N-[3-[4-[(2-cyclohexylacetyl)-[(3-methylphenyl)methyl]amino]piperidin-1-yl]butyl]-4,6-dimethylpyrimidine-5-carboxamide;N-[(3R)-3-[4-[methoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethyl-6-(pyrrolidine-1-carbonyl)pyridine-3-carboxamide;5-N-[(3R)-3-[4-[methoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2-N,4,6-trimethyl-2-N-propan-2-ylpyridine-2,5-dicarboxamide?

The canonical SMILES for N-[3-[4-[benzyl-(2-cyclohexylethanethioyl)amino]piperidin-1-yl]butyl]-4,6-dimethylpyrimidine-5-carboxamide;N-[3-[4-[(2-cyclohexylacetyl)-[(3-methylphenyl)methyl]amino]piperidin-1-yl]butyl]-4,6-dimethylpyrimidine-5-carboxamide;N-[(3R)-3-[4-[methoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethyl-6-(pyrrolidine-1-carbonyl)pyridine-3-carboxamide;5-N-[(3R)-3-[4-[methoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2-N,4,6-trimethyl-2-N-propan-2-ylpyridine-2,5-dicarboxamide is CONC(=O)N(Cc1ccsc1)C1CCN([C@H](C)CCNC(=O)c2c(C)cc(C(=O)N(C)C(C)C)nc2C)CC1.CONC(=O)N(Cc1ccsc1)C1CCN([C@H](C)CCNC(=O)c2c(C)cc(C(=O)N3CCCC3)nc2C)CC1.Cc1cccc(CN(C(=O)CC2CCCCC2)C2CCN(C(C)CCNC(=O)c3c(C)ncnc3C)CC2)c1.Cc1ncnc(C)c1C(=O)NCCC(C)N1CCC(N(Cc2ccccc2)C(=S)CC2CCCCC2)CC1.

What is the InChIKey of N-[3-[4-[benzyl-(2-cyclohexylethanethioyl)amino]piperidin-1-yl]butyl]-4,6-dimethylpyrimidine-5-carboxamide;N-[3-[4-[(2-cyclohexylacetyl)-[(3-methylphenyl)methyl]amino]piperidin-1-yl]butyl]-4,6-dimethylpyrimidine-5-carboxamide;N-[(3R)-3-[4-[methoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethyl-6-(pyrrolidine-1-carbonyl)pyridine-3-carboxamide;5-N-[(3R)-3-[4-[methoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2-N,4,6-trimethyl-2-N-propan-2-ylpyridine-2,5-dicarboxamide?

The InChIKey is MWMHSWGKYJUBHX-CXEOEMBZSA-N. The full InChI is InChI=1S/C32H47N5O2.C31H45N5OS.C29H42N6O4S.C29H44N6O4S/c1-23-9-8-12-28(19-23)21-37(30(38)20-27-10-6-5-7-11-27)29-14-17-36(18-15-29)24(2)13-16-33-32(39)31-25(3)34-22-35-26(31)4;1-23(14-17-32-31(37)30-24(2)33-22-34-25(30)3)35-18-15-28(16-19-35)36(21-27-12-8-5-9-13-27)29(38)20-26-10-6-4-7-11-26;1-20-17-25(28(37)34-12-5-6-13-34)31-22(3)26(20)27(36)30-11-7-21(2)33-14-8-24(9-15-33)35(29(38)32-39-4)18-23-10-16-40-19-23;1-19(2)33(6)28(37)25-16-20(3)26(22(5)31-25)27(36)30-12-8-21(4)34-13-9-24(10-14-34)35(29(38)32-39-7)17-23-11-15-40-18-23/h8-9,12,19,22,24,27,29H,5-7,10-11,13-18,20-21H2,1-4H3,(H,33,39);5,8-9,12-13,22-23,26,28H,4,6-7,10-11,14-21H2,1-3H3,(H,32,37);10,16-17,19,21,24H,5-9,11-15,18H2,1-4H3,(H,30,36)(H,32,38);11,15-16,18-19,21,24H,8-10,12-14,17H2,1-7H3,(H,30,36)(H,32,38)/t;;2*21-/m..11/s1.

What are the key properties of N-[3-[4-[benzyl-(2-cyclohexylethanethioyl)amino]piperidin-1-yl]butyl]-4,6-dimethylpyrimidine-5-carboxamide;N-[3-[4-[(2-cyclohexylacetyl)-[(3-methylphenyl)methyl]amino]piperidin-1-yl]butyl]-4,6-dimethylpyrimidine-5-carboxamide;N-[(3R)-3-[4-[methoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethyl-6-(pyrrolidine-1-carbonyl)pyridine-3-carboxamide;5-N-[(3R)-3-[4-[methoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2-N,4,6-trimethyl-2-N-propan-2-ylpyridine-2,5-dicarboxamide?

N-[3-[4-[benzyl-(2-cyclohexylethanethioyl)amino]piperidin-1-yl]butyl]-4,6-dimethylpyrimidine-5-carboxamide;N-[3-[4-[(2-cyclohexylacetyl)-[(3-methylphenyl)methyl]amino]piperidin-1-yl]butyl]-4,6-dimethylpyrimidine-5-carboxamide;N-[(3R)-3-[4-[methoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethyl-6-(pyrrolidine-1-carbonyl)pyridine-3-carboxamide;5-N-[(3R)-3-[4-[methoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2-N,4,6-trimethyl-2-N-propan-2-ylpyridine-2,5-dicarboxamide has a molecular weight of 2213.10 g/mol, XLogP of 18.97, 41 rotatable bonds, 6 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[4-[benzyl-(2-cyclohexylethanethioyl)amino]piperidin-1-yl]butyl]-4,6-dimethylpyrimidine-5-carboxamide;N-[3-[4-[(2-cyclohexylacetyl)-[(3-methylphenyl)methyl]amino]piperidin-1-yl]butyl]-4,6-dimethylpyrimidine-5-carboxamide;N-[(3R)-3-[4-[methoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2,4-dimethyl-6-(pyrrolidine-1-carbonyl)pyridine-3-carboxamide;5-N-[(3R)-3-[4-[methoxycarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-2-N,4,6-trimethyl-2-N-propan-2-ylpyridine-2,5-dicarboxamide is sourced from PubChem (CID 159691611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).