3-[(1-benzoylpiperidin-4-yl)-(4-methylcyclohexanecarbonyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[4-[(methylidene-oxo-pyridin-3-yl-λ6-sulfanyl)amino]cyclohexyl]amino]thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[4-(2-methyl-2-pyridin-2-ylhydrazinyl)cyclohexyl]amino]thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[methyl(2-pyridin-2-yloxyethyl)amino]amino]thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[1-(pyrazine-2-carbonyl)piperidin-4-yl]amino]thiophene-2-carboxylic acid

C149H192N16O19S6 — CID 159632913

About 3-[(1-benzoylpiperidin-4-yl)-(4-methylcyclohexanecarbonyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[4-[(methylidene-oxo-pyridin-3-yl-λ6-sulfanyl)amino]cyclohexyl]amino]thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[4-(2-methyl-2-pyridin-2-ylhydrazinyl)cyclohexyl]amino]thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[methyl(2-pyridin-2-yloxyethyl)amino]amino]thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[1-(pyrazine-2-carbonyl)piperidin-4-yl]amino]thiophene-2-carboxylic acid

3-[(1-benzoylpiperidin-4-yl)-(4-methylcyclohexanecarbonyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[4-[(methylidene-oxo-pyridin-3-yl-λ6-sulfanyl)amino]cyclohexyl]amino]thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[4-(2-methyl-2-pyridin-2-ylhydrazinyl)cyclohexyl]amino]thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[methyl(2-pyridin-2-yloxyethyl)amino]amino]thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[1-(pyrazine-2-carbonyl)piperidin-4-yl]amino]thiophene-2-carboxylic acid (PubChem CID 159632913) has the molecular formula C149H192N16O19S6 and a molecular weight of 2703.67 g/mol. Its IUPAC name is 3-[(1-benzoylpiperidin-4-yl)-(4-methylcyclohexanecarbonyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[4-[(methylidene-oxo-pyridin-3-yl-λ6-sulfanyl)amino]cyclohexyl]amino]thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[4-(2-methyl-2-pyridin-2-ylhydrazinyl)cyclohexyl]amino]thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[methyl(2-pyridin-2-yloxyethyl)amino]amino]thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[1-(pyrazine-2-carbonyl)piperidin-4-yl]amino]thiophene-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-[(1-benzoylpiperidin-4-yl)-(4-methylcyclohexanecarbonyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[4-[(methylidene-oxo-pyridin-3-yl-λ6-sulfanyl)amino]cyclohexyl]amino]thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[4-(2-methyl-2-pyridin-2-ylhydrazinyl)cyclohexyl]amino]thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[methyl(2-pyridin-2-yloxyethyl)amino]amino]thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[1-(pyrazine-2-carbonyl)piperidin-4-yl]amino]thiophene-2-carboxylic acid
• PubChem CID: 159632913
• Molecular Formula: C149H192N16O19S6
• Molecular Weight: 2703.67 g/mol
• Exact Mass: 2701.29
• IUPAC Name: 3-[(1-benzoylpiperidin-4-yl)-(4-methylcyclohexanecarbonyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[4-[(methylidene-oxo-pyridin-3-yl-λ6-sulfanyl)amino]cyclohexyl]amino]thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[4-(2-methyl-2-pyridin-2-ylhydrazinyl)cyclohexyl]amino]thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[methyl(2-pyridin-2-yloxyethyl)amino]amino]thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[1-(pyrazine-2-carbonyl)piperidin-4-yl]amino]thiophene-2-carboxylic acid
• SMILES: C=S(=O)(NC1CCC(N(C(=O)C2CCC(C)CC2)c2cc(C#CC(C)(C)C)sc2C(=O)O)CC1)c1cccnc1.CC1CCC(C(=O)N(c2cc(C#CC(C)(C)C)sc2C(=O)O)C2CCC(NN(C)c3ccccn3)CC2)CC1.CC1CCC(C(=O)N(c2cc(C#CC(C)(C)C)sc2C(=O)O)C2CCN(C(=O)c3ccccc3)CC2)CC1.CC1CCC(C(=O)N(c2cc(C#CC(C)(C)C)sc2C(=O)O)C2CCN(C(=O)c3cnccn3)CC2)CC1.CC1CCC(C(=O)N(c2cc(C#CC(C)(C)C)sc2C(=O)O)N(C)CCOc2ccccn2)CC1
• InChI: InChI=1S/C31H42N4O3S.C31H41N3O4S2.C31H38N2O4S.C29H36N4O4S.C27H35N3O4S/c1-21-9-11-22(12-10-21)29(36)35(26-20-25(17-18-31(2,3)4)39-28(26)30(37)38)24-15-13-23(14-16-24)33-34(5)27-8-6-7-19-32-27;1-21-8-10-22(11-9-21)29(35)34(27-19-25(16-17-31(2,3)4)39-28(27)30(36)37)24-14-12-23(13-15-24)33-40(5,38)26-7-6-18-32-20-26;1-21-10-12-23(13-11-21)29(35)33(26-20-25(14-17-31(2,3)4)38-27(26)30(36)37)24-15-18-32(19-16-24)28(34)22-8-6-5-7-9-22;1-19-5-7-20(8-6-19)26(34)33(24-17-22(9-12-29(2,3)4)38-25(24)28(36)37)21-10-15-32(16-11-21)27(35)23-18-30-13-14-31-23;1-19-9-11-20(12-10-19)25(31)30(29(5)16-17-34-23-8-6-7-15-28-23)22-18-21(13-14-27(2,3)4)35-24(22)26(32)33/h6-8,19-24,33H,9-16H2,1-5H3,(H,37,38);6-7,18-24H,5,8-15H2,1-4H3,(H,33,38)(H,36,37);5-9,20-21,23-24H,10-13,15-16,18-19H2,1-4H3,(H,36,37);13-14,17-21H,5-8,10-11,15-16H2,1-4H3,(H,36,37);6-8,15,18-20H,9-12,16-17H2,1-5H3,(H,32,33)
• InChIKey: MPIZISFEJYCGRN-UHFFFAOYSA-N
• XLogP: 29.07
• TPSA: 449.96 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 27
• Rotatable Bonds: 32
• Heavy Atoms: 190
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2703.67
LogP ≤ 5	29.07
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(1-benzoylpiperidin-4-yl)-(4-methylcyclohexanecarbonyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[4-[(methylidene-oxo-pyridin-3-yl-λ6-sulfanyl)amino]cyclohexyl]amino]thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[4-(2-methyl-2-pyridin-2-ylhydrazinyl)cyclohexyl]amino]thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[methyl(2-pyridin-2-yloxyethyl)amino]amino]thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[1-(pyrazine-2-carbonyl)piperidin-4-yl]amino]thiophene-2-carboxylic acid?

The IUPAC name of 3-[(1-benzoylpiperidin-4-yl)-(4-methylcyclohexanecarbonyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[4-[(methylidene-oxo-pyridin-3-yl-λ6-sulfanyl)amino]cyclohexyl]amino]thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[4-(2-methyl-2-pyridin-2-ylhydrazinyl)cyclohexyl]amino]thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[methyl(2-pyridin-2-yloxyethyl)amino]amino]thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[1-(pyrazine-2-carbonyl)piperidin-4-yl]amino]thiophene-2-carboxylic acid (CID 159632913) is 3-[(1-benzoylpiperidin-4-yl)-(4-methylcyclohexanecarbonyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[4-[(methylidene-oxo-pyridin-3-yl-λ6-sulfanyl)amino]cyclohexyl]amino]thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[4-(2-methyl-2-pyridin-2-ylhydrazinyl)cyclohexyl]amino]thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[methyl(2-pyridin-2-yloxyethyl)amino]amino]thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[1-(pyrazine-2-carbonyl)piperidin-4-yl]amino]thiophene-2-carboxylic acid.

What is the SMILES notation for 3-[(1-benzoylpiperidin-4-yl)-(4-methylcyclohexanecarbonyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[4-[(methylidene-oxo-pyridin-3-yl-λ6-sulfanyl)amino]cyclohexyl]amino]thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[4-(2-methyl-2-pyridin-2-ylhydrazinyl)cyclohexyl]amino]thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[methyl(2-pyridin-2-yloxyethyl)amino]amino]thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[1-(pyrazine-2-carbonyl)piperidin-4-yl]amino]thiophene-2-carboxylic acid?

The canonical SMILES for 3-[(1-benzoylpiperidin-4-yl)-(4-methylcyclohexanecarbonyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[4-[(methylidene-oxo-pyridin-3-yl-λ6-sulfanyl)amino]cyclohexyl]amino]thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[4-(2-methyl-2-pyridin-2-ylhydrazinyl)cyclohexyl]amino]thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[methyl(2-pyridin-2-yloxyethyl)amino]amino]thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[1-(pyrazine-2-carbonyl)piperidin-4-yl]amino]thiophene-2-carboxylic acid is C=S(=O)(NC1CCC(N(C(=O)C2CCC(C)CC2)c2cc(C#CC(C)(C)C)sc2C(=O)O)CC1)c1cccnc1.CC1CCC(C(=O)N(c2cc(C#CC(C)(C)C)sc2C(=O)O)C2CCC(NN(C)c3ccccn3)CC2)CC1.CC1CCC(C(=O)N(c2cc(C#CC(C)(C)C)sc2C(=O)O)C2CCN(C(=O)c3ccccc3)CC2)CC1.CC1CCC(C(=O)N(c2cc(C#CC(C)(C)C)sc2C(=O)O)C2CCN(C(=O)c3cnccn3)CC2)CC1.CC1CCC(C(=O)N(c2cc(C#CC(C)(C)C)sc2C(=O)O)N(C)CCOc2ccccn2)CC1.

What is the InChIKey of 3-[(1-benzoylpiperidin-4-yl)-(4-methylcyclohexanecarbonyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[4-[(methylidene-oxo-pyridin-3-yl-λ6-sulfanyl)amino]cyclohexyl]amino]thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[4-(2-methyl-2-pyridin-2-ylhydrazinyl)cyclohexyl]amino]thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[methyl(2-pyridin-2-yloxyethyl)amino]amino]thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[1-(pyrazine-2-carbonyl)piperidin-4-yl]amino]thiophene-2-carboxylic acid?

The InChIKey is MPIZISFEJYCGRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42N4O3S.C31H41N3O4S2.C31H38N2O4S.C29H36N4O4S.C27H35N3O4S/c1-21-9-11-22(12-10-21)29(36)35(26-20-25(17-18-31(2,3)4)39-28(26)30(37)38)24-15-13-23(14-16-24)33-34(5)27-8-6-7-19-32-27;1-21-8-10-22(11-9-21)29(35)34(27-19-25(16-17-31(2,3)4)39-28(27)30(36)37)24-14-12-23(13-15-24)33-40(5,38)26-7-6-18-32-20-26;1-21-10-12-23(13-11-21)29(35)33(26-20-25(14-17-31(2,3)4)38-27(26)30(36)37)24-15-18-32(19-16-24)28(34)22-8-6-5-7-9-22;1-19-5-7-20(8-6-19)26(34)33(24-17-22(9-12-29(2,3)4)38-25(24)28(36)37)21-10-15-32(16-11-21)27(35)23-18-30-13-14-31-23;1-19-9-11-20(12-10-19)25(31)30(29(5)16-17-34-23-8-6-7-15-28-23)22-18-21(13-14-27(2,3)4)35-24(22)26(32)33/h6-8,19-24,33H,9-16H2,1-5H3,(H,37,38);6-7,18-24H,5,8-15H2,1-4H3,(H,33,38)(H,36,37);5-9,20-21,23-24H,10-13,15-16,18-19H2,1-4H3,(H,36,37);13-14,17-21H,5-8,10-11,15-16H2,1-4H3,(H,36,37);6-8,15,18-20H,9-12,16-17H2,1-5H3,(H,32,33).

What are the key properties of 3-[(1-benzoylpiperidin-4-yl)-(4-methylcyclohexanecarbonyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[4-[(methylidene-oxo-pyridin-3-yl-λ6-sulfanyl)amino]cyclohexyl]amino]thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[4-(2-methyl-2-pyridin-2-ylhydrazinyl)cyclohexyl]amino]thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[methyl(2-pyridin-2-yloxyethyl)amino]amino]thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[1-(pyrazine-2-carbonyl)piperidin-4-yl]amino]thiophene-2-carboxylic acid?

3-[(1-benzoylpiperidin-4-yl)-(4-methylcyclohexanecarbonyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[4-[(methylidene-oxo-pyridin-3-yl-λ6-sulfanyl)amino]cyclohexyl]amino]thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[4-(2-methyl-2-pyridin-2-ylhydrazinyl)cyclohexyl]amino]thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[methyl(2-pyridin-2-yloxyethyl)amino]amino]thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[1-(pyrazine-2-carbonyl)piperidin-4-yl]amino]thiophene-2-carboxylic acid has a molecular weight of 2703.67 g/mol, XLogP of 29.07, 32 rotatable bonds, 7 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1-benzoylpiperidin-4-yl)-(4-methylcyclohexanecarbonyl)amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[4-[(methylidene-oxo-pyridin-3-yl-λ6-sulfanyl)amino]cyclohexyl]amino]thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[4-(2-methyl-2-pyridin-2-ylhydrazinyl)cyclohexyl]amino]thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[methyl(2-pyridin-2-yloxyethyl)amino]amino]thiophene-2-carboxylic acid;5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[1-(pyrazine-2-carbonyl)piperidin-4-yl]amino]thiophene-2-carboxylic acid is sourced from PubChem (CID 159632913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).