5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[1-(pyridine-3-carbonyl)piperidin-4-yl]amino]thiophene-2-carboxylic acid

C30H37N3O4S — CID 58355826

About 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[1-(pyridine-3-carbonyl)piperidin-4-yl]amino]thiophene-2-carboxylic acid

5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[1-(pyridine-3-carbonyl)piperidin-4-yl]amino]thiophene-2-carboxylic acid (PubChem CID 58355826) has the molecular formula C30H37N3O4S and a molecular weight of 535.71 g/mol. Its IUPAC name is 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[1-(pyridine-3-carbonyl)piperidin-4-yl]amino]thiophene-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[1-(pyridine-3-carbonyl)piperidin-4-yl]amino]thiophene-2-carboxylic acid
• PubChem CID: 58355826
• Molecular Formula: C30H37N3O4S
• Molecular Weight: 535.71 g/mol
• Exact Mass: 535.25
• IUPAC Name: 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[1-(pyridine-3-carbonyl)piperidin-4-yl]amino]thiophene-2-carboxylic acid
• SMILES: CC1CCC(C(=O)N(c2cc(C#CC(C)(C)C)sc2C(=O)O)C2CCN(C(=O)c3cccnc3)CC2)CC1
• InChI: InChI=1S/C30H37N3O4S/c1-20-7-9-21(10-8-20)28(35)33(25-18-24(11-14-30(2,3)4)38-26(25)29(36)37)23-12-16-32(17-13-23)27(34)22-6-5-15-31-19-22/h5-6,15,18-21,23H,7-10,12-13,16-17H2,1-4H3,(H,36,37)
• InChIKey: LGAWNAAOKLXFCR-UHFFFAOYSA-N
• XLogP: 5.70
• TPSA: 90.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.71
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[1-(pyridine-3-carbonyl)piperidin-4-yl]amino]thiophene-2-carboxylic acid?

The IUPAC name of 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[1-(pyridine-3-carbonyl)piperidin-4-yl]amino]thiophene-2-carboxylic acid (CID 58355826) is 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[1-(pyridine-3-carbonyl)piperidin-4-yl]amino]thiophene-2-carboxylic acid.

What is the SMILES notation for 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[1-(pyridine-3-carbonyl)piperidin-4-yl]amino]thiophene-2-carboxylic acid?

The canonical SMILES for 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[1-(pyridine-3-carbonyl)piperidin-4-yl]amino]thiophene-2-carboxylic acid is CC1CCC(C(=O)N(c2cc(C#CC(C)(C)C)sc2C(=O)O)C2CCN(C(=O)c3cccnc3)CC2)CC1.

What is the InChIKey of 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[1-(pyridine-3-carbonyl)piperidin-4-yl]amino]thiophene-2-carboxylic acid?

The InChIKey is LGAWNAAOKLXFCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N3O4S/c1-20-7-9-21(10-8-20)28(35)33(25-18-24(11-14-30(2,3)4)38-26(25)29(36)37)23-12-16-32(17-13-23)27(34)22-6-5-15-31-19-22/h5-6,15,18-21,23H,7-10,12-13,16-17H2,1-4H3,(H,36,37).

What are the key properties of 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[1-(pyridine-3-carbonyl)piperidin-4-yl]amino]thiophene-2-carboxylic acid?

5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[1-(pyridine-3-carbonyl)piperidin-4-yl]amino]thiophene-2-carboxylic acid has a molecular weight of 535.71 g/mol, XLogP of 5.70, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[1-(pyridine-3-carbonyl)piperidin-4-yl]amino]thiophene-2-carboxylic acid is sourced from PubChem (CID 58355826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).