azane;5-(cyclohexen-1-yl)-3-[(4-methylcyclohexanecarbonyl)-[1-(pyridin-3-ylmethyl)piperidin-4-yl]amino]thiophene-2-carboxylic acid

C30H42N4O3S — CID 173129555

About azane;5-(cyclohexen-1-yl)-3-[(4-methylcyclohexanecarbonyl)-[1-(pyridin-3-ylmethyl)piperidin-4-yl]amino]thiophene-2-carboxylic acid

azane;5-(cyclohexen-1-yl)-3-[(4-methylcyclohexanecarbonyl)-[1-(pyridin-3-ylmethyl)piperidin-4-yl]amino]thiophene-2-carboxylic acid (PubChem CID 173129555) has the molecular formula C30H42N4O3S and a molecular weight of 538.76 g/mol. Its IUPAC name is azane;5-(cyclohexen-1-yl)-3-[(4-methylcyclohexanecarbonyl)-[1-(pyridin-3-ylmethyl)piperidin-4-yl]amino]thiophene-2-carboxylic acid.

Molecular Properties

• Compound Name: azane;5-(cyclohexen-1-yl)-3-[(4-methylcyclohexanecarbonyl)-[1-(pyridin-3-ylmethyl)piperidin-4-yl]amino]thiophene-2-carboxylic acid
• PubChem CID: 173129555
• Molecular Formula: C30H42N4O3S
• Molecular Weight: 538.76 g/mol
• Exact Mass: 538.30
• IUPAC Name: azane;5-(cyclohexen-1-yl)-3-[(4-methylcyclohexanecarbonyl)-[1-(pyridin-3-ylmethyl)piperidin-4-yl]amino]thiophene-2-carboxylic acid
• SMILES: CC1CCC(C(=O)N(c2cc(C3=CCCCC3)sc2C(=O)O)C2CCN(Cc3cccnc3)CC2)CC1.N
• InChI: InChI=1S/C30H39N3O3S.H3N/c1-21-9-11-24(12-10-21)29(34)33(25-13-16-32(17-14-25)20-22-6-5-15-31-19-22)26-18-27(37-28(26)30(35)36)23-7-3-2-4-8-23;/h5-7,15,18-19,21,24-25H,2-4,8-14,16-17,20H2,1H3,(H,35,36);1H3
• InChIKey: RGOXDVCFLLPALO-UHFFFAOYSA-N
• XLogP: 6.78
• TPSA: 108.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.76
LogP ≤ 5	6.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of azane;5-(cyclohexen-1-yl)-3-[(4-methylcyclohexanecarbonyl)-[1-(pyridin-3-ylmethyl)piperidin-4-yl]amino]thiophene-2-carboxylic acid?

The IUPAC name of azane;5-(cyclohexen-1-yl)-3-[(4-methylcyclohexanecarbonyl)-[1-(pyridin-3-ylmethyl)piperidin-4-yl]amino]thiophene-2-carboxylic acid (CID 173129555) is azane;5-(cyclohexen-1-yl)-3-[(4-methylcyclohexanecarbonyl)-[1-(pyridin-3-ylmethyl)piperidin-4-yl]amino]thiophene-2-carboxylic acid.

What is the SMILES notation for azane;5-(cyclohexen-1-yl)-3-[(4-methylcyclohexanecarbonyl)-[1-(pyridin-3-ylmethyl)piperidin-4-yl]amino]thiophene-2-carboxylic acid?

The canonical SMILES for azane;5-(cyclohexen-1-yl)-3-[(4-methylcyclohexanecarbonyl)-[1-(pyridin-3-ylmethyl)piperidin-4-yl]amino]thiophene-2-carboxylic acid is CC1CCC(C(=O)N(c2cc(C3=CCCCC3)sc2C(=O)O)C2CCN(Cc3cccnc3)CC2)CC1.N.

What is the InChIKey of azane;5-(cyclohexen-1-yl)-3-[(4-methylcyclohexanecarbonyl)-[1-(pyridin-3-ylmethyl)piperidin-4-yl]amino]thiophene-2-carboxylic acid?

The InChIKey is RGOXDVCFLLPALO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N3O3S.H3N/c1-21-9-11-24(12-10-21)29(34)33(25-13-16-32(17-14-25)20-22-6-5-15-31-19-22)26-18-27(37-28(26)30(35)36)23-7-3-2-4-8-23;/h5-7,15,18-19,21,24-25H,2-4,8-14,16-17,20H2,1H3,(H,35,36);1H3.

What are the key properties of azane;5-(cyclohexen-1-yl)-3-[(4-methylcyclohexanecarbonyl)-[1-(pyridin-3-ylmethyl)piperidin-4-yl]amino]thiophene-2-carboxylic acid?

azane;5-(cyclohexen-1-yl)-3-[(4-methylcyclohexanecarbonyl)-[1-(pyridin-3-ylmethyl)piperidin-4-yl]amino]thiophene-2-carboxylic acid has a molecular weight of 538.76 g/mol, XLogP of 6.78, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for azane;5-(cyclohexen-1-yl)-3-[(4-methylcyclohexanecarbonyl)-[1-(pyridin-3-ylmethyl)piperidin-4-yl]amino]thiophene-2-carboxylic acid is sourced from PubChem (CID 173129555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).