3-[(3S)-3-azido-6-cyclohexyl-2-oxopiperidin-1-yl]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid

C22H28N4O3S — CID 150476811

About 3-[(3S)-3-azido-6-cyclohexyl-2-oxopiperidin-1-yl]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid

3-[(3S)-3-azido-6-cyclohexyl-2-oxopiperidin-1-yl]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid (PubChem CID 150476811) has the molecular formula C22H28N4O3S and a molecular weight of 428.56 g/mol. Its IUPAC name is 3-[(3S)-3-azido-6-cyclohexyl-2-oxopiperidin-1-yl]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-[(3S)-3-azido-6-cyclohexyl-2-oxopiperidin-1-yl]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid
• PubChem CID: 150476811
• Molecular Formula: C22H28N4O3S
• Molecular Weight: 428.56 g/mol
• Exact Mass: 428.19
• IUPAC Name: 3-[(3S)-3-azido-6-cyclohexyl-2-oxopiperidin-1-yl]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid
• SMILES: CC(C)(C)C#Cc1cc(N2C(=O)[C@@H](N=[N+]=[N-])CCC2C2CCCCC2)c(C(=O)O)s1
• InChI: InChI=1S/C22H28N4O3S/c1-22(2,3)12-11-15-13-18(19(30-15)21(28)29)26-17(14-7-5-4-6-8-14)10-9-16(20(26)27)24-25-23/h13-14,16-17H,4-10H2,1-3H3,(H,28,29)/t16-,17?/m0/s1
• InChIKey: HSYYCHMQYYCSSV-BHWOMJMDSA-N
• XLogP: 5.60
• TPSA: 106.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	428.56
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-3-azido-6-cyclohexyl-2-oxopiperidin-1-yl]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid?

The IUPAC name of 3-[(3S)-3-azido-6-cyclohexyl-2-oxopiperidin-1-yl]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid (CID 150476811) is 3-[(3S)-3-azido-6-cyclohexyl-2-oxopiperidin-1-yl]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid.

What is the SMILES notation for 3-[(3S)-3-azido-6-cyclohexyl-2-oxopiperidin-1-yl]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid?

The canonical SMILES for 3-[(3S)-3-azido-6-cyclohexyl-2-oxopiperidin-1-yl]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid is CC(C)(C)C#Cc1cc(N2C(=O)[C@@H](N=[N+]=[N-])CCC2C2CCCCC2)c(C(=O)O)s1.

What is the InChIKey of 3-[(3S)-3-azido-6-cyclohexyl-2-oxopiperidin-1-yl]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid?

The InChIKey is HSYYCHMQYYCSSV-BHWOMJMDSA-N. The full InChI is InChI=1S/C22H28N4O3S/c1-22(2,3)12-11-15-13-18(19(30-15)21(28)29)26-17(14-7-5-4-6-8-14)10-9-16(20(26)27)24-25-23/h13-14,16-17H,4-10H2,1-3H3,(H,28,29)/t16-,17?/m0/s1.

What are the key properties of 3-[(3S)-3-azido-6-cyclohexyl-2-oxopiperidin-1-yl]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid?

3-[(3S)-3-azido-6-cyclohexyl-2-oxopiperidin-1-yl]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid has a molecular weight of 428.56 g/mol, XLogP of 5.60, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3S)-3-azido-6-cyclohexyl-2-oxopiperidin-1-yl]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid is sourced from PubChem (CID 150476811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).