methyl 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[(3S)-2-oxo-1-propan-2-ylpiperidin-3-yl]amino]thiophene-2-carboxylate

C28H40N2O4S — CID 66652389

About methyl 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[(3S)-2-oxo-1-propan-2-ylpiperidin-3-yl]amino]thiophene-2-carboxylate

methyl 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[(3S)-2-oxo-1-propan-2-ylpiperidin-3-yl]amino]thiophene-2-carboxylate (PubChem CID 66652389) has the molecular formula C28H40N2O4S and a molecular weight of 500.71 g/mol. Its IUPAC name is methyl 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[(3S)-2-oxo-1-propan-2-ylpiperidin-3-yl]amino]thiophene-2-carboxylate.

Molecular Properties

• Compound Name: methyl 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[(3S)-2-oxo-1-propan-2-ylpiperidin-3-yl]amino]thiophene-2-carboxylate
• PubChem CID: 66652389
• Molecular Formula: C28H40N2O4S
• Molecular Weight: 500.71 g/mol
• Exact Mass: 500.27
• IUPAC Name: methyl 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[(3S)-2-oxo-1-propan-2-ylpiperidin-3-yl]amino]thiophene-2-carboxylate
• SMILES: COC(=O)c1sc(C#CC(C)(C)C)cc1N(C(=O)C1CCC(C)CC1)[C@H]1CCCN(C(C)C)C1=O
• InChI: InChI=1S/C28H40N2O4S/c1-18(2)29-16-8-9-22(26(29)32)30(25(31)20-12-10-19(3)11-13-20)23-17-21(14-15-28(4,5)6)35-24(23)27(33)34-7/h17-20,22H,8-13,16H2,1-7H3/t19?,20?,22-/m0/s1
• InChIKey: XEHQNFCAFZILKR-AOMIVXANSA-N
• XLogP: 5.49
• TPSA: 66.92 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.71
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	0
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 methyl 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[(3S)-2-oxo-1-propan-2-ylpiperidin-3-yl]amino]thiophene-2-carboxylate?

The IUPAC name of methyl 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[(3S)-2-oxo-1-propan-2-ylpiperidin-3-yl]amino]thiophene-2-carboxylate (CID 66652389) is methyl 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[(3S)-2-oxo-1-propan-2-ylpiperidin-3-yl]amino]thiophene-2-carboxylate.

What is the SMILES notation for methyl 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[(3S)-2-oxo-1-propan-2-ylpiperidin-3-yl]amino]thiophene-2-carboxylate?

The canonical SMILES for methyl 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[(3S)-2-oxo-1-propan-2-ylpiperidin-3-yl]amino]thiophene-2-carboxylate is COC(=O)c1sc(C#CC(C)(C)C)cc1N(C(=O)C1CCC(C)CC1)[C@H]1CCCN(C(C)C)C1=O.

What is the InChIKey of methyl 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[(3S)-2-oxo-1-propan-2-ylpiperidin-3-yl]amino]thiophene-2-carboxylate?

The InChIKey is XEHQNFCAFZILKR-AOMIVXANSA-N. The full InChI is InChI=1S/C28H40N2O4S/c1-18(2)29-16-8-9-22(26(29)32)30(25(31)20-12-10-19(3)11-13-20)23-17-21(14-15-28(4,5)6)35-24(23)27(33)34-7/h17-20,22H,8-13,16H2,1-7H3/t19?,20?,22-/m0/s1.

What are the key properties of methyl 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[(3S)-2-oxo-1-propan-2-ylpiperidin-3-yl]amino]thiophene-2-carboxylate?

methyl 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[(3S)-2-oxo-1-propan-2-ylpiperidin-3-yl]amino]thiophene-2-carboxylate has a molecular weight of 500.71 g/mol, XLogP of 5.49, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[(3S)-2-oxo-1-propan-2-ylpiperidin-3-yl]amino]thiophene-2-carboxylate is sourced from PubChem (CID 66652389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).