1-(5-oxo-1-phenylpyrrolidine-3-carbonyl)-N-[5-(3-phenylpropyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide

C28H31N5O3S — CID 17118838

About 1-(5-oxo-1-phenylpyrrolidine-3-carbonyl)-N-[5-(3-phenylpropyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide

1-(5-oxo-1-phenylpyrrolidine-3-carbonyl)-N-[5-(3-phenylpropyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide (PubChem CID 17118838) has the molecular formula C28H31N5O3S and a molecular weight of 517.66 g/mol. Its IUPAC name is 1-(5-oxo-1-phenylpyrrolidine-3-carbonyl)-N-[5-(3-phenylpropyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-(5-oxo-1-phenylpyrrolidine-3-carbonyl)-N-[5-(3-phenylpropyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide
• PubChem CID: 17118838
• Molecular Formula: C28H31N5O3S
• Molecular Weight: 517.66 g/mol
• Exact Mass: 517.21
• IUPAC Name: 1-(5-oxo-1-phenylpyrrolidine-3-carbonyl)-N-[5-(3-phenylpropyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide
• SMILES: O=C(Nc1nnc(CCCc2ccccc2)s1)C1CCN(C(=O)C2CC(=O)N(c3ccccc3)C2)CC1
• InChI: InChI=1S/C28H31N5O3S/c34-25-18-22(19-33(25)23-11-5-2-6-12-23)27(36)32-16-14-21(15-17-32)26(35)29-28-31-30-24(37-28)13-7-10-20-8-3-1-4-9-20/h1-6,8-9,11-12,21-22H,7,10,13-19H2,(H,29,31,35)
• InChIKey: SOCRQAJTBMVJNU-UHFFFAOYSA-N
• XLogP: 3.94
• TPSA: 95.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.66
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-(5-oxo-1-phenylpyrrolidine-3-carbonyl)-N-[5-(3-phenylpropyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide?

The IUPAC name of 1-(5-oxo-1-phenylpyrrolidine-3-carbonyl)-N-[5-(3-phenylpropyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide (CID 17118838) is 1-(5-oxo-1-phenylpyrrolidine-3-carbonyl)-N-[5-(3-phenylpropyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide.

What is the SMILES notation for 1-(5-oxo-1-phenylpyrrolidine-3-carbonyl)-N-[5-(3-phenylpropyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide?

The canonical SMILES for 1-(5-oxo-1-phenylpyrrolidine-3-carbonyl)-N-[5-(3-phenylpropyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide is O=C(Nc1nnc(CCCc2ccccc2)s1)C1CCN(C(=O)C2CC(=O)N(c3ccccc3)C2)CC1.

What is the InChIKey of 1-(5-oxo-1-phenylpyrrolidine-3-carbonyl)-N-[5-(3-phenylpropyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide?

The InChIKey is SOCRQAJTBMVJNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O3S/c34-25-18-22(19-33(25)23-11-5-2-6-12-23)27(36)32-16-14-21(15-17-32)26(35)29-28-31-30-24(37-28)13-7-10-20-8-3-1-4-9-20/h1-6,8-9,11-12,21-22H,7,10,13-19H2,(H,29,31,35).

What are the key properties of 1-(5-oxo-1-phenylpyrrolidine-3-carbonyl)-N-[5-(3-phenylpropyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide?

1-(5-oxo-1-phenylpyrrolidine-3-carbonyl)-N-[5-(3-phenylpropyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide has a molecular weight of 517.66 g/mol, XLogP of 3.94, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5-oxo-1-phenylpyrrolidine-3-carbonyl)-N-[5-(3-phenylpropyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide is sourced from PubChem (CID 17118838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).