1-[(3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide

C24H31N5O3S — CID 41066230

About 1-[(3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide

1-[(3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide (PubChem CID 41066230) has the molecular formula C24H31N5O3S and a molecular weight of 469.61 g/mol. Its IUPAC name is 1-[(3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-[(3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide
• PubChem CID: 41066230
• Molecular Formula: C24H31N5O3S
• Molecular Weight: 469.61 g/mol
• Exact Mass: 469.21
• IUPAC Name: 1-[(3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide
• SMILES: Cc1ccc(N2C[C@@H](C(=O)N3CCC(C(=O)Nc4nnc(CC(C)C)s4)CC3)CC2=O)cc1
• InChI: InChI=1S/C24H31N5O3S/c1-15(2)12-20-26-27-24(33-20)25-22(31)17-8-10-28(11-9-17)23(32)18-13-21(30)29(14-18)19-6-4-16(3)5-7-19/h4-7,15,17-18H,8-14H2,1-3H3,(H,25,27,31)/t18-/m0/s1
• InChIKey: NIQJWOQYLGTOFZ-SFHVURJKSA-N
• XLogP: 3.28
• TPSA: 95.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	469.61
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide?

The IUPAC name of 1-[(3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide (CID 41066230) is 1-[(3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide.

What is the SMILES notation for 1-[(3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide?

The canonical SMILES for 1-[(3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide is Cc1ccc(N2C[C@@H](C(=O)N3CCC(C(=O)Nc4nnc(CC(C)C)s4)CC3)CC2=O)cc1.

What is the InChIKey of 1-[(3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide?

The InChIKey is NIQJWOQYLGTOFZ-SFHVURJKSA-N. The full InChI is InChI=1S/C24H31N5O3S/c1-15(2)12-20-26-27-24(33-20)25-22(31)17-8-10-28(11-9-17)23(32)18-13-21(30)29(14-18)19-6-4-16(3)5-7-19/h4-7,15,17-18H,8-14H2,1-3H3,(H,25,27,31)/t18-/m0/s1.

What are the key properties of 1-[(3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide?

1-[(3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide has a molecular weight of 469.61 g/mol, XLogP of 3.28, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide is sourced from PubChem (CID 41066230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).