N-(4-methylphenyl)-5-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide

C22H27N5O3S — CID 46330816

About N-(4-methylphenyl)-5-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide

N-(4-methylphenyl)-5-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide (PubChem CID 46330816) has the molecular formula C22H27N5O3S and a molecular weight of 441.56 g/mol. Its IUPAC name is N-(4-methylphenyl)-5-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

• Compound Name: N-(4-methylphenyl)-5-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide
• PubChem CID: 46330816
• Molecular Formula: C22H27N5O3S
• Molecular Weight: 441.56 g/mol
• Exact Mass: 441.18
• IUPAC Name: N-(4-methylphenyl)-5-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide
• SMILES: Cc1ccc(NC(=O)c2nnc(C(=O)N3CCC(CC(=O)N4CCCC4)CC3)s2)cc1
• InChI: InChI=1S/C22H27N5O3S/c1-15-4-6-17(7-5-15)23-19(29)20-24-25-21(31-20)22(30)27-12-8-16(9-13-27)14-18(28)26-10-2-3-11-26/h4-7,16H,2-3,8-14H2,1H3,(H,23,29)
• InChIKey: MTFGEZYOJQEGLQ-UHFFFAOYSA-N
• XLogP: 2.96
• TPSA: 95.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	441.56
LogP ≤ 5	2.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(4-methylphenyl)-5-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide?

The IUPAC name of N-(4-methylphenyl)-5-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide (CID 46330816) is N-(4-methylphenyl)-5-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide.

What is the SMILES notation for N-(4-methylphenyl)-5-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide?

The canonical SMILES for N-(4-methylphenyl)-5-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide is Cc1ccc(NC(=O)c2nnc(C(=O)N3CCC(CC(=O)N4CCCC4)CC3)s2)cc1.

What is the InChIKey of N-(4-methylphenyl)-5-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide?

The InChIKey is MTFGEZYOJQEGLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O3S/c1-15-4-6-17(7-5-15)23-19(29)20-24-25-21(31-20)22(30)27-12-8-16(9-13-27)14-18(28)26-10-2-3-11-26/h4-7,16H,2-3,8-14H2,1H3,(H,23,29).

What are the key properties of N-(4-methylphenyl)-5-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide?

N-(4-methylphenyl)-5-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 441.56 g/mol, XLogP of 2.96, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-methylphenyl)-5-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 46330816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).