(3R)-N-[(4-ethylphenyl)methyl]-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide

C21H27N5O2S — CID 92716296

About (3R)-N-[(4-ethylphenyl)methyl]-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide

(3R)-N-[(4-ethylphenyl)methyl]-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide (PubChem CID 92716296) has the molecular formula C21H27N5O2S and a molecular weight of 413.55 g/mol. Its IUPAC name is (3R)-N-[(4-ethylphenyl)methyl]-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide.

Molecular Properties

• Compound Name: (3R)-N-[(4-ethylphenyl)methyl]-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide
• PubChem CID: 92716296
• Molecular Formula: C21H27N5O2S
• Molecular Weight: 413.55 g/mol
• Exact Mass: 413.19
• IUPAC Name: (3R)-N-[(4-ethylphenyl)methyl]-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide
• SMILES: CCc1ccc(CNC(=O)[C@@H]2CCCN(c3nnc(N4CCCC4=O)s3)C2)cc1
• InChI: InChI=1S/C21H27N5O2S/c1-2-15-7-9-16(10-8-15)13-22-19(28)17-5-3-11-25(14-17)20-23-24-21(29-20)26-12-4-6-18(26)27/h7-10,17H,2-6,11-14H2,1H3,(H,22,28)/t17-/m1/s1
• InChIKey: YGXFAMQXYISMFT-QGZVFWFLSA-N
• XLogP: 2.76
• TPSA: 78.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	413.55
LogP ≤ 5	2.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(4-ethylphenyl)methyl]-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide?

The IUPAC name of (3R)-N-[(4-ethylphenyl)methyl]-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide (CID 92716296) is (3R)-N-[(4-ethylphenyl)methyl]-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide.

What is the SMILES notation for (3R)-N-[(4-ethylphenyl)methyl]-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide?

The canonical SMILES for (3R)-N-[(4-ethylphenyl)methyl]-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide is CCc1ccc(CNC(=O)[C@@H]2CCCN(c3nnc(N4CCCC4=O)s3)C2)cc1.

What is the InChIKey of (3R)-N-[(4-ethylphenyl)methyl]-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide?

The InChIKey is YGXFAMQXYISMFT-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H27N5O2S/c1-2-15-7-9-16(10-8-15)13-22-19(28)17-5-3-11-25(14-17)20-23-24-21(29-20)26-12-4-6-18(26)27/h7-10,17H,2-6,11-14H2,1H3,(H,22,28)/t17-/m1/s1.

What are the key properties of (3R)-N-[(4-ethylphenyl)methyl]-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide?

(3R)-N-[(4-ethylphenyl)methyl]-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide has a molecular weight of 413.55 g/mol, XLogP of 2.76, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-N-[(4-ethylphenyl)methyl]-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide is sourced from PubChem (CID 92716296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).