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

C21H27N5O3S — CID 22513523

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

N-[(4-ethoxyphenyl)methyl]-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide (PubChem CID 22513523) has the molecular formula C21H27N5O3S and a molecular weight of 429.55 g/mol. Its IUPAC name is N-[(4-ethoxyphenyl)methyl]-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[(4-ethoxyphenyl)methyl]-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide
• PubChem CID: 22513523
• Molecular Formula: C21H27N5O3S
• Molecular Weight: 429.55 g/mol
• Exact Mass: 429.18
• IUPAC Name: N-[(4-ethoxyphenyl)methyl]-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide
• SMILES: CCOc1ccc(CNC(=O)C2CCCN(c3nnc(N4CCCC4=O)s3)C2)cc1
• InChI: InChI=1S/C21H27N5O3S/c1-2-29-17-9-7-15(8-10-17)13-22-19(28)16-5-3-11-25(14-16)20-23-24-21(30-20)26-12-4-6-18(26)27/h7-10,16H,2-6,11-14H2,1H3,(H,22,28)
• InChIKey: GTBZMCMGYWAYBL-UHFFFAOYSA-N
• XLogP: 2.60
• TPSA: 87.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	429.55
LogP ≤ 5	2.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[(4-ethoxyphenyl)methyl]-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide (CID 22513523) is N-[(4-ethoxyphenyl)methyl]-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide.

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

The canonical SMILES for N-[(4-ethoxyphenyl)methyl]-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide is CCOc1ccc(CNC(=O)C2CCCN(c3nnc(N4CCCC4=O)s3)C2)cc1.

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

The InChIKey is GTBZMCMGYWAYBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O3S/c1-2-29-17-9-7-15(8-10-17)13-22-19(28)16-5-3-11-25(14-16)20-23-24-21(30-20)26-12-4-6-18(26)27/h7-10,16H,2-6,11-14H2,1H3,(H,22,28).

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

N-[(4-ethoxyphenyl)methyl]-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide has a molecular weight of 429.55 g/mol, XLogP of 2.60, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-ethoxyphenyl)methyl]-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide is sourced from PubChem (CID 22513523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).