(2S)-N-[2-(4-ethoxyphenyl)ethyl]-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide

C21H27N5O3S — CID 92736840

About (2S)-N-[2-(4-ethoxyphenyl)ethyl]-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide

(2S)-N-[2-(4-ethoxyphenyl)ethyl]-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide (PubChem CID 92736840) has the molecular formula C21H27N5O3S and a molecular weight of 429.55 g/mol. Its IUPAC name is (2S)-N-[2-(4-ethoxyphenyl)ethyl]-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[2-(4-ethoxyphenyl)ethyl]-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide
• PubChem CID: 92736840
• Molecular Formula: C21H27N5O3S
• Molecular Weight: 429.55 g/mol
• Exact Mass: 429.18
• IUPAC Name: (2S)-N-[2-(4-ethoxyphenyl)ethyl]-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide
• SMILES: CCOc1ccc(CCNC(=O)[C@@H]2CCCN2c2nnc(N3CCCC3=O)s2)cc1
• InChI: InChI=1S/C21H27N5O3S/c1-2-29-16-9-7-15(8-10-16)11-12-22-19(28)17-5-3-13-25(17)20-23-24-21(30-20)26-14-4-6-18(26)27/h7-10,17H,2-6,11-14H2,1H3,(H,22,28)/t17-/m0/s1
• InChIKey: QSTMWBKOTIWQNJ-KRWDZBQOSA-N
• XLogP: 2.39
• TPSA: 87.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	429.55
LogP ≤ 5	2.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (2S)-N-[2-(4-ethoxyphenyl)ethyl]-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide (CID 92736840) is (2S)-N-[2-(4-ethoxyphenyl)ethyl]-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide.

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

The canonical SMILES for (2S)-N-[2-(4-ethoxyphenyl)ethyl]-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide is CCOc1ccc(CCNC(=O)[C@@H]2CCCN2c2nnc(N3CCCC3=O)s2)cc1.

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

The InChIKey is QSTMWBKOTIWQNJ-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H27N5O3S/c1-2-29-16-9-7-15(8-10-16)11-12-22-19(28)17-5-3-13-25(17)20-23-24-21(30-20)26-14-4-6-18(26)27/h7-10,17H,2-6,11-14H2,1H3,(H,22,28)/t17-/m0/s1.

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

(2S)-N-[2-(4-ethoxyphenyl)ethyl]-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 429.55 g/mol, XLogP of 2.39, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[2-(4-ethoxyphenyl)ethyl]-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 92736840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).