(3S)-N-[2-(4-ethyl-1,3-thiazol-2-yl)ethyl]-6-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-3-carboxamide

C20H30N4O3S — CID 25395779

About (3S)-N-[2-(4-ethyl-1,3-thiazol-2-yl)ethyl]-6-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-3-carboxamide

(3S)-N-[2-(4-ethyl-1,3-thiazol-2-yl)ethyl]-6-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-3-carboxamide (PubChem CID 25395779) has the molecular formula C20H30N4O3S and a molecular weight of 406.55 g/mol. Its IUPAC name is (3S)-N-[2-(4-ethyl-1,3-thiazol-2-yl)ethyl]-6-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-N-[2-(4-ethyl-1,3-thiazol-2-yl)ethyl]-6-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-3-carboxamide
• PubChem CID: 25395779
• Molecular Formula: C20H30N4O3S
• Molecular Weight: 406.55 g/mol
• Exact Mass: 406.20
• IUPAC Name: (3S)-N-[2-(4-ethyl-1,3-thiazol-2-yl)ethyl]-6-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-3-carboxamide
• SMILES: CCc1csc(CCNC(=O)[C@H]2CCC(=O)N(CCCN3CCCC3=O)C2)n1
• InChI: InChI=1S/C20H30N4O3S/c1-2-16-14-28-17(22-16)8-9-21-20(27)15-6-7-19(26)24(13-15)12-4-11-23-10-3-5-18(23)25/h14-15H,2-13H2,1H3,(H,21,27)/t15-/m0/s1
• InChIKey: LEQWVIKYZWBPOY-HNNXBMFYSA-N
• XLogP: 1.62
• TPSA: 82.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	406.55
LogP ≤ 5	1.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[2-(4-ethyl-1,3-thiazol-2-yl)ethyl]-6-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-3-carboxamide?

The IUPAC name of (3S)-N-[2-(4-ethyl-1,3-thiazol-2-yl)ethyl]-6-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-3-carboxamide (CID 25395779) is (3S)-N-[2-(4-ethyl-1,3-thiazol-2-yl)ethyl]-6-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-3-carboxamide.

What is the SMILES notation for (3S)-N-[2-(4-ethyl-1,3-thiazol-2-yl)ethyl]-6-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-3-carboxamide?

The canonical SMILES for (3S)-N-[2-(4-ethyl-1,3-thiazol-2-yl)ethyl]-6-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-3-carboxamide is CCc1csc(CCNC(=O)[C@H]2CCC(=O)N(CCCN3CCCC3=O)C2)n1.

What is the InChIKey of (3S)-N-[2-(4-ethyl-1,3-thiazol-2-yl)ethyl]-6-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-3-carboxamide?

The InChIKey is LEQWVIKYZWBPOY-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H30N4O3S/c1-2-16-14-28-17(22-16)8-9-21-20(27)15-6-7-19(26)24(13-15)12-4-11-23-10-3-5-18(23)25/h14-15H,2-13H2,1H3,(H,21,27)/t15-/m0/s1.

What are the key properties of (3S)-N-[2-(4-ethyl-1,3-thiazol-2-yl)ethyl]-6-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-3-carboxamide?

(3S)-N-[2-(4-ethyl-1,3-thiazol-2-yl)ethyl]-6-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-3-carboxamide has a molecular weight of 406.55 g/mol, XLogP of 1.62, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-[2-(4-ethyl-1,3-thiazol-2-yl)ethyl]-6-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-3-carboxamide is sourced from PubChem (CID 25395779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).