(2S)-N-[5-[3-(2-phenyl-1,3-thiazol-5-yl)azetidine-1-carbonyl]thiophen-2-yl]pyrrolidine-2-carboxamide

C22H22N4O2S2 — CID 162698088

About (2S)-N-[5-[3-(2-phenyl-1,3-thiazol-5-yl)azetidine-1-carbonyl]thiophen-2-yl]pyrrolidine-2-carboxamide

(2S)-N-[5-[3-(2-phenyl-1,3-thiazol-5-yl)azetidine-1-carbonyl]thiophen-2-yl]pyrrolidine-2-carboxamide (PubChem CID 162698088) has the molecular formula C22H22N4O2S2 and a molecular weight of 438.58 g/mol. Its IUPAC name is (2S)-N-[5-[3-(2-phenyl-1,3-thiazol-5-yl)azetidine-1-carbonyl]thiophen-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[5-[3-(2-phenyl-1,3-thiazol-5-yl)azetidine-1-carbonyl]thiophen-2-yl]pyrrolidine-2-carboxamide
• PubChem CID: 162698088
• Molecular Formula: C22H22N4O2S2
• Molecular Weight: 438.58 g/mol
• Exact Mass: 438.12
• IUPAC Name: (2S)-N-[5-[3-(2-phenyl-1,3-thiazol-5-yl)azetidine-1-carbonyl]thiophen-2-yl]pyrrolidine-2-carboxamide
• SMILES: O=C(Nc1ccc(C(=O)N2CC(c3cnc(-c4ccccc4)s3)C2)s1)[C@@H]1CCCN1
• InChI: InChI=1S/C22H22N4O2S2/c27-20(16-7-4-10-23-16)25-19-9-8-17(29-19)22(28)26-12-15(13-26)18-11-24-21(30-18)14-5-2-1-3-6-14/h1-3,5-6,8-9,11,15-16,23H,4,7,10,12-13H2,(H,25,27)/t16-/m0/s1
• InChIKey: AAOFWSQJUYJZGS-INIZCTEOSA-N
• XLogP: 3.80
• TPSA: 74.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	438.58
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[5-[3-(2-phenyl-1,3-thiazol-5-yl)azetidine-1-carbonyl]thiophen-2-yl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-N-[5-[3-(2-phenyl-1,3-thiazol-5-yl)azetidine-1-carbonyl]thiophen-2-yl]pyrrolidine-2-carboxamide (CID 162698088) is (2S)-N-[5-[3-(2-phenyl-1,3-thiazol-5-yl)azetidine-1-carbonyl]thiophen-2-yl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-N-[5-[3-(2-phenyl-1,3-thiazol-5-yl)azetidine-1-carbonyl]thiophen-2-yl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-N-[5-[3-(2-phenyl-1,3-thiazol-5-yl)azetidine-1-carbonyl]thiophen-2-yl]pyrrolidine-2-carboxamide is O=C(Nc1ccc(C(=O)N2CC(c3cnc(-c4ccccc4)s3)C2)s1)[C@@H]1CCCN1.

What is the InChIKey of (2S)-N-[5-[3-(2-phenyl-1,3-thiazol-5-yl)azetidine-1-carbonyl]thiophen-2-yl]pyrrolidine-2-carboxamide?

The InChIKey is AAOFWSQJUYJZGS-INIZCTEOSA-N. The full InChI is InChI=1S/C22H22N4O2S2/c27-20(16-7-4-10-23-16)25-19-9-8-17(29-19)22(28)26-12-15(13-26)18-11-24-21(30-18)14-5-2-1-3-6-14/h1-3,5-6,8-9,11,15-16,23H,4,7,10,12-13H2,(H,25,27)/t16-/m0/s1.

What are the key properties of (2S)-N-[5-[3-(2-phenyl-1,3-thiazol-5-yl)azetidine-1-carbonyl]thiophen-2-yl]pyrrolidine-2-carboxamide?

(2S)-N-[5-[3-(2-phenyl-1,3-thiazol-5-yl)azetidine-1-carbonyl]thiophen-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 438.58 g/mol, XLogP of 3.80, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[5-[3-(2-phenyl-1,3-thiazol-5-yl)azetidine-1-carbonyl]thiophen-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 162698088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).