(2S)-N-[5-[(3-chloro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide

C21H20ClN3O2S2 — CID 30685153

About (2S)-N-[5-[(3-chloro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide

(2S)-N-[5-[(3-chloro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide (PubChem CID 30685153) has the molecular formula C21H20ClN3O2S2 and a molecular weight of 446.00 g/mol. Its IUPAC name is (2S)-N-[5-[(3-chloro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[5-[(3-chloro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
• PubChem CID: 30685153
• Molecular Formula: C21H20ClN3O2S2
• Molecular Weight: 446.00 g/mol
• Exact Mass: 445.07
• IUPAC Name: (2S)-N-[5-[(3-chloro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
• SMILES: Cc1ccc(Cc2cnc(NC(=O)[C@@H]3CCCN3C(=O)c3cccs3)s2)cc1Cl
• InChI: InChI=1S/C21H20ClN3O2S2/c1-13-6-7-14(11-16(13)22)10-15-12-23-21(29-15)24-19(26)17-4-2-8-25(17)20(27)18-5-3-9-28-18/h3,5-7,9,11-12,17H,2,4,8,10H2,1H3,(H,23,24,26)/t17-/m0/s1
• InChIKey: MXRLYQWQPPVENS-KRWDZBQOSA-N
• XLogP: 5.00
• TPSA: 62.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.00
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[5-[(3-chloro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-N-[5-[(3-chloro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide (CID 30685153) is (2S)-N-[5-[(3-chloro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-N-[5-[(3-chloro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-N-[5-[(3-chloro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide is Cc1ccc(Cc2cnc(NC(=O)[C@@H]3CCCN3C(=O)c3cccs3)s2)cc1Cl.

What is the InChIKey of (2S)-N-[5-[(3-chloro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide?

The InChIKey is MXRLYQWQPPVENS-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H20ClN3O2S2/c1-13-6-7-14(11-16(13)22)10-15-12-23-21(29-15)24-19(26)17-4-2-8-25(17)20(27)18-5-3-9-28-18/h3,5-7,9,11-12,17H,2,4,8,10H2,1H3,(H,23,24,26)/t17-/m0/s1.

What are the key properties of (2S)-N-[5-[(3-chloro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide?

(2S)-N-[5-[(3-chloro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide has a molecular weight of 446.00 g/mol, XLogP of 5.00, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[5-[(3-chloro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 30685153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).