(2S)-1-(thiophene-2-carbonyl)-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]pyrrolidine-2-carboxamide

C21H22N6O3S — CID 55938470

About (2S)-1-(thiophene-2-carbonyl)-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]pyrrolidine-2-carboxamide

(2S)-1-(thiophene-2-carbonyl)-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]pyrrolidine-2-carboxamide (PubChem CID 55938470) has the molecular formula C21H22N6O3S and a molecular weight of 438.51 g/mol. Its IUPAC name is (2S)-1-(thiophene-2-carbonyl)-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-(thiophene-2-carbonyl)-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]pyrrolidine-2-carboxamide
• PubChem CID: 55938470
• Molecular Formula: C21H22N6O3S
• Molecular Weight: 438.51 g/mol
• Exact Mass: 438.15
• IUPAC Name: (2S)-1-(thiophene-2-carbonyl)-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]pyrrolidine-2-carboxamide
• SMILES: CC(C(=O)Nc1ccc(NC(=O)[C@@H]2CCCN2C(=O)c2cccs2)cc1)n1cncn1
• InChI: InChI=1S/C21H22N6O3S/c1-14(27-13-22-12-23-27)19(28)24-15-6-8-16(9-7-15)25-20(29)17-4-2-10-26(17)21(30)18-5-3-11-31-18/h3,5-9,11-14,17H,2,4,10H2,1H3,(H,24,28)(H,25,29)/t14?,17-/m0/s1
• InChIKey: UQJNDSBKAQSOMF-JRZJBTRGSA-N
• XLogP: 2.78
• TPSA: 109.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	438.51
LogP ≤ 5	2.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(thiophene-2-carbonyl)-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-(thiophene-2-carbonyl)-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]pyrrolidine-2-carboxamide (CID 55938470) is (2S)-1-(thiophene-2-carbonyl)-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-1-(thiophene-2-carbonyl)-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-1-(thiophene-2-carbonyl)-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]pyrrolidine-2-carboxamide is CC(C(=O)Nc1ccc(NC(=O)[C@@H]2CCCN2C(=O)c2cccs2)cc1)n1cncn1.

What is the InChIKey of (2S)-1-(thiophene-2-carbonyl)-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]pyrrolidine-2-carboxamide?

The InChIKey is UQJNDSBKAQSOMF-JRZJBTRGSA-N. The full InChI is InChI=1S/C21H22N6O3S/c1-14(27-13-22-12-23-27)19(28)24-15-6-8-16(9-7-15)25-20(29)17-4-2-10-26(17)21(30)18-5-3-11-31-18/h3,5-9,11-14,17H,2,4,10H2,1H3,(H,24,28)(H,25,29)/t14?,17-/m0/s1.

What are the key properties of (2S)-1-(thiophene-2-carbonyl)-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]pyrrolidine-2-carboxamide?

(2S)-1-(thiophene-2-carbonyl)-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]pyrrolidine-2-carboxamide has a molecular weight of 438.51 g/mol, XLogP of 2.78, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-(thiophene-2-carbonyl)-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 55938470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).