benzyl 2-[[4-(pyridin-3-ylcarbamoyl)phenyl]-(1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate

C28H25N5O4S — CID 91430237

About benzyl 2-[[4-(pyridin-3-ylcarbamoyl)phenyl]-(1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate

benzyl 2-[[4-(pyridin-3-ylcarbamoyl)phenyl]-(1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 91430237) has the molecular formula C28H25N5O4S and a molecular weight of 527.61 g/mol. Its IUPAC name is benzyl 2-[[4-(pyridin-3-ylcarbamoyl)phenyl]-(1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: benzyl 2-[[4-(pyridin-3-ylcarbamoyl)phenyl]-(1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate
• PubChem CID: 91430237
• Molecular Formula: C28H25N5O4S
• Molecular Weight: 527.61 g/mol
• Exact Mass: 527.16
• IUPAC Name: benzyl 2-[[4-(pyridin-3-ylcarbamoyl)phenyl]-(1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate
• SMILES: O=C(Nc1cccnc1)c1ccc(N(C(=O)C2CCCN2C(=O)OCc2ccccc2)c2nccs2)cc1
• InChI: InChI=1S/C28H25N5O4S/c34-25(31-22-8-4-14-29-18-22)21-10-12-23(13-11-21)33(27-30-15-17-38-27)26(35)24-9-5-16-32(24)28(36)37-19-20-6-2-1-3-7-20/h1-4,6-8,10-15,17-18,24H,5,9,16,19H2,(H,31,34)
• InChIKey: WQTXNQNTTOVVSN-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 104.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.61
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[[4-(pyridin-3-ylcarbamoyl)phenyl]-(1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate?

The IUPAC name of benzyl 2-[[4-(pyridin-3-ylcarbamoyl)phenyl]-(1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate (CID 91430237) is benzyl 2-[[4-(pyridin-3-ylcarbamoyl)phenyl]-(1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate.

What is the SMILES notation for benzyl 2-[[4-(pyridin-3-ylcarbamoyl)phenyl]-(1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate?

The canonical SMILES for benzyl 2-[[4-(pyridin-3-ylcarbamoyl)phenyl]-(1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate is O=C(Nc1cccnc1)c1ccc(N(C(=O)C2CCCN2C(=O)OCc2ccccc2)c2nccs2)cc1.

What is the InChIKey of benzyl 2-[[4-(pyridin-3-ylcarbamoyl)phenyl]-(1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate?

The InChIKey is WQTXNQNTTOVVSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N5O4S/c34-25(31-22-8-4-14-29-18-22)21-10-12-23(13-11-21)33(27-30-15-17-38-27)26(35)24-9-5-16-32(24)28(36)37-19-20-6-2-1-3-7-20/h1-4,6-8,10-15,17-18,24H,5,9,16,19H2,(H,31,34).

What are the key properties of benzyl 2-[[4-(pyridin-3-ylcarbamoyl)phenyl]-(1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate?

benzyl 2-[[4-(pyridin-3-ylcarbamoyl)phenyl]-(1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 527.61 g/mol, XLogP of 5.26, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 2-[[4-(pyridin-3-ylcarbamoyl)phenyl]-(1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 91430237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).