benzyl (2R)-2-[[5-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate

C25H24N6O3S2 — CID 24738047

IUPACbenzyl (2R)-2-[[5-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate
SMILESO=C(Nc1ncc(CSc2n[nH]c(-c3ccccc3)n2)s1)[C@H]1CCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C25H24N6O3S2/c32-22(20-12-7-13-31(20)25(33)34-15-17-8-3-1-4-9-17)28-23-26-14-19(36-23)16-35-24-27-21(29-30-24)18-10-5-2-6-11-18/h1-6,8-11,14,20H,7,12-13,15-16H2,(H,26,28,32)(H,27,29,30)/t20-/m1/s1
InChIKeyYLSUSOGRLDVBES-HXUWFJFHSA-N
MW520.64 g/mol
LogP4.96
Rot. Bonds8

About benzyl (2R)-2-[[5-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate

benzyl (2R)-2-[[5-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 24738047) has the molecular formula C25H24N6O3S2 and a molecular weight of 520.64 g/mol. Its IUPAC name is benzyl (2R)-2-[[5-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2R)-2-[[5-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate
PubChem CID24738047
Molecular FormulaC25H24N6O3S2
Molecular Weight520.64 g/mol
Exact Mass520.14
IUPAC Namebenzyl (2R)-2-[[5-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate
SMILESO=C(Nc1ncc(CSc2n[nH]c(-c3ccccc3)n2)s1)[C@H]1CCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C25H24N6O3S2/c32-22(20-12-7-13-31(20)25(33)34-15-17-8-3-1-4-9-17)28-23-26-14-19(36-23)16-35-24-27-21(29-30-24)18-10-5-2-6-11-18/h1-6,8-11,14,20H,7,12-13,15-16H2,(H,26,28,32)(H,27,29,30)/t20-/m1/s1
InChIKeyYLSUSOGRLDVBES-HXUWFJFHSA-N
XLogP4.96
TPSA113.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.64
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze benzyl (2R)-2-[[5-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of benzyl (2R)-2-[[5-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of benzyl (2R)-2-[[5-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate (CID 24738047) is benzyl (2R)-2-[[5-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (2R)-2-[[5-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (2R)-2-[[5-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate is O=C(Nc1ncc(CSc2n[nH]c(-c3ccccc3)n2)s1)[C@H]1CCCN1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2R)-2-[[5-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is YLSUSOGRLDVBES-HXUWFJFHSA-N. The full InChI is InChI=1S/C25H24N6O3S2/c32-22(20-12-7-13-31(20)25(33)34-15-17-8-3-1-4-9-17)28-23-26-14-19(36-23)16-35-24-27-21(29-30-24)18-10-5-2-6-11-18/h1-6,8-11,14,20H,7,12-13,15-16H2,(H,26,28,32)(H,27,29,30)/t20-/m1/s1.
What are the key properties of benzyl (2R)-2-[[5-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate?
benzyl (2R)-2-[[5-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 520.64 g/mol, XLogP of 4.96, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R)-2-[[5-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 24738047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).