2-(2-chlorophenyl)-N-[(3R,4R)-1-cyano-4-hydroxypyrrolidin-3-yl]-1,3-thiazole-5-carboxamide

C15H13ClN4O2S — CID 134363670

IUPAC2-(2-chlorophenyl)-N-[(3R,4R)-1-cyano-4-hydroxypyrrolidin-3-yl]-1,3-thiazole-5-carboxamide
SMILESN#CN1C[C@@H](O)[C@H](NC(=O)c2cnc(-c3ccccc3Cl)s2)C1
InChIInChI=1S/C15H13ClN4O2S/c16-10-4-2-1-3-9(10)15-18-5-13(23-15)14(22)19-11-6-20(8-17)7-12(11)21/h1-5,11-12,21H,6-7H2,(H,19,22)/t11-,12-/m1/s1
InChIKeyYKUNAJANYQMMRN-VXGBXAGGSA-N
MW348.82 g/mol
LogP1.72
Rot. Bonds3

About 2-(2-chlorophenyl)-N-[(3R,4R)-1-cyano-4-hydroxypyrrolidin-3-yl]-1,3-thiazole-5-carboxamide

2-(2-chlorophenyl)-N-[(3R,4R)-1-cyano-4-hydroxypyrrolidin-3-yl]-1,3-thiazole-5-carboxamide (PubChem CID 134363670) has the molecular formula C15H13ClN4O2S and a molecular weight of 348.82 g/mol. Its IUPAC name is 2-(2-chlorophenyl)-N-[(3R,4R)-1-cyano-4-hydroxypyrrolidin-3-yl]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2-(2-chlorophenyl)-N-[(3R,4R)-1-cyano-4-hydroxypyrrolidin-3-yl]-1,3-thiazole-5-carboxamide
PubChem CID134363670
Molecular FormulaC15H13ClN4O2S
Molecular Weight348.82 g/mol
Exact Mass348.04
IUPAC Name2-(2-chlorophenyl)-N-[(3R,4R)-1-cyano-4-hydroxypyrrolidin-3-yl]-1,3-thiazole-5-carboxamide
SMILESN#CN1C[C@@H](O)[C@H](NC(=O)c2cnc(-c3ccccc3Cl)s2)C1
InChIInChI=1S/C15H13ClN4O2S/c16-10-4-2-1-3-9(10)15-18-5-13(23-15)14(22)19-11-6-20(8-17)7-12(11)21/h1-5,11-12,21H,6-7H2,(H,19,22)/t11-,12-/m1/s1
InChIKeyYKUNAJANYQMMRN-VXGBXAGGSA-N
XLogP1.72
TPSA89.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.82
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

Analyze 2-(2-chlorophenyl)-N-[(3R,4R)-1-cyano-4-hydroxypyrrolidin-3-yl]-1,3-thiazole-5-carboxamide with MolForge

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

Launch Full Analysis

Related Compounds

US10343992, Example 71
CID 122590394
US10343992, Example 72
CID 122590506
US10343992, Example 37
CID 122590588
US9776991, Example 191
CID 118112579
US9776991, Example 210
CID 118112591
US9776991, Example 189
CID 118112692
US9776991, Example 179
CID 118112696
US9776991, Example 211
CID 118112701
US10343992, Example 93
CID 122590938
2-(3-chloro-5-fluorophenyl)-N-methyl-N-[(3R)-2-oxopyrrolidin-3-yl]-1,3-thiazole-5-carboxamide
CID 149834416
2-(3-chloro-5-fluorophenyl)-N-methyl-N-[(3S)-2-oxopyrrolidin-3-yl]-1,3-thiazole-5-carboxamide
CID 149834417
2-(3-chloro-5-fluorophenyl)-N-(2-oxopyrrolidin-3-yl)-1,3-thiazole-5-carboxamide
CID 153581232

Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorophenyl)-N-[(3R,4R)-1-cyano-4-hydroxypyrrolidin-3-yl]-1,3-thiazole-5-carboxamide?
The IUPAC name of 2-(2-chlorophenyl)-N-[(3R,4R)-1-cyano-4-hydroxypyrrolidin-3-yl]-1,3-thiazole-5-carboxamide (CID 134363670) is 2-(2-chlorophenyl)-N-[(3R,4R)-1-cyano-4-hydroxypyrrolidin-3-yl]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 2-(2-chlorophenyl)-N-[(3R,4R)-1-cyano-4-hydroxypyrrolidin-3-yl]-1,3-thiazole-5-carboxamide?
The canonical SMILES for 2-(2-chlorophenyl)-N-[(3R,4R)-1-cyano-4-hydroxypyrrolidin-3-yl]-1,3-thiazole-5-carboxamide is N#CN1C[C@@H](O)[C@H](NC(=O)c2cnc(-c3ccccc3Cl)s2)C1.
What is the InChIKey of 2-(2-chlorophenyl)-N-[(3R,4R)-1-cyano-4-hydroxypyrrolidin-3-yl]-1,3-thiazole-5-carboxamide?
The InChIKey is YKUNAJANYQMMRN-VXGBXAGGSA-N. The full InChI is InChI=1S/C15H13ClN4O2S/c16-10-4-2-1-3-9(10)15-18-5-13(23-15)14(22)19-11-6-20(8-17)7-12(11)21/h1-5,11-12,21H,6-7H2,(H,19,22)/t11-,12-/m1/s1.
What are the key properties of 2-(2-chlorophenyl)-N-[(3R,4R)-1-cyano-4-hydroxypyrrolidin-3-yl]-1,3-thiazole-5-carboxamide?
2-(2-chlorophenyl)-N-[(3R,4R)-1-cyano-4-hydroxypyrrolidin-3-yl]-1,3-thiazole-5-carboxamide has a molecular weight of 348.82 g/mol, XLogP of 1.72, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorophenyl)-N-[(3R,4R)-1-cyano-4-hydroxypyrrolidin-3-yl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 134363670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).