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

C15H13ClN4OS — CID 122590588

IUPAC2-(2-chlorophenyl)-N-[(3R)-1-cyanopyrrolidin-3-yl]-1,3-thiazole-5-carboxamide
SMILESN#CN1CC[C@@H](NC(=O)c2cnc(-c3ccccc3Cl)s2)C1
InChIInChI=1S/C15H13ClN4OS/c16-12-4-2-1-3-11(12)15-18-7-13(22-15)14(21)19-10-5-6-20(8-10)9-17/h1-4,7,10H,5-6,8H2,(H,19,21)/t10-/m1/s1
InChIKeyLSJPCGONGCTFFW-SNVBAGLBSA-N
MW332.82 g/mol
LogP2.75
Rot. Bonds3

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

2-(2-chlorophenyl)-N-[(3R)-1-cyanopyrrolidin-3-yl]-1,3-thiazole-5-carboxamide (PubChem CID 122590588) has the molecular formula C15H13ClN4OS and a molecular weight of 332.82 g/mol. Its IUPAC name is 2-(2-chlorophenyl)-N-[(3R)-1-cyanopyrrolidin-3-yl]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2-(2-chlorophenyl)-N-[(3R)-1-cyanopyrrolidin-3-yl]-1,3-thiazole-5-carboxamide
PubChem CID122590588
Molecular FormulaC15H13ClN4OS
Molecular Weight332.82 g/mol
Exact Mass332.05
IUPAC Name2-(2-chlorophenyl)-N-[(3R)-1-cyanopyrrolidin-3-yl]-1,3-thiazole-5-carboxamide
SMILESN#CN1CC[C@@H](NC(=O)c2cnc(-c3ccccc3Cl)s2)C1
InChIInChI=1S/C15H13ClN4OS/c16-12-4-2-1-3-11(12)15-18-7-13(22-15)14(21)19-10-5-6-20(8-10)9-17/h1-4,7,10H,5-6,8H2,(H,19,21)/t10-/m1/s1
InChIKeyLSJPCGONGCTFFW-SNVBAGLBSA-N
XLogP2.75
TPSA69.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.82
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorophenyl)-N-[(3R)-1-cyanopyrrolidin-3-yl]-1,3-thiazole-5-carboxamide?
The IUPAC name of 2-(2-chlorophenyl)-N-[(3R)-1-cyanopyrrolidin-3-yl]-1,3-thiazole-5-carboxamide (CID 122590588) is 2-(2-chlorophenyl)-N-[(3R)-1-cyanopyrrolidin-3-yl]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 2-(2-chlorophenyl)-N-[(3R)-1-cyanopyrrolidin-3-yl]-1,3-thiazole-5-carboxamide?
The canonical SMILES for 2-(2-chlorophenyl)-N-[(3R)-1-cyanopyrrolidin-3-yl]-1,3-thiazole-5-carboxamide is N#CN1CC[C@@H](NC(=O)c2cnc(-c3ccccc3Cl)s2)C1.
What is the InChIKey of 2-(2-chlorophenyl)-N-[(3R)-1-cyanopyrrolidin-3-yl]-1,3-thiazole-5-carboxamide?
The InChIKey is LSJPCGONGCTFFW-SNVBAGLBSA-N. The full InChI is InChI=1S/C15H13ClN4OS/c16-12-4-2-1-3-11(12)15-18-7-13(22-15)14(21)19-10-5-6-20(8-10)9-17/h1-4,7,10H,5-6,8H2,(H,19,21)/t10-/m1/s1.
What are the key properties of 2-(2-chlorophenyl)-N-[(3R)-1-cyanopyrrolidin-3-yl]-1,3-thiazole-5-carboxamide?
2-(2-chlorophenyl)-N-[(3R)-1-cyanopyrrolidin-3-yl]-1,3-thiazole-5-carboxamide has a molecular weight of 332.82 g/mol, XLogP of 2.75, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorophenyl)-N-[(3R)-1-cyanopyrrolidin-3-yl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 122590588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).