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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Related Compounds

2-(4-chlorophenyl)-N-[7-(hydroxyamino)-7-oxoheptyl]-1,3-thiazole-5-carboxamide
CID 166635755
US10343992, Example 71
CID 122590394
US10343992, Example 72
CID 122590506
2-(2-chlorophenyl)-N-[(3R,4R)-1-cyano-4-hydroxypyrrolidin-3-yl]-1,3-thiazole-5-carboxamide
CID 134363670
(E)-1-[2-(2-chlorophenyl)-1,3-thiazol-5-yl]-3-(dimethylamino)-2-propen-1-one
CID 1477661
N-[3-(3-methylpyrrolidin-1-yl)propyl]-2-phenyl-1,3-thiazole-5-carboxamide
CID 164609398
2-phenyl-N-(3-pyrrolidin-1-ylpropyl)-1,3-thiazole-5-carboxamide
CID 164611021
N-[3-(dimethylamino)propyl]-2-phenyl-1,3-thiazole-5-carboxamide
CID 164615283
US9776991, Example 195
CID 118112550
US9776991, Example 199
CID 118112576
US9776991, Example 169
CID 118112608
US9776991, Example 203
CID 118112610

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).