N-[4-[2-(4-chlorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-3-hydroxypyrrolidine-1-carboxamide

C18H18ClN3O2S — CID 171407717

IUPACN-[4-[2-(4-chlorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-3-hydroxypyrrolidine-1-carboxamide
SMILESC#CC(C)(c1ccc(Cl)cc1)c1csc(NC(=O)N2CCC(O)C2)n1
InChIInChI=1S/C18H18ClN3O2S/c1-3-18(2,12-4-6-13(19)7-5-12)15-11-25-16(20-15)21-17(24)22-9-8-14(23)10-22/h1,4-7,11,14,23H,8-10H2,2H3,(H,20,21,24)
InChIKeyPRPYUMPBVVHFOP-UHFFFAOYSA-N
MW375.88 g/mol
LogP3.33
Rot. Bonds3

About N-[4-[2-(4-chlorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-3-hydroxypyrrolidine-1-carboxamide

N-[4-[2-(4-chlorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-3-hydroxypyrrolidine-1-carboxamide (PubChem CID 171407717) has the molecular formula C18H18ClN3O2S and a molecular weight of 375.88 g/mol. Its IUPAC name is N-[4-[2-(4-chlorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-3-hydroxypyrrolidine-1-carboxamide.

Molecular Properties

Compound NameN-[4-[2-(4-chlorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-3-hydroxypyrrolidine-1-carboxamide
PubChem CID171407717
Molecular FormulaC18H18ClN3O2S
Molecular Weight375.88 g/mol
Exact Mass375.08
IUPAC NameN-[4-[2-(4-chlorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-3-hydroxypyrrolidine-1-carboxamide
SMILESC#CC(C)(c1ccc(Cl)cc1)c1csc(NC(=O)N2CCC(O)C2)n1
InChIInChI=1S/C18H18ClN3O2S/c1-3-18(2,12-4-6-13(19)7-5-12)15-11-25-16(20-15)21-17(24)22-9-8-14(23)10-22/h1,4-7,11,14,23H,8-10H2,2H3,(H,20,21,24)
InChIKeyPRPYUMPBVVHFOP-UHFFFAOYSA-N
XLogP3.33
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.88
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze N-[4-[2-(4-chlorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-3-hydroxypyrrolidine-1-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

phenyl N-[4-[2-(4-chlorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]carbamate
CID 171407865
CID 175620321
CID 175620321
N-[4-[2-(4-chlorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-2,6-difluoro-3-piperazin-1-ylbenzamide
CID 171407532
[4-[2-(4-bromophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]urea
CID 171407714
[4-[2-(4-methoxyphenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]urea
CID 171407757
(3S)-1-[(4-tert-butyl-1,3-thiazol-2-yl)carbamoyl]piperidine-3-carboxylic acid
CID 81118220
1-(1-hydroxy-2-methylpropan-2-yl)-3-[4-[(2S)-2-(4-methylphenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]urea
CID 175620286
(2S)-N-(4-tert-butyl-1,3-thiazol-2-yl)-1-(4-chlorophenyl)pyrrolidine-2-carboxamide
CID 88530997
N-[4-[(2R)-2-(4-fluorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-4-[2-(hydroxymethyl)piperazin-1-yl]benzamide
CID 171407873
N-[(R)-[4-[(2R)-2-(4-bromophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-hydroxymethyl]azetidine-1-carboxamide
CID 171753829
1-[4-[(2S)-2-(4-methylphenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-3-[1-(4-piperazin-1-ylphenyl)ethyl]urea
CID 175619604
4-N-methyl-1-N-(4-methyl-1,3-thiazol-2-yl)piperidine-1,4-dicarboxamide
CID 47194180

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(4-chlorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-3-hydroxypyrrolidine-1-carboxamide?
The IUPAC name of N-[4-[2-(4-chlorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-3-hydroxypyrrolidine-1-carboxamide (CID 171407717) is N-[4-[2-(4-chlorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-3-hydroxypyrrolidine-1-carboxamide.
What is the SMILES notation for N-[4-[2-(4-chlorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-3-hydroxypyrrolidine-1-carboxamide?
The canonical SMILES for N-[4-[2-(4-chlorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-3-hydroxypyrrolidine-1-carboxamide is C#CC(C)(c1ccc(Cl)cc1)c1csc(NC(=O)N2CCC(O)C2)n1.
What is the InChIKey of N-[4-[2-(4-chlorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-3-hydroxypyrrolidine-1-carboxamide?
The InChIKey is PRPYUMPBVVHFOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3O2S/c1-3-18(2,12-4-6-13(19)7-5-12)15-11-25-16(20-15)21-17(24)22-9-8-14(23)10-22/h1,4-7,11,14,23H,8-10H2,2H3,(H,20,21,24).
What are the key properties of N-[4-[2-(4-chlorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-3-hydroxypyrrolidine-1-carboxamide?
N-[4-[2-(4-chlorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-3-hydroxypyrrolidine-1-carboxamide has a molecular weight of 375.88 g/mol, XLogP of 3.33, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(4-chlorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-3-hydroxypyrrolidine-1-carboxamide is sourced from PubChem (CID 171407717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).