N-[3-(4-chlorophenyl)-1,2-thiazol-5-yl]-3-methyl-N-prop-2-ynylbutanamide

C17H17ClN2OS — CID 134087110

IUPACN-[3-(4-chlorophenyl)-1,2-thiazol-5-yl]-3-methyl-N-prop-2-ynylbutanamide
SMILESC#CCN(C(=O)CC(C)C)c1cc(-c2ccc(Cl)cc2)ns1
InChIInChI=1S/C17H17ClN2OS/c1-4-9-20(16(21)10-12(2)3)17-11-15(19-22-17)13-5-7-14(18)8-6-13/h1,5-8,11-12H,9-10H2,2-3H3
InChIKeyGJBBAAKIBWCRLU-UHFFFAOYSA-N
MW332.86 g/mol
LogP4.48
Rot. Bonds5

About N-[3-(4-chlorophenyl)-1,2-thiazol-5-yl]-3-methyl-N-prop-2-ynylbutanamide

N-[3-(4-chlorophenyl)-1,2-thiazol-5-yl]-3-methyl-N-prop-2-ynylbutanamide (PubChem CID 134087110) has the molecular formula C17H17ClN2OS and a molecular weight of 332.86 g/mol. Its IUPAC name is N-[3-(4-chlorophenyl)-1,2-thiazol-5-yl]-3-methyl-N-prop-2-ynylbutanamide.

Molecular Properties

Compound NameN-[3-(4-chlorophenyl)-1,2-thiazol-5-yl]-3-methyl-N-prop-2-ynylbutanamide
PubChem CID134087110
Molecular FormulaC17H17ClN2OS
Molecular Weight332.86 g/mol
Exact Mass332.08
IUPAC NameN-[3-(4-chlorophenyl)-1,2-thiazol-5-yl]-3-methyl-N-prop-2-ynylbutanamide
SMILESC#CCN(C(=O)CC(C)C)c1cc(-c2ccc(Cl)cc2)ns1
InChIInChI=1S/C17H17ClN2OS/c1-4-9-20(16(21)10-12(2)3)17-11-15(19-22-17)13-5-7-14(18)8-6-13/h1,5-8,11-12H,9-10H2,2-3H3
InChIKeyGJBBAAKIBWCRLU-UHFFFAOYSA-N
XLogP4.48
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.86
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[3-(4-chlorophenyl)-1,2-thiazol-5-yl]-3-methyl-N-prop-2-ynylbutanamide 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 N-[3-(4-chlorophenyl)-1,2-thiazol-5-yl]-3-methyl-N-prop-2-ynylbutanamide?
The IUPAC name of N-[3-(4-chlorophenyl)-1,2-thiazol-5-yl]-3-methyl-N-prop-2-ynylbutanamide (CID 134087110) is N-[3-(4-chlorophenyl)-1,2-thiazol-5-yl]-3-methyl-N-prop-2-ynylbutanamide.
What is the SMILES notation for N-[3-(4-chlorophenyl)-1,2-thiazol-5-yl]-3-methyl-N-prop-2-ynylbutanamide?
The canonical SMILES for N-[3-(4-chlorophenyl)-1,2-thiazol-5-yl]-3-methyl-N-prop-2-ynylbutanamide is C#CCN(C(=O)CC(C)C)c1cc(-c2ccc(Cl)cc2)ns1.
What is the InChIKey of N-[3-(4-chlorophenyl)-1,2-thiazol-5-yl]-3-methyl-N-prop-2-ynylbutanamide?
The InChIKey is GJBBAAKIBWCRLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2OS/c1-4-9-20(16(21)10-12(2)3)17-11-15(19-22-17)13-5-7-14(18)8-6-13/h1,5-8,11-12H,9-10H2,2-3H3.
What are the key properties of N-[3-(4-chlorophenyl)-1,2-thiazol-5-yl]-3-methyl-N-prop-2-ynylbutanamide?
N-[3-(4-chlorophenyl)-1,2-thiazol-5-yl]-3-methyl-N-prop-2-ynylbutanamide has a molecular weight of 332.86 g/mol, XLogP of 4.48, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-chlorophenyl)-1,2-thiazol-5-yl]-3-methyl-N-prop-2-ynylbutanamide is sourced from PubChem (CID 134087110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).