N-[1-(3-chlorophenyl)ethyl]-2-ethynyl-1,3-thiazole-4-carboxamide

C14H11ClN2OS — CID 171401030

IUPACN-[1-(3-chlorophenyl)ethyl]-2-ethynyl-1,3-thiazole-4-carboxamide
SMILESC#Cc1nc(C(=O)NC(C)c2cccc(Cl)c2)cs1
InChIInChI=1S/C14H11ClN2OS/c1-3-13-17-12(8-19-13)14(18)16-9(2)10-5-4-6-11(15)7-10/h1,4-9H,2H3,(H,16,18)
InChIKeyHIADKCQLHBVDKF-UHFFFAOYSA-N
MW290.78 g/mol
LogP3.27
Rot. Bonds3

About N-[1-(3-chlorophenyl)ethyl]-2-ethynyl-1,3-thiazole-4-carboxamide

N-[1-(3-chlorophenyl)ethyl]-2-ethynyl-1,3-thiazole-4-carboxamide (PubChem CID 171401030) has the molecular formula C14H11ClN2OS and a molecular weight of 290.78 g/mol. Its IUPAC name is N-[1-(3-chlorophenyl)ethyl]-2-ethynyl-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[1-(3-chlorophenyl)ethyl]-2-ethynyl-1,3-thiazole-4-carboxamide
PubChem CID171401030
Molecular FormulaC14H11ClN2OS
Molecular Weight290.78 g/mol
Exact Mass290.03
IUPAC NameN-[1-(3-chlorophenyl)ethyl]-2-ethynyl-1,3-thiazole-4-carboxamide
SMILESC#Cc1nc(C(=O)NC(C)c2cccc(Cl)c2)cs1
InChIInChI=1S/C14H11ClN2OS/c1-3-13-17-12(8-19-13)14(18)16-9(2)10-5-4-6-11(15)7-10/h1,4-9H,2H3,(H,16,18)
InChIKeyHIADKCQLHBVDKF-UHFFFAOYSA-N
XLogP3.27
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.78
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2-aminoethyl)-N-[(1S)-1-(3-chlorophenyl)ethyl]-1,3-thiazole-4-carboxamide
CID 81371818
N-[(1R)-1-(3-chlorophenyl)ethyl]pyridine-2-carboxamide
CID 26907996
N-[(1S)-1-(3-chlorophenyl)ethyl]pyridine-2-carboxamide
CID 26907997
N-[(1S)-1-(3-chlorophenyl)ethyl]thiophene-2-carboxamide
CID 26908057
N-[1-(3-chlorophenyl)ethyl]-2-(2-methyl-1,3-thiazol-4-yl)acetamide
CID 47097501
2-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-N-(1-phenylethyl)-1,3-thiazole-4-carboxamide
CID 46043725
2-[(4-chlorobenzoyl)amino]-N-(1-phenylethyl)-1,3-thiazole-4-carboxamide
CID 16915079
N-[1-(3-chlorophenyl)ethyl]-6-oxo-2-phenyl-1H-pyrimidine-4-carboxamide
CID 136982731
2-chloro-N-[1-(3-chlorophenyl)ethyl]acetamide
CID 3764710
2-[(2,5-dichlorophenoxy)methyl]-N-[(1S)-1-phenylethyl]-1,3-thiazole-4-carboxamide
CID 93158742
1-[1-(3-chlorophenyl)ethyl]-3-methylurea
CID 47127326
N-[1-(3-chlorophenyl)ethyl]-3,3-dimethylbutanamide
CID 78773548

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-chlorophenyl)ethyl]-2-ethynyl-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[1-(3-chlorophenyl)ethyl]-2-ethynyl-1,3-thiazole-4-carboxamide (CID 171401030) is N-[1-(3-chlorophenyl)ethyl]-2-ethynyl-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[1-(3-chlorophenyl)ethyl]-2-ethynyl-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[1-(3-chlorophenyl)ethyl]-2-ethynyl-1,3-thiazole-4-carboxamide is C#Cc1nc(C(=O)NC(C)c2cccc(Cl)c2)cs1.
What is the InChIKey of N-[1-(3-chlorophenyl)ethyl]-2-ethynyl-1,3-thiazole-4-carboxamide?
The InChIKey is HIADKCQLHBVDKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClN2OS/c1-3-13-17-12(8-19-13)14(18)16-9(2)10-5-4-6-11(15)7-10/h1,4-9H,2H3,(H,16,18).
What are the key properties of N-[1-(3-chlorophenyl)ethyl]-2-ethynyl-1,3-thiazole-4-carboxamide?
N-[1-(3-chlorophenyl)ethyl]-2-ethynyl-1,3-thiazole-4-carboxamide has a molecular weight of 290.78 g/mol, XLogP of 3.27, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-chlorophenyl)ethyl]-2-ethynyl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 171401030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).