N-butyl-2-(3-chlorophenyl)-N-ethyl-4-methyl-1,3-thiazole-5-carboxamide

C17H21ClN2OS — CID 134015239

IUPACN-butyl-2-(3-chlorophenyl)-N-ethyl-4-methyl-1,3-thiazole-5-carboxamide
SMILESCCCCN(CC)C(=O)c1sc(-c2cccc(Cl)c2)nc1C
InChIInChI=1S/C17H21ClN2OS/c1-4-6-10-20(5-2)17(21)15-12(3)19-16(22-15)13-8-7-9-14(18)11-13/h7-9,11H,4-6,10H2,1-3H3
InChIKeyIHNZLEIFUJLBFM-UHFFFAOYSA-N
MW336.89 g/mol
LogP5.03
Rot. Bonds6

About N-butyl-2-(3-chlorophenyl)-N-ethyl-4-methyl-1,3-thiazole-5-carboxamide

N-butyl-2-(3-chlorophenyl)-N-ethyl-4-methyl-1,3-thiazole-5-carboxamide (PubChem CID 134015239) has the molecular formula C17H21ClN2OS and a molecular weight of 336.89 g/mol. Its IUPAC name is N-butyl-2-(3-chlorophenyl)-N-ethyl-4-methyl-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-butyl-2-(3-chlorophenyl)-N-ethyl-4-methyl-1,3-thiazole-5-carboxamide
PubChem CID134015239
Molecular FormulaC17H21ClN2OS
Molecular Weight336.89 g/mol
Exact Mass336.11
IUPAC NameN-butyl-2-(3-chlorophenyl)-N-ethyl-4-methyl-1,3-thiazole-5-carboxamide
SMILESCCCCN(CC)C(=O)c1sc(-c2cccc(Cl)c2)nc1C
InChIInChI=1S/C17H21ClN2OS/c1-4-6-10-20(5-2)17(21)15-12(3)19-16(22-15)13-8-7-9-14(18)11-13/h7-9,11H,4-6,10H2,1-3H3
InChIKeyIHNZLEIFUJLBFM-UHFFFAOYSA-N
XLogP5.03
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.89
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-butyl-2-(3-chlorophenyl)-N-ethyl-4-methyl-1,3-thiazole-5-carboxamide?
The IUPAC name of N-butyl-2-(3-chlorophenyl)-N-ethyl-4-methyl-1,3-thiazole-5-carboxamide (CID 134015239) is N-butyl-2-(3-chlorophenyl)-N-ethyl-4-methyl-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-butyl-2-(3-chlorophenyl)-N-ethyl-4-methyl-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-butyl-2-(3-chlorophenyl)-N-ethyl-4-methyl-1,3-thiazole-5-carboxamide is CCCCN(CC)C(=O)c1sc(-c2cccc(Cl)c2)nc1C.
What is the InChIKey of N-butyl-2-(3-chlorophenyl)-N-ethyl-4-methyl-1,3-thiazole-5-carboxamide?
The InChIKey is IHNZLEIFUJLBFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN2OS/c1-4-6-10-20(5-2)17(21)15-12(3)19-16(22-15)13-8-7-9-14(18)11-13/h7-9,11H,4-6,10H2,1-3H3.
What are the key properties of N-butyl-2-(3-chlorophenyl)-N-ethyl-4-methyl-1,3-thiazole-5-carboxamide?
N-butyl-2-(3-chlorophenyl)-N-ethyl-4-methyl-1,3-thiazole-5-carboxamide has a molecular weight of 336.89 g/mol, XLogP of 5.03, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-(3-chlorophenyl)-N-ethyl-4-methyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 134015239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).