1-[2-(benzylamino)-4-methyl-1,3-thiazol-5-yl]ethanone

C13H14N2OS — CID 963386

IUPAC1-[2-(benzylamino)-4-methyl-1,3-thiazol-5-yl]ethanone
SMILESCC(=O)c1sc(NCc2ccccc2)nc1C
InChIInChI=1S/C13H14N2OS/c1-9-12(10(2)16)17-13(15-9)14-8-11-6-4-3-5-7-11/h3-7H,8H2,1-2H3,(H,14,15)
InChIKeyZJVAJRNXMMMGQK-UHFFFAOYSA-N
MW246.34 g/mol
LogP3.27
Rot. Bonds4

About 1-[2-(benzylamino)-4-methyl-1,3-thiazol-5-yl]ethanone

1-[2-(benzylamino)-4-methyl-1,3-thiazol-5-yl]ethanone (PubChem CID 963386) has the molecular formula C13H14N2OS and a molecular weight of 246.34 g/mol. Its IUPAC name is 1-[2-(benzylamino)-4-methyl-1,3-thiazol-5-yl]ethanone.

Molecular Properties

Compound Name1-[2-(benzylamino)-4-methyl-1,3-thiazol-5-yl]ethanone
PubChem CID963386
Molecular FormulaC13H14N2OS
Molecular Weight246.34 g/mol
Exact Mass246.08
IUPAC Name1-[2-(benzylamino)-4-methyl-1,3-thiazol-5-yl]ethanone
SMILESCC(=O)c1sc(NCc2ccccc2)nc1C
InChIInChI=1S/C13H14N2OS/c1-9-12(10(2)16)17-13(15-9)14-8-11-6-4-3-5-7-11/h3-7H,8H2,1-2H3,(H,14,15)
InChIKeyZJVAJRNXMMMGQK-UHFFFAOYSA-N
XLogP3.27
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.34
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-Phenylamino-4-methyl-5-acetylthiazole
CID 735838
4-Methyl-2-((2-methylbenzyl) amino)-1,3-thiazole-5-carboxylic acid
CID 80570506
LY2087101
CID 11964458
4-Methyl-2-[(2-phenylethyl)amino]-1,3-thiazole-5-carboxylic acid
CID 4961858
4-methyl-2-[(methylcarbamoyl)amino]-N-(2,4,6-trimethylphenyl)-1,3-thiazole-5-carboxamide
CID 21911406
2-[(butylcarbamoyl)amino]-4-methyl-N-(2,4,6-trimethylphenyl)-1,3-thiazole-5-carboxamide
CID 21985432
1-[4-Methyl-2-(Naphthalen-2-Ylamino)-1,3-Thiazol-5-Yl]ethanone
CID 118732495
2-amino-4-methyl-N-(4-methylphenyl)-1,3-thiazole-5-carboxamide
CID 939967
(2-Anilino-4-methyl-1,3-thiazol-5-yl)-phenylmethanone
CID 2814150
N-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-4-tert-butylbenzamide
CID 733782
N-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-4-chlorobenzamide
CID 733870
N-(4,5-dimethyl-1,3-thiazol-2-yl)benzamide
CID 809483

Frequently Asked Questions

What is the IUPAC name of 1-[2-(benzylamino)-4-methyl-1,3-thiazol-5-yl]ethanone?
The IUPAC name of 1-[2-(benzylamino)-4-methyl-1,3-thiazol-5-yl]ethanone (CID 963386) is 1-[2-(benzylamino)-4-methyl-1,3-thiazol-5-yl]ethanone.
What is the SMILES notation for 1-[2-(benzylamino)-4-methyl-1,3-thiazol-5-yl]ethanone?
The canonical SMILES for 1-[2-(benzylamino)-4-methyl-1,3-thiazol-5-yl]ethanone is CC(=O)c1sc(NCc2ccccc2)nc1C.
What is the InChIKey of 1-[2-(benzylamino)-4-methyl-1,3-thiazol-5-yl]ethanone?
The InChIKey is ZJVAJRNXMMMGQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2OS/c1-9-12(10(2)16)17-13(15-9)14-8-11-6-4-3-5-7-11/h3-7H,8H2,1-2H3,(H,14,15).
What are the key properties of 1-[2-(benzylamino)-4-methyl-1,3-thiazol-5-yl]ethanone?
1-[2-(benzylamino)-4-methyl-1,3-thiazol-5-yl]ethanone has a molecular weight of 246.34 g/mol, XLogP of 3.27, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(benzylamino)-4-methyl-1,3-thiazol-5-yl]ethanone is sourced from PubChem (CID 963386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).