1-[2-(azepan-1-ylmethyl)-4-ethyl-1,3-thiazol-5-yl]ethanone

C14H22N2OS — CID 82430866

IUPAC1-[2-(azepan-1-ylmethyl)-4-ethyl-1,3-thiazol-5-yl]ethanone
SMILESCCc1nc(CN2CCCCCC2)sc1C(C)=O
InChIInChI=1S/C14H22N2OS/c1-3-12-14(11(2)17)18-13(15-12)10-16-8-6-4-5-7-9-16/h3-10H2,1-2H3
InChIKeyPKMUUUDFEDXLMW-UHFFFAOYSA-N
MW266.41 g/mol
LogP3.28
Rot. Bonds4

About 1-[2-(azepan-1-ylmethyl)-4-ethyl-1,3-thiazol-5-yl]ethanone

1-[2-(azepan-1-ylmethyl)-4-ethyl-1,3-thiazol-5-yl]ethanone (PubChem CID 82430866) has the molecular formula C14H22N2OS and a molecular weight of 266.41 g/mol. Its IUPAC name is 1-[2-(azepan-1-ylmethyl)-4-ethyl-1,3-thiazol-5-yl]ethanone.

Molecular Properties

Compound Name1-[2-(azepan-1-ylmethyl)-4-ethyl-1,3-thiazol-5-yl]ethanone
PubChem CID82430866
Molecular FormulaC14H22N2OS
Molecular Weight266.41 g/mol
Exact Mass266.15
IUPAC Name1-[2-(azepan-1-ylmethyl)-4-ethyl-1,3-thiazol-5-yl]ethanone
SMILESCCc1nc(CN2CCCCCC2)sc1C(C)=O
InChIInChI=1S/C14H22N2OS/c1-3-12-14(11(2)17)18-13(15-12)10-16-8-6-4-5-7-9-16/h3-10H2,1-2H3
InChIKeyPKMUUUDFEDXLMW-UHFFFAOYSA-N
XLogP3.28
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.41
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(azepan-1-ylmethyl)-4-butyl-1,3-thiazole-5-carboxylic acid
CID 82227287
4-ethyl-2-(morpholin-4-ylmethyl)-1,3-thiazole-5-carboxylic acid
CID 82227254
4-ethyl-2-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazole-5-carbohydrazide
CID 82430612
[4-methyl-2-(piperidin-1-ylmethyl)-1,3-thiazol-5-yl]-pyrrolidin-1-ylmethanone
CID 110387320
1-[4-[4-methyl-2-(piperidin-1-ylmethyl)-1,3-thiazole-5-carbonyl]piperazin-1-yl]ethanone
CID 110387336
1-[2-(4-aminobutyl)-4-ethyl-1,3-thiazol-5-yl]ethanone
CID 167544356
4-ethyl-2-[(4-ethylpiperazin-1-yl)methyl]-1,3-thiazole-5-carbothioamide
CID 82430618
1-[4-[4-methyl-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carbonyl]piperazin-1-yl]ethanone
CID 110387071
2-[(4-ethylpiperazin-1-yl)methyl]-4-propyl-1,3-thiazole-5-carboxylic acid
CID 82227270
2-[2-(azepan-1-yl)ethyl]-4-ethyl-1,3-thiazole-5-carbothioamide
CID 82430835
N-(4-ethylphenyl)-4-methyl-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide
CID 110387139
2-[(4-carboxypiperidin-1-yl)methyl]-4-propyl-1,3-thiazole-5-carboxylic acid
CID 94970835

Frequently Asked Questions

What is the IUPAC name of 1-[2-(azepan-1-ylmethyl)-4-ethyl-1,3-thiazol-5-yl]ethanone?
The IUPAC name of 1-[2-(azepan-1-ylmethyl)-4-ethyl-1,3-thiazol-5-yl]ethanone (CID 82430866) is 1-[2-(azepan-1-ylmethyl)-4-ethyl-1,3-thiazol-5-yl]ethanone.
What is the SMILES notation for 1-[2-(azepan-1-ylmethyl)-4-ethyl-1,3-thiazol-5-yl]ethanone?
The canonical SMILES for 1-[2-(azepan-1-ylmethyl)-4-ethyl-1,3-thiazol-5-yl]ethanone is CCc1nc(CN2CCCCCC2)sc1C(C)=O.
What is the InChIKey of 1-[2-(azepan-1-ylmethyl)-4-ethyl-1,3-thiazol-5-yl]ethanone?
The InChIKey is PKMUUUDFEDXLMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2OS/c1-3-12-14(11(2)17)18-13(15-12)10-16-8-6-4-5-7-9-16/h3-10H2,1-2H3.
What are the key properties of 1-[2-(azepan-1-ylmethyl)-4-ethyl-1,3-thiazol-5-yl]ethanone?
1-[2-(azepan-1-ylmethyl)-4-ethyl-1,3-thiazol-5-yl]ethanone has a molecular weight of 266.41 g/mol, XLogP of 3.28, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(azepan-1-ylmethyl)-4-ethyl-1,3-thiazol-5-yl]ethanone is sourced from PubChem (CID 82430866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).