1-[1-(2-methyl-1,3-thiazole-4-carbonyl)azepan-2-yl]propan-2-one

C14H20N2O2S — CID 79553449

IUPAC1-[1-(2-methyl-1,3-thiazole-4-carbonyl)azepan-2-yl]propan-2-one
SMILESCC(=O)CC1CCCCCN1C(=O)c1csc(C)n1
InChIInChI=1S/C14H20N2O2S/c1-10(17)8-12-6-4-3-5-7-16(12)14(18)13-9-19-11(2)15-13/h9,12H,3-8H2,1-2H3
InChIKeyOTAWZBUDBZQUMA-UHFFFAOYSA-N
MW280.39 g/mol
LogP2.82
Rot. Bonds3

About 1-[1-(2-methyl-1,3-thiazole-4-carbonyl)azepan-2-yl]propan-2-one

1-[1-(2-methyl-1,3-thiazole-4-carbonyl)azepan-2-yl]propan-2-one (PubChem CID 79553449) has the molecular formula C14H20N2O2S and a molecular weight of 280.39 g/mol. Its IUPAC name is 1-[1-(2-methyl-1,3-thiazole-4-carbonyl)azepan-2-yl]propan-2-one.

Molecular Properties

Compound Name1-[1-(2-methyl-1,3-thiazole-4-carbonyl)azepan-2-yl]propan-2-one
PubChem CID79553449
Molecular FormulaC14H20N2O2S
Molecular Weight280.39 g/mol
Exact Mass280.12
IUPAC Name1-[1-(2-methyl-1,3-thiazole-4-carbonyl)azepan-2-yl]propan-2-one
SMILESCC(=O)CC1CCCCCN1C(=O)c1csc(C)n1
InChIInChI=1S/C14H20N2O2S/c1-10(17)8-12-6-4-3-5-7-16(12)14(18)13-9-19-11(2)15-13/h9,12H,3-8H2,1-2H3
InChIKeyOTAWZBUDBZQUMA-UHFFFAOYSA-N
XLogP2.82
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.39
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[1-(2-methyl-1,3-thiazole-4-carbonyl)piperidin-2-yl]propanoic acid
CID 65199299
1-[1-(1,3-thiazole-4-carbonyl)piperidin-2-yl]propan-2-one
CID 79549025
[(2R)-2-[(4-methylpyrazol-1-yl)methyl]piperidin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone
CID 95603369
(2-methyl-1,3-thiazol-4-yl)-[2-(2-thiophen-2-ylethyl)piperidin-1-yl]methanone
CID 70724327
[2-[(4-methoxyphenyl)methyl]pyrrolidin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone
CID 56820329
1-[1-(1,3-thiazole-4-carbonyl)pyrrolidin-2-yl]propan-2-one
CID 79541640
(2-methyl-1,3-thiazol-4-yl)-(2-pyrrolidin-2-ylpiperidin-1-yl)methanone
CID 65198464
[(2R)-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone
CID 95328917
[(2S)-2-[(2S)-1-ethylpyrrolidin-2-yl]pyrrolidin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone
CID 95295711
1-[1-(1,3-dimethylpyrazole-4-carbonyl)azepan-2-yl]propan-2-one
CID 102801589
[2-(1-aminoethyl)-1,3-thiazol-4-yl]-(2-ethylazepan-1-yl)methanone
CID 104689698
1-[1-(3,6-dimethylpyridazine-4-carbonyl)azepan-2-yl]propan-2-one
CID 104670553

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-methyl-1,3-thiazole-4-carbonyl)azepan-2-yl]propan-2-one?
The IUPAC name of 1-[1-(2-methyl-1,3-thiazole-4-carbonyl)azepan-2-yl]propan-2-one (CID 79553449) is 1-[1-(2-methyl-1,3-thiazole-4-carbonyl)azepan-2-yl]propan-2-one.
What is the SMILES notation for 1-[1-(2-methyl-1,3-thiazole-4-carbonyl)azepan-2-yl]propan-2-one?
The canonical SMILES for 1-[1-(2-methyl-1,3-thiazole-4-carbonyl)azepan-2-yl]propan-2-one is CC(=O)CC1CCCCCN1C(=O)c1csc(C)n1.
What is the InChIKey of 1-[1-(2-methyl-1,3-thiazole-4-carbonyl)azepan-2-yl]propan-2-one?
The InChIKey is OTAWZBUDBZQUMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2S/c1-10(17)8-12-6-4-3-5-7-16(12)14(18)13-9-19-11(2)15-13/h9,12H,3-8H2,1-2H3.
What are the key properties of 1-[1-(2-methyl-1,3-thiazole-4-carbonyl)azepan-2-yl]propan-2-one?
1-[1-(2-methyl-1,3-thiazole-4-carbonyl)azepan-2-yl]propan-2-one has a molecular weight of 280.39 g/mol, XLogP of 2.82, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-methyl-1,3-thiazole-4-carbonyl)azepan-2-yl]propan-2-one is sourced from PubChem (CID 79553449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).