1-(azepan-2-yl)-2-(2-methyl-1,3-thiazol-4-yl)ethanone

C12H18N2OS — CID 116582673

IUPAC1-(azepan-2-yl)-2-(2-methyl-1,3-thiazol-4-yl)ethanone
SMILESCc1nc(CC(=O)C2CCCCCN2)cs1
InChIInChI=1S/C12H18N2OS/c1-9-14-10(8-16-9)7-12(15)11-5-3-2-4-6-13-11/h8,11,13H,2-7H2,1H3
InChIKeyMJHUCDYWRSQQLK-UHFFFAOYSA-N
MW238.36 g/mol
LogP2.10
Rot. Bonds3

About 1-(azepan-2-yl)-2-(2-methyl-1,3-thiazol-4-yl)ethanone

1-(azepan-2-yl)-2-(2-methyl-1,3-thiazol-4-yl)ethanone (PubChem CID 116582673) has the molecular formula C12H18N2OS and a molecular weight of 238.36 g/mol. Its IUPAC name is 1-(azepan-2-yl)-2-(2-methyl-1,3-thiazol-4-yl)ethanone.

Molecular Properties

Compound Name1-(azepan-2-yl)-2-(2-methyl-1,3-thiazol-4-yl)ethanone
PubChem CID116582673
Molecular FormulaC12H18N2OS
Molecular Weight238.36 g/mol
Exact Mass238.11
IUPAC Name1-(azepan-2-yl)-2-(2-methyl-1,3-thiazol-4-yl)ethanone
SMILESCc1nc(CC(=O)C2CCCCCN2)cs1
InChIInChI=1S/C12H18N2OS/c1-9-14-10(8-16-9)7-12(15)11-5-3-2-4-6-13-11/h8,11,13H,2-7H2,1H3
InChIKeyMJHUCDYWRSQQLK-UHFFFAOYSA-N
XLogP2.10
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.36
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidine-2-carboxamide
CID 61285801
1-cyclooctyl-2-(2-methyl-1,3-thiazol-4-yl)ethanone
CID 80602505
1-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl)-2-(2-methyl-1,3-thiazol-4-yl)ethanone
CID 116586079
1-(4-methylpyrrolidin-3-yl)-2-(2-methyl-1,3-thiazol-4-yl)ethanone
CID 116572640
1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-2-(2-methyl-1,3-thiazol-4-yl)ethanone
CID 112680639
1-(azepan-2-yl)-2-(1-methyltriazol-4-yl)ethanone
CID 107062173
N-(2-hydroxycycloheptyl)-2-(2-methyl-1,3-thiazol-4-yl)acetamide
CID 113394918
1-(azepan-2-yl)-2-(2,4,6-trimethylphenyl)ethanone
CID 116582657
4-(cyclohexylmethyl)-2-methyl-1,3-thiazole
CID 174858890
1-piperidin-2-yl-2-(1,3-thiazol-2-yl)ethanone
CID 116547771
N-cyclohexyl-N-(2-hydroxyethyl)-2-(2-methyl-1,3-thiazol-4-yl)acetamide
CID 54942911
2-(2-methyl-1,3-thiazol-4-yl)-1-(3-oxabicyclo[3.1.0]hexan-6-yl)ethanone
CID 130965050

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-2-yl)-2-(2-methyl-1,3-thiazol-4-yl)ethanone?
The IUPAC name of 1-(azepan-2-yl)-2-(2-methyl-1,3-thiazol-4-yl)ethanone (CID 116582673) is 1-(azepan-2-yl)-2-(2-methyl-1,3-thiazol-4-yl)ethanone.
What is the SMILES notation for 1-(azepan-2-yl)-2-(2-methyl-1,3-thiazol-4-yl)ethanone?
The canonical SMILES for 1-(azepan-2-yl)-2-(2-methyl-1,3-thiazol-4-yl)ethanone is Cc1nc(CC(=O)C2CCCCCN2)cs1.
What is the InChIKey of 1-(azepan-2-yl)-2-(2-methyl-1,3-thiazol-4-yl)ethanone?
The InChIKey is MJHUCDYWRSQQLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2OS/c1-9-14-10(8-16-9)7-12(15)11-5-3-2-4-6-13-11/h8,11,13H,2-7H2,1H3.
What are the key properties of 1-(azepan-2-yl)-2-(2-methyl-1,3-thiazol-4-yl)ethanone?
1-(azepan-2-yl)-2-(2-methyl-1,3-thiazol-4-yl)ethanone has a molecular weight of 238.36 g/mol, XLogP of 2.10, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-2-yl)-2-(2-methyl-1,3-thiazol-4-yl)ethanone is sourced from PubChem (CID 116582673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).