2-(azepan-1-yl)-2-methyl-1-(5-methylthiophen-3-yl)propan-1-one

C15H23NOS — CID 79050745

IUPAC2-(azepan-1-yl)-2-methyl-1-(5-methylthiophen-3-yl)propan-1-one
SMILESCc1cc(C(=O)C(C)(C)N2CCCCCC2)cs1
InChIInChI=1S/C15H23NOS/c1-12-10-13(11-18-12)14(17)15(2,3)16-8-6-4-5-7-9-16/h10-11H,4-9H2,1-3H3
InChIKeyKXMLKWZODRWGBD-UHFFFAOYSA-N
MW265.42 g/mol
LogP3.89
Rot. Bonds3

About 2-(azepan-1-yl)-2-methyl-1-(5-methylthiophen-3-yl)propan-1-one

2-(azepan-1-yl)-2-methyl-1-(5-methylthiophen-3-yl)propan-1-one (PubChem CID 79050745) has the molecular formula C15H23NOS and a molecular weight of 265.42 g/mol. Its IUPAC name is 2-(azepan-1-yl)-2-methyl-1-(5-methylthiophen-3-yl)propan-1-one.

Molecular Properties

Compound Name2-(azepan-1-yl)-2-methyl-1-(5-methylthiophen-3-yl)propan-1-one
PubChem CID79050745
Molecular FormulaC15H23NOS
Molecular Weight265.42 g/mol
Exact Mass265.15
IUPAC Name2-(azepan-1-yl)-2-methyl-1-(5-methylthiophen-3-yl)propan-1-one
SMILESCc1cc(C(=O)C(C)(C)N2CCCCCC2)cs1
InChIInChI=1S/C15H23NOS/c1-12-10-13(11-18-12)14(17)15(2,3)16-8-6-4-5-7-9-16/h10-11H,4-9H2,1-3H3
InChIKeyKXMLKWZODRWGBD-UHFFFAOYSA-N
XLogP3.89
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.42
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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2-methyl-1-(5-methylthiophen-3-yl)-2-piperidin-1-ylpropan-1-ol
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2-methyl-1-(2-methylthiophen-3-yl)-2-pyrrolidin-1-ylpropan-1-one
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(1-aminocyclopentyl)-(5-methylthiophen-3-yl)methanone
CID 116558927
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2-methyl-2-piperidin-1-yl-1-[4-(sulfanylmethyl)phenyl]propan-1-one
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1-(4-bromothiophen-3-yl)-2-methyl-2-piperidin-1-ylpropan-1-one
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tert-butyl 5-methylthiophene-3-carboxylate
CID 101043264

Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-yl)-2-methyl-1-(5-methylthiophen-3-yl)propan-1-one?
The IUPAC name of 2-(azepan-1-yl)-2-methyl-1-(5-methylthiophen-3-yl)propan-1-one (CID 79050745) is 2-(azepan-1-yl)-2-methyl-1-(5-methylthiophen-3-yl)propan-1-one.
What is the SMILES notation for 2-(azepan-1-yl)-2-methyl-1-(5-methylthiophen-3-yl)propan-1-one?
The canonical SMILES for 2-(azepan-1-yl)-2-methyl-1-(5-methylthiophen-3-yl)propan-1-one is Cc1cc(C(=O)C(C)(C)N2CCCCCC2)cs1.
What is the InChIKey of 2-(azepan-1-yl)-2-methyl-1-(5-methylthiophen-3-yl)propan-1-one?
The InChIKey is KXMLKWZODRWGBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NOS/c1-12-10-13(11-18-12)14(17)15(2,3)16-8-6-4-5-7-9-16/h10-11H,4-9H2,1-3H3.
What are the key properties of 2-(azepan-1-yl)-2-methyl-1-(5-methylthiophen-3-yl)propan-1-one?
2-(azepan-1-yl)-2-methyl-1-(5-methylthiophen-3-yl)propan-1-one has a molecular weight of 265.42 g/mol, XLogP of 3.89, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-yl)-2-methyl-1-(5-methylthiophen-3-yl)propan-1-one is sourced from PubChem (CID 79050745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).