2-(4-hydroxy-4-methylazepan-1-yl)-1-(5-methylthiophen-2-yl)ethanone

C14H21NO2S — CID 107405341

IUPAC2-(4-hydroxy-4-methylazepan-1-yl)-1-(5-methylthiophen-2-yl)ethanone
SMILESCc1ccc(C(=O)CN2CCCC(C)(O)CC2)s1
InChIInChI=1S/C14H21NO2S/c1-11-4-5-13(18-11)12(16)10-15-8-3-6-14(2,17)7-9-15/h4-5,17H,3,6-10H2,1-2H3
InChIKeyGSLHHINVCAVZJJ-UHFFFAOYSA-N
MW267.39 g/mol
LogP2.48
Rot. Bonds3

About 2-(4-hydroxy-4-methylazepan-1-yl)-1-(5-methylthiophen-2-yl)ethanone

2-(4-hydroxy-4-methylazepan-1-yl)-1-(5-methylthiophen-2-yl)ethanone (PubChem CID 107405341) has the molecular formula C14H21NO2S and a molecular weight of 267.39 g/mol. Its IUPAC name is 2-(4-hydroxy-4-methylazepan-1-yl)-1-(5-methylthiophen-2-yl)ethanone.

Molecular Properties

Compound Name2-(4-hydroxy-4-methylazepan-1-yl)-1-(5-methylthiophen-2-yl)ethanone
PubChem CID107405341
Molecular FormulaC14H21NO2S
Molecular Weight267.39 g/mol
Exact Mass267.13
IUPAC Name2-(4-hydroxy-4-methylazepan-1-yl)-1-(5-methylthiophen-2-yl)ethanone
SMILESCc1ccc(C(=O)CN2CCCC(C)(O)CC2)s1
InChIInChI=1S/C14H21NO2S/c1-11-4-5-13(18-11)12(16)10-15-8-3-6-14(2,17)7-9-15/h4-5,17H,3,6-10H2,1-2H3
InChIKeyGSLHHINVCAVZJJ-UHFFFAOYSA-N
XLogP2.48
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.39
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4,4-diethylpiperidin-1-yl)-1-(5-methylthiophen-2-yl)ethanone
CID 55221827
2-(4-hydroxy-4-methylazepan-1-yl)-1-phenylethanone
CID 107405289
2-(4-methylpiperidin-1-yl)-1-(5-methylthiophen-2-yl)ethanone
CID 43228150
2-(4-hydroxy-4-methylazepan-1-yl)-1-(2,4,6-trimethylphenyl)ethanone
CID 107405306
1-(3,4-difluorophenyl)-2-(4-hydroxy-4-methylazepan-1-yl)ethanone
CID 107405385
2-(4-hydroxy-4-methylazepan-1-yl)-1-(2-methoxyphenyl)ethanone
CID 107405297
1-(5-methylthiophen-2-yl)-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethanone
CID 63153150
1-(2-ethoxyphenyl)-2-(4-hydroxy-4-methylazepan-1-yl)ethanone
CID 107405344
2-[1-[2-(5-methylthiophen-2-yl)-2-oxoethyl]piperidin-4-yl]acetamide
CID 54989569
(3-hydroxy-3-methylpyrrolidin-1-yl)-(5-methylthiophen-2-yl)methanone
CID 103726749
1-(2,3-dihydro-1-benzofuran-5-yl)-2-(4-hydroxy-4-methylazepan-1-yl)ethanone
CID 107405314
2-(1-methylcyclopropyl)-1-(5-methylthiophen-2-yl)ethanone
CID 131151079

Frequently Asked Questions

What is the IUPAC name of 2-(4-hydroxy-4-methylazepan-1-yl)-1-(5-methylthiophen-2-yl)ethanone?
The IUPAC name of 2-(4-hydroxy-4-methylazepan-1-yl)-1-(5-methylthiophen-2-yl)ethanone (CID 107405341) is 2-(4-hydroxy-4-methylazepan-1-yl)-1-(5-methylthiophen-2-yl)ethanone.
What is the SMILES notation for 2-(4-hydroxy-4-methylazepan-1-yl)-1-(5-methylthiophen-2-yl)ethanone?
The canonical SMILES for 2-(4-hydroxy-4-methylazepan-1-yl)-1-(5-methylthiophen-2-yl)ethanone is Cc1ccc(C(=O)CN2CCCC(C)(O)CC2)s1.
What is the InChIKey of 2-(4-hydroxy-4-methylazepan-1-yl)-1-(5-methylthiophen-2-yl)ethanone?
The InChIKey is GSLHHINVCAVZJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2S/c1-11-4-5-13(18-11)12(16)10-15-8-3-6-14(2,17)7-9-15/h4-5,17H,3,6-10H2,1-2H3.
What are the key properties of 2-(4-hydroxy-4-methylazepan-1-yl)-1-(5-methylthiophen-2-yl)ethanone?
2-(4-hydroxy-4-methylazepan-1-yl)-1-(5-methylthiophen-2-yl)ethanone has a molecular weight of 267.39 g/mol, XLogP of 2.48, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hydroxy-4-methylazepan-1-yl)-1-(5-methylthiophen-2-yl)ethanone is sourced from PubChem (CID 107405341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).