1-[3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]-2-(4-methoxyphenyl)ethanone

C17H26N2O2S — CID 90568151

IUPAC1-[3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]-2-(4-methoxyphenyl)ethanone
SMILESCOc1ccc(CC(=O)N2CCCSCC2CN(C)C)cc1
InChIInChI=1S/C17H26N2O2S/c1-18(2)12-15-13-22-10-4-9-19(15)17(20)11-14-5-7-16(21-3)8-6-14/h5-8,15H,4,9-13H2,1-3H3
InChIKeyWXLOVQVOKUVFEE-UHFFFAOYSA-N
MW322.47 g/mol
LogP2.13
Rot. Bonds5

About 1-[3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]-2-(4-methoxyphenyl)ethanone

1-[3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]-2-(4-methoxyphenyl)ethanone (PubChem CID 90568151) has the molecular formula C17H26N2O2S and a molecular weight of 322.47 g/mol. Its IUPAC name is 1-[3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]-2-(4-methoxyphenyl)ethanone.

Molecular Properties

Compound Name1-[3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]-2-(4-methoxyphenyl)ethanone
PubChem CID90568151
Molecular FormulaC17H26N2O2S
Molecular Weight322.47 g/mol
Exact Mass322.17
IUPAC Name1-[3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]-2-(4-methoxyphenyl)ethanone
SMILESCOc1ccc(CC(=O)N2CCCSCC2CN(C)C)cc1
InChIInChI=1S/C17H26N2O2S/c1-18(2)12-15-13-22-10-4-9-19(15)17(20)11-14-5-7-16(21-3)8-6-14/h5-8,15H,4,9-13H2,1-3H3
InChIKeyWXLOVQVOKUVFEE-UHFFFAOYSA-N
XLogP2.13
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.47
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]-(4-methoxyphenyl)methanone
CID 90568096
1-[(3R)-3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]-2-thiophen-2-ylethanone
CID 97105217
2-benzylsulfanyl-1-[(3S)-3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]ethanone
CID 97105216
4-[2-(4-methoxyphenyl)acetyl]thiomorpholine-3-carboxylic acid
CID 78979641
methyl 4-[3-[(dimethylamino)methyl]-1,4-thiazepane-4-carbonyl]benzoate
CID 90568047
1-[2-(bromomethyl)pyrrolidin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 74554965
1-[3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]-2-(3-methylphenoxy)ethanone
CID 90568147
(5-bromofuran-2-yl)-[(3R)-3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]methanone
CID 97105221
3-(benzenesulfonyl)-1-[3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]propan-1-one
CID 90568215
2-(4-methoxyphenyl)-1-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethanone
CID 51095038
1-[4-(dimethylamino)piperidin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 110866811
2-[4-[3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]-4-oxobutyl]isoindole-1,3-dione
CID 90568232

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]-2-(4-methoxyphenyl)ethanone?
The IUPAC name of 1-[3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]-2-(4-methoxyphenyl)ethanone (CID 90568151) is 1-[3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]-2-(4-methoxyphenyl)ethanone.
What is the SMILES notation for 1-[3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]-2-(4-methoxyphenyl)ethanone?
The canonical SMILES for 1-[3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]-2-(4-methoxyphenyl)ethanone is COc1ccc(CC(=O)N2CCCSCC2CN(C)C)cc1.
What is the InChIKey of 1-[3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]-2-(4-methoxyphenyl)ethanone?
The InChIKey is WXLOVQVOKUVFEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O2S/c1-18(2)12-15-13-22-10-4-9-19(15)17(20)11-14-5-7-16(21-3)8-6-14/h5-8,15H,4,9-13H2,1-3H3.
What are the key properties of 1-[3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]-2-(4-methoxyphenyl)ethanone?
1-[3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]-2-(4-methoxyphenyl)ethanone has a molecular weight of 322.47 g/mol, XLogP of 2.13, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]-2-(4-methoxyphenyl)ethanone is sourced from PubChem (CID 90568151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).