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

C16H24N2O2S — CID 90568096

IUPAC[3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]-(4-methoxyphenyl)methanone
SMILESCOc1ccc(C(=O)N2CCCSCC2CN(C)C)cc1
InChIInChI=1S/C16H24N2O2S/c1-17(2)11-14-12-21-10-4-9-18(14)16(19)13-5-7-15(20-3)8-6-13/h5-8,14H,4,9-12H2,1-3H3
InChIKeyWGOUTKKINDBPSN-UHFFFAOYSA-N
MW308.45 g/mol
LogP2.20
Rot. Bonds4

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

[3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]-(4-methoxyphenyl)methanone (PubChem CID 90568096) has the molecular formula C16H24N2O2S and a molecular weight of 308.45 g/mol. Its IUPAC name is [3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]-(4-methoxyphenyl)methanone.

Molecular Properties

Compound Name[3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]-(4-methoxyphenyl)methanone
PubChem CID90568096
Molecular FormulaC16H24N2O2S
Molecular Weight308.45 g/mol
Exact Mass308.16
IUPAC Name[3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]-(4-methoxyphenyl)methanone
SMILESCOc1ccc(C(=O)N2CCCSCC2CN(C)C)cc1
InChIInChI=1S/C16H24N2O2S/c1-17(2)11-14-12-21-10-4-9-18(14)16(19)13-5-7-15(20-3)8-6-13/h5-8,14H,4,9-12H2,1-3H3
InChIKeyWGOUTKKINDBPSN-UHFFFAOYSA-N
XLogP2.20
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.45
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-[3-[(dimethylamino)methyl]-1,4-thiazepane-4-carbonyl]benzoate
CID 90568047
(4-tert-butylphenyl)-[(3R)-3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]methanone
CID 97107266
(4-tert-butylphenyl)-[3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]methanone
CID 71801706
1-[3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]-2-(4-methoxyphenyl)ethanone
CID 90568151
(4-methoxyphenyl)-[3-(piperidin-1-ylmethyl)-1,4-thiazepan-4-yl]methanone
CID 90568787
[3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]-(3-fluorophenyl)methanone
CID 90568108
1,3-benzothiazol-6-yl-[(3S)-3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]methanone
CID 97041049
(5-bromofuran-2-yl)-[(3R)-3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]methanone
CID 97105221
[3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]-(1H-indol-2-yl)methanone
CID 90568025
[2-(bromomethyl)pyrrolidin-1-yl]-(4-methoxyphenyl)methanone
CID 74554954
[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-(4-methoxyphenyl)methanone
CID 28706941
[3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]-[3-(tetrazol-1-yl)phenyl]methanone
CID 90568014

Frequently Asked Questions

What is the IUPAC name of [3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]-(4-methoxyphenyl)methanone?
The IUPAC name of [3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]-(4-methoxyphenyl)methanone (CID 90568096) is [3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]-(4-methoxyphenyl)methanone.
What is the SMILES notation for [3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]-(4-methoxyphenyl)methanone?
The canonical SMILES for [3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]-(4-methoxyphenyl)methanone is COc1ccc(C(=O)N2CCCSCC2CN(C)C)cc1.
What is the InChIKey of [3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]-(4-methoxyphenyl)methanone?
The InChIKey is WGOUTKKINDBPSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2S/c1-17(2)11-14-12-21-10-4-9-18(14)16(19)13-5-7-15(20-3)8-6-13/h5-8,14H,4,9-12H2,1-3H3.
What are the key properties of [3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]-(4-methoxyphenyl)methanone?
[3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]-(4-methoxyphenyl)methanone has a molecular weight of 308.45 g/mol, XLogP of 2.20, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]-(4-methoxyphenyl)methanone is sourced from PubChem (CID 90568096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).