3-cyclohexyl-1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]propan-1-one

C21H31NOS — CID 121163705

IUPAC3-cyclohexyl-1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]propan-1-one
SMILESCc1ccccc1C1CCN(C(=O)CCC2CCCCC2)CCS1
InChIInChI=1S/C21H31NOS/c1-17-7-5-6-10-19(17)20-13-14-22(15-16-24-20)21(23)12-11-18-8-3-2-4-9-18/h5-7,10,18,20H,2-4,8-9,11-16H2,1H3
InChIKeyAUSRVBFHQMQJSM-UHFFFAOYSA-N
MW345.55 g/mol
LogP5.36
Rot. Bonds4

About 3-cyclohexyl-1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]propan-1-one

3-cyclohexyl-1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]propan-1-one (PubChem CID 121163705) has the molecular formula C21H31NOS and a molecular weight of 345.55 g/mol. Its IUPAC name is 3-cyclohexyl-1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]propan-1-one.

Molecular Properties

Compound Name3-cyclohexyl-1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]propan-1-one
PubChem CID121163705
Molecular FormulaC21H31NOS
Molecular Weight345.55 g/mol
Exact Mass345.21
IUPAC Name3-cyclohexyl-1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]propan-1-one
SMILESCc1ccccc1C1CCN(C(=O)CCC2CCCCC2)CCS1
InChIInChI=1S/C21H31NOS/c1-17-7-5-6-10-19(17)20-13-14-22(15-16-24-20)21(23)12-11-18-8-3-2-4-9-18/h5-7,10,18,20H,2-4,8-9,11-16H2,1H3
InChIKeyAUSRVBFHQMQJSM-UHFFFAOYSA-N
XLogP5.36
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.55
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-chloro-1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]ethanone
CID 90631129
1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]-4-phenylbutane-1,4-dione
CID 90631072
1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]-3-phenylsulfanylpropan-1-one
CID 90631256
3-methyl-1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]pentan-1-one
CID 90631318
2-(4-fluorophenyl)-1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]ethanone
CID 90631191
3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]propan-1-one
CID 90631353
3-cyclopentyl-1-[4-[2-(2-methylphenyl)acetyl]piperazin-1-yl]propan-1-one
CID 134021008
(E)-1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]but-2-en-1-one
CID 90631124
2-(2-methoxyphenoxy)-1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]ethanone
CID 90631177
1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]-2-(4-propan-2-ylsulfonylphenyl)ethanone
CID 90631257
1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]-2-(1,2,4-triazol-1-yl)ethanone
CID 90631293
(4-methylphenyl)-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]methanone
CID 90631136

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]propan-1-one?
The IUPAC name of 3-cyclohexyl-1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]propan-1-one (CID 121163705) is 3-cyclohexyl-1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]propan-1-one.
What is the SMILES notation for 3-cyclohexyl-1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]propan-1-one?
The canonical SMILES for 3-cyclohexyl-1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]propan-1-one is Cc1ccccc1C1CCN(C(=O)CCC2CCCCC2)CCS1.
What is the InChIKey of 3-cyclohexyl-1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]propan-1-one?
The InChIKey is AUSRVBFHQMQJSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31NOS/c1-17-7-5-6-10-19(17)20-13-14-22(15-16-24-20)21(23)12-11-18-8-3-2-4-9-18/h5-7,10,18,20H,2-4,8-9,11-16H2,1H3.
What are the key properties of 3-cyclohexyl-1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]propan-1-one?
3-cyclohexyl-1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]propan-1-one has a molecular weight of 345.55 g/mol, XLogP of 5.36, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]propan-1-one is sourced from PubChem (CID 121163705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).