2-(4-fluorophenyl)-1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]ethanone

C20H22FNOS — CID 90631191

IUPAC2-(4-fluorophenyl)-1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]ethanone
SMILESCc1ccccc1C1CCN(C(=O)Cc2ccc(F)cc2)CCS1
InChIInChI=1S/C20H22FNOS/c1-15-4-2-3-5-18(15)19-10-11-22(12-13-24-19)20(23)14-16-6-8-17(21)9-7-16/h2-9,19H,10-14H2,1H3
InChIKeyVRIKKCVKCHMQDB-UHFFFAOYSA-N
MW343.47 g/mol
LogP4.38
Rot. Bonds3

About 2-(4-fluorophenyl)-1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]ethanone

2-(4-fluorophenyl)-1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]ethanone (PubChem CID 90631191) has the molecular formula C20H22FNOS and a molecular weight of 343.47 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]ethanone.

Molecular Properties

Compound Name2-(4-fluorophenyl)-1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]ethanone
PubChem CID90631191
Molecular FormulaC20H22FNOS
Molecular Weight343.47 g/mol
Exact Mass343.14
IUPAC Name2-(4-fluorophenyl)-1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]ethanone
SMILESCc1ccccc1C1CCN(C(=O)Cc2ccc(F)cc2)CCS1
InChIInChI=1S/C20H22FNOS/c1-15-4-2-3-5-18(15)19-10-11-22(12-13-24-19)20(23)14-16-6-8-17(21)9-7-16/h2-9,19H,10-14H2,1H3
InChIKeyVRIKKCVKCHMQDB-UHFFFAOYSA-N
XLogP4.38
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.47
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]-2-(4-propan-2-ylsulfonylphenyl)ethanone
CID 90631257
2-chloro-1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]ethanone
CID 90631129
2-(3-methoxyphenyl)-1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]ethanone
CID 90631252
1-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-2-(3-methylphenyl)ethanone
CID 90631691
1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]-4-phenylbutane-1,4-dione
CID 90631072
3-methyl-1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]pentan-1-one
CID 90631318
1-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-2-[4-(trifluoromethyl)phenyl]ethanone
CID 121163818
3-cyclohexyl-1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]propan-1-one
CID 121163705
1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]-3-phenylsulfanylpropan-1-one
CID 90631256
(E)-1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]but-2-en-1-one
CID 90631124
1-[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-2-(1H-indol-3-yl)ethanone
CID 90630039
1-[(7S)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-2-(2-fluorophenyl)ethanone
CID 99878582

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]ethanone?
The IUPAC name of 2-(4-fluorophenyl)-1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]ethanone (CID 90631191) is 2-(4-fluorophenyl)-1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]ethanone.
What is the SMILES notation for 2-(4-fluorophenyl)-1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]ethanone?
The canonical SMILES for 2-(4-fluorophenyl)-1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]ethanone is Cc1ccccc1C1CCN(C(=O)Cc2ccc(F)cc2)CCS1.
What is the InChIKey of 2-(4-fluorophenyl)-1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]ethanone?
The InChIKey is VRIKKCVKCHMQDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FNOS/c1-15-4-2-3-5-18(15)19-10-11-22(12-13-24-19)20(23)14-16-6-8-17(21)9-7-16/h2-9,19H,10-14H2,1H3.
What are the key properties of 2-(4-fluorophenyl)-1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]ethanone?
2-(4-fluorophenyl)-1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]ethanone has a molecular weight of 343.47 g/mol, XLogP of 4.38, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]ethanone is sourced from PubChem (CID 90631191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).