1-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-2-(3-methylphenyl)ethanone

C20H21F2NOS — CID 90631691

IUPAC1-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-2-(3-methylphenyl)ethanone
SMILESCc1cccc(CC(=O)N2CCSC(c3cc(F)ccc3F)CC2)c1
InChIInChI=1S/C20H21F2NOS/c1-14-3-2-4-15(11-14)12-20(24)23-8-7-19(25-10-9-23)17-13-16(21)5-6-18(17)22/h2-6,11,13,19H,7-10,12H2,1H3
InChIKeySULNPTDLDPSNNG-UHFFFAOYSA-N
MW361.46 g/mol
LogP4.52
Rot. Bonds3

About 1-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-2-(3-methylphenyl)ethanone

1-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-2-(3-methylphenyl)ethanone (PubChem CID 90631691) has the molecular formula C20H21F2NOS and a molecular weight of 361.46 g/mol. Its IUPAC name is 1-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-2-(3-methylphenyl)ethanone.

Molecular Properties

Compound Name1-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-2-(3-methylphenyl)ethanone
PubChem CID90631691
Molecular FormulaC20H21F2NOS
Molecular Weight361.46 g/mol
Exact Mass361.13
IUPAC Name1-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-2-(3-methylphenyl)ethanone
SMILESCc1cccc(CC(=O)N2CCSC(c3cc(F)ccc3F)CC2)c1
InChIInChI=1S/C20H21F2NOS/c1-14-3-2-4-15(11-14)12-20(24)23-8-7-19(25-10-9-23)17-13-16(21)5-6-18(17)22/h2-6,11,13,19H,7-10,12H2,1H3
InChIKeySULNPTDLDPSNNG-UHFFFAOYSA-N
XLogP4.52
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.46
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-2-thiophen-3-ylethanone
CID 90631825
1-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-2-[4-(trifluoromethyl)phenyl]ethanone
CID 121163818
1-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-3,3-dimethylbutan-1-one
CID 90631613
2-(4-fluorophenyl)-1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]ethanone
CID 90631191
2-benzylsulfanyl-1-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]ethanone
CID 90631683
1-[2-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-2-oxoethyl]pyrrolidine-2,5-dione
CID 90631740
2-cyclopentyl-1-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]ethanone
CID 90631623
2-cyclohexyl-1-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]ethanone
CID 90631618
1-[7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]-2-(3-methylphenyl)ethanone
CID 90630676
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-(4-methoxyphenoxy)ethanone
CID 90631676
1-[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]-2-(3-methylphenyl)ethanone
CID 113087416

Frequently Asked Questions

What is the IUPAC name of 1-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-2-(3-methylphenyl)ethanone?
The IUPAC name of 1-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-2-(3-methylphenyl)ethanone (CID 90631691) is 1-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-2-(3-methylphenyl)ethanone.
What is the SMILES notation for 1-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-2-(3-methylphenyl)ethanone?
The canonical SMILES for 1-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-2-(3-methylphenyl)ethanone is Cc1cccc(CC(=O)N2CCSC(c3cc(F)ccc3F)CC2)c1.
What is the InChIKey of 1-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-2-(3-methylphenyl)ethanone?
The InChIKey is SULNPTDLDPSNNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F2NOS/c1-14-3-2-4-15(11-14)12-20(24)23-8-7-19(25-10-9-23)17-13-16(21)5-6-18(17)22/h2-6,11,13,19H,7-10,12H2,1H3.
What are the key properties of 1-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-2-(3-methylphenyl)ethanone?
1-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-2-(3-methylphenyl)ethanone has a molecular weight of 361.46 g/mol, XLogP of 4.52, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-2-(3-methylphenyl)ethanone is sourced from PubChem (CID 90631691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).