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

C19H25F2NOS — CID 90631618

IUPAC2-cyclohexyl-1-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]ethanone
SMILESO=C(CC1CCCCC1)N1CCSC(c2cc(F)ccc2F)CC1
InChIInChI=1S/C19H25F2NOS/c20-15-6-7-17(21)16(13-15)18-8-9-22(10-11-24-18)19(23)12-14-4-2-1-3-5-14/h6-7,13-14,18H,1-5,8-12H2
InChIKeyDYSQGVYOLZIFSX-UHFFFAOYSA-N
MW353.48 g/mol
LogP4.94
Rot. Bonds3

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

2-cyclohexyl-1-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]ethanone (PubChem CID 90631618) has the molecular formula C19H25F2NOS and a molecular weight of 353.48 g/mol. Its IUPAC name is 2-cyclohexyl-1-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]ethanone.

Molecular Properties

Compound Name2-cyclohexyl-1-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]ethanone
PubChem CID90631618
Molecular FormulaC19H25F2NOS
Molecular Weight353.48 g/mol
Exact Mass353.16
IUPAC Name2-cyclohexyl-1-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]ethanone
SMILESO=C(CC1CCCCC1)N1CCSC(c2cc(F)ccc2F)CC1
InChIInChI=1S/C19H25F2NOS/c20-15-6-7-17(21)16(13-15)18-8-9-22(10-11-24-18)19(23)12-14-4-2-1-3-5-14/h6-7,13-14,18H,1-5,8-12H2
InChIKeyDYSQGVYOLZIFSX-UHFFFAOYSA-N
XLogP4.94
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.48
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-cyclopentyl-1-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]ethanone
CID 90631623
1-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-3,3-dimethylbutan-1-one
CID 90631613
1-[2-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-2-oxoethyl]pyrrolidine-2,5-dione
CID 90631740
N-cyclopentyl-7-(2,5-difluorophenyl)-1,4-thiazepane-4-carboxamide
CID 90631925
1-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-2-thiophen-3-ylethanone
CID 90631825
2-benzylsulfanyl-1-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]ethanone
CID 90631683
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]-2-(3-methylphenyl)ethanone
CID 90631691
1-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-2-(4-methoxyphenoxy)ethanone
CID 90631676
1-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-5-(dithiolan-3-yl)pentan-1-one
CID 121163817
12-[2-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-2-oxoethyl]-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-2-one
CID 90631601
1-(3,4-difluorophenyl)-3-[2-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-2-oxoethyl]imidazolidin-2-one
CID 90631873

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-1-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]ethanone?
The IUPAC name of 2-cyclohexyl-1-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]ethanone (CID 90631618) is 2-cyclohexyl-1-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]ethanone.
What is the SMILES notation for 2-cyclohexyl-1-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]ethanone?
The canonical SMILES for 2-cyclohexyl-1-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]ethanone is O=C(CC1CCCCC1)N1CCSC(c2cc(F)ccc2F)CC1.
What is the InChIKey of 2-cyclohexyl-1-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]ethanone?
The InChIKey is DYSQGVYOLZIFSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25F2NOS/c20-15-6-7-17(21)16(13-15)18-8-9-22(10-11-24-18)19(23)12-14-4-2-1-3-5-14/h6-7,13-14,18H,1-5,8-12H2.
What are the key properties of 2-cyclohexyl-1-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]ethanone?
2-cyclohexyl-1-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]ethanone has a molecular weight of 353.48 g/mol, XLogP of 4.94, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-1-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]ethanone is sourced from PubChem (CID 90631618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).