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

C18H23F2NOS — CID 90631623

IUPAC2-cyclopentyl-1-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]ethanone
SMILESO=C(CC1CCCC1)N1CCSC(c2cc(F)ccc2F)CC1
InChIInChI=1S/C18H23F2NOS/c19-14-5-6-16(20)15(12-14)17-7-8-21(9-10-23-17)18(22)11-13-3-1-2-4-13/h5-6,12-13,17H,1-4,7-11H2
InChIKeyDPFLDYCOQWDLSS-UHFFFAOYSA-N
MW339.45 g/mol
LogP4.55
Rot. Bonds3

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

2-cyclopentyl-1-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]ethanone (PubChem CID 90631623) has the molecular formula C18H23F2NOS and a molecular weight of 339.45 g/mol. Its IUPAC name is 2-cyclopentyl-1-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]ethanone.

Molecular Properties

Compound Name2-cyclopentyl-1-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]ethanone
PubChem CID90631623
Molecular FormulaC18H23F2NOS
Molecular Weight339.45 g/mol
Exact Mass339.15
IUPAC Name2-cyclopentyl-1-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]ethanone
SMILESO=C(CC1CCCC1)N1CCSC(c2cc(F)ccc2F)CC1
InChIInChI=1S/C18H23F2NOS/c19-14-5-6-16(20)15(12-14)17-7-8-21(9-10-23-17)18(22)11-13-3-1-2-4-13/h5-6,12-13,17H,1-4,7-11H2
InChIKeyDPFLDYCOQWDLSS-UHFFFAOYSA-N
XLogP4.55
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.45
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-cyclohexyl-1-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]ethanone
CID 90631618
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-(4-methoxyphenoxy)ethanone
CID 90631676
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]-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-cyclopentyl-1-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]ethanone?
The IUPAC name of 2-cyclopentyl-1-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]ethanone (CID 90631623) is 2-cyclopentyl-1-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]ethanone.
What is the SMILES notation for 2-cyclopentyl-1-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]ethanone?
The canonical SMILES for 2-cyclopentyl-1-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]ethanone is O=C(CC1CCCC1)N1CCSC(c2cc(F)ccc2F)CC1.
What is the InChIKey of 2-cyclopentyl-1-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]ethanone?
The InChIKey is DPFLDYCOQWDLSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F2NOS/c19-14-5-6-16(20)15(12-14)17-7-8-21(9-10-23-17)18(22)11-13-3-1-2-4-13/h5-6,12-13,17H,1-4,7-11H2.
What are the key properties of 2-cyclopentyl-1-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]ethanone?
2-cyclopentyl-1-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]ethanone has a molecular weight of 339.45 g/mol, XLogP of 4.55, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopentyl-1-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]ethanone is sourced from PubChem (CID 90631623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).