1-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-2-thiophen-3-ylethanone

C17H17F2NOS2 — CID 90631825

IUPAC1-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-2-thiophen-3-ylethanone
SMILESO=C(Cc1ccsc1)N1CCSC(c2cc(F)ccc2F)CC1
InChIInChI=1S/C17H17F2NOS2/c18-13-1-2-15(19)14(10-13)16-3-5-20(6-8-23-16)17(21)9-12-4-7-22-11-12/h1-2,4,7,10-11,16H,3,5-6,8-9H2
InChIKeyIFAVCUYWHJZSBC-UHFFFAOYSA-N
MW353.46 g/mol
LogP4.28
Rot. Bonds3

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

1-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-2-thiophen-3-ylethanone (PubChem CID 90631825) has the molecular formula C17H17F2NOS2 and a molecular weight of 353.46 g/mol. Its IUPAC name is 1-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-2-thiophen-3-ylethanone.

Molecular Properties

Compound Name1-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-2-thiophen-3-ylethanone
PubChem CID90631825
Molecular FormulaC17H17F2NOS2
Molecular Weight353.46 g/mol
Exact Mass353.07
IUPAC Name1-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-2-thiophen-3-ylethanone
SMILESO=C(Cc1ccsc1)N1CCSC(c2cc(F)ccc2F)CC1
InChIInChI=1S/C17H17F2NOS2/c18-13-1-2-15(19)14(10-13)16-3-5-20(6-8-23-16)17(21)9-12-4-7-22-11-12/h1-2,4,7,10-11,16H,3,5-6,8-9H2
InChIKeyIFAVCUYWHJZSBC-UHFFFAOYSA-N
XLogP4.28
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.46
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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]-3,3-dimethylbutan-1-one
CID 90631613
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-[2-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-2-oxoethyl]pyrrolidine-2,5-dione
CID 90631740
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-methoxyphenoxy)ethanone
CID 90631676
1-(3,4-difluorophenyl)-3-[2-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-2-oxoethyl]imidazolidin-2-one
CID 90631873
[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-thiophen-2-ylmethanone
CID 90631702
1-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-5-(dithiolan-3-yl)pentan-1-one
CID 121163817
N-cyclopentyl-7-(2,5-difluorophenyl)-1,4-thiazepane-4-carboxamide
CID 90631925

Frequently Asked Questions

What is the IUPAC name of 1-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-2-thiophen-3-ylethanone?
The IUPAC name of 1-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-2-thiophen-3-ylethanone (CID 90631825) is 1-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-2-thiophen-3-ylethanone.
What is the SMILES notation for 1-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-2-thiophen-3-ylethanone?
The canonical SMILES for 1-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-2-thiophen-3-ylethanone is O=C(Cc1ccsc1)N1CCSC(c2cc(F)ccc2F)CC1.
What is the InChIKey of 1-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-2-thiophen-3-ylethanone?
The InChIKey is IFAVCUYWHJZSBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F2NOS2/c18-13-1-2-15(19)14(10-13)16-3-5-20(6-8-23-16)17(21)9-12-4-7-22-11-12/h1-2,4,7,10-11,16H,3,5-6,8-9H2.
What are the key properties of 1-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-2-thiophen-3-ylethanone?
1-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-2-thiophen-3-ylethanone has a molecular weight of 353.46 g/mol, XLogP of 4.28, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-2-thiophen-3-ylethanone is sourced from PubChem (CID 90631825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).