1-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-3,3-dimethylbutan-1-one

C17H23F2NOS — CID 90631613

IUPAC1-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-3,3-dimethylbutan-1-one
SMILESCC(C)(C)CC(=O)N1CCSC(c2cc(F)ccc2F)CC1
InChIInChI=1S/C17H23F2NOS/c1-17(2,3)11-16(21)20-7-6-15(22-9-8-20)13-10-12(18)4-5-14(13)19/h4-5,10,15H,6-9,11H2,1-3H3
InChIKeyCMKAUJVAWVKVCB-UHFFFAOYSA-N
MW327.44 g/mol
LogP4.41
Rot. Bonds2

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

1-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-3,3-dimethylbutan-1-one (PubChem CID 90631613) has the molecular formula C17H23F2NOS and a molecular weight of 327.44 g/mol. Its IUPAC name is 1-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-3,3-dimethylbutan-1-one.

Molecular Properties

Compound Name1-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-3,3-dimethylbutan-1-one
PubChem CID90631613
Molecular FormulaC17H23F2NOS
Molecular Weight327.44 g/mol
Exact Mass327.15
IUPAC Name1-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-3,3-dimethylbutan-1-one
SMILESCC(C)(C)CC(=O)N1CCSC(c2cc(F)ccc2F)CC1
InChIInChI=1S/C17H23F2NOS/c1-17(2,3)11-16(21)20-7-6-15(22-9-8-20)13-10-12(18)4-5-14(13)19/h4-5,10,15H,6-9,11H2,1-3H3
InChIKeyCMKAUJVAWVKVCB-UHFFFAOYSA-N
XLogP4.41
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.44
LogP ≤ 54.41
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
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
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]-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]-5-(dithiolan-3-yl)pentan-1-one
CID 121163817
1-[(7S)-7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-2-[3-(trifluoromethyl)phenoxy]ethanone
CID 100741386
N-cyclopentyl-7-(2,5-difluorophenyl)-1,4-thiazepane-4-carboxamide
CID 90631925
[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-(4-propylthiadiazol-5-yl)methanone
CID 90631760

Frequently Asked Questions

What is the IUPAC name of 1-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-3,3-dimethylbutan-1-one?
The IUPAC name of 1-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-3,3-dimethylbutan-1-one (CID 90631613) is 1-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-3,3-dimethylbutan-1-one.
What is the SMILES notation for 1-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-3,3-dimethylbutan-1-one?
The canonical SMILES for 1-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-3,3-dimethylbutan-1-one is CC(C)(C)CC(=O)N1CCSC(c2cc(F)ccc2F)CC1.
What is the InChIKey of 1-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-3,3-dimethylbutan-1-one?
The InChIKey is CMKAUJVAWVKVCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F2NOS/c1-17(2,3)11-16(21)20-7-6-15(22-9-8-20)13-10-12(18)4-5-14(13)19/h4-5,10,15H,6-9,11H2,1-3H3.
What are the key properties of 1-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-3,3-dimethylbutan-1-one?
1-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-3,3-dimethylbutan-1-one has a molecular weight of 327.44 g/mol, XLogP of 4.41, 2 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]-3,3-dimethylbutan-1-one is sourced from PubChem (CID 90631613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).