5-[7-(2,5-difluorophenyl)-1,4-thiazepane-4-carbonyl]pyrrolidin-2-one

C16H18F2N2O2S — CID 90631559

IUPAC5-[7-(2,5-difluorophenyl)-1,4-thiazepane-4-carbonyl]pyrrolidin-2-one
SMILESO=C1CCC(C(=O)N2CCSC(c3cc(F)ccc3F)CC2)N1
InChIInChI=1S/C16H18F2N2O2S/c17-10-1-2-12(18)11(9-10)14-5-6-20(7-8-23-14)16(22)13-3-4-15(21)19-13/h1-2,9,13-14H,3-8H2,(H,19,21)
InChIKeyHNDFZOURQXJRLK-UHFFFAOYSA-N
MW340.40 g/mol
LogP2.25
Rot. Bonds2

About 5-[7-(2,5-difluorophenyl)-1,4-thiazepane-4-carbonyl]pyrrolidin-2-one

5-[7-(2,5-difluorophenyl)-1,4-thiazepane-4-carbonyl]pyrrolidin-2-one (PubChem CID 90631559) has the molecular formula C16H18F2N2O2S and a molecular weight of 340.40 g/mol. Its IUPAC name is 5-[7-(2,5-difluorophenyl)-1,4-thiazepane-4-carbonyl]pyrrolidin-2-one.

Molecular Properties

Compound Name5-[7-(2,5-difluorophenyl)-1,4-thiazepane-4-carbonyl]pyrrolidin-2-one
PubChem CID90631559
Molecular FormulaC16H18F2N2O2S
Molecular Weight340.40 g/mol
Exact Mass340.11
IUPAC Name5-[7-(2,5-difluorophenyl)-1,4-thiazepane-4-carbonyl]pyrrolidin-2-one
SMILESO=C1CCC(C(=O)N2CCSC(c3cc(F)ccc3F)CC2)N1
InChIInChI=1S/C16H18F2N2O2S/c17-10-1-2-12(18)11(9-10)14-5-6-20(7-8-23-14)16(22)13-3-4-15(21)19-13/h1-2,9,13-14H,3-8H2,(H,19,21)
InChIKeyHNDFZOURQXJRLK-UHFFFAOYSA-N
XLogP2.25
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.40
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-2-oxoethyl]pyrrolidine-2,5-dione
CID 90631740
4-[7-(2,5-difluorophenyl)-1,4-thiazepane-4-carbonyl]-1-(3,4-dimethylphenyl)pyrrolidin-2-one
CID 90631715
5-[7-(2,5-difluorophenyl)-1,4-thiazepane-4-carbonyl]-1H-pyridin-2-one
CID 90631563
N-cyclopentyl-7-(2,5-difluorophenyl)-1,4-thiazepane-4-carboxamide
CID 90631925
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
2-cyclohexyl-1-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]ethanone
CID 90631618
[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-thiophen-2-ylmethanone
CID 90631702
[(7S)-7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 100741192
[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone
CID 90631727
2-benzylsulfanyl-1-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]ethanone
CID 90631683
[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-pyridin-2-ylmethanone
CID 90631750

Frequently Asked Questions

What is the IUPAC name of 5-[7-(2,5-difluorophenyl)-1,4-thiazepane-4-carbonyl]pyrrolidin-2-one?
The IUPAC name of 5-[7-(2,5-difluorophenyl)-1,4-thiazepane-4-carbonyl]pyrrolidin-2-one (CID 90631559) is 5-[7-(2,5-difluorophenyl)-1,4-thiazepane-4-carbonyl]pyrrolidin-2-one.
What is the SMILES notation for 5-[7-(2,5-difluorophenyl)-1,4-thiazepane-4-carbonyl]pyrrolidin-2-one?
The canonical SMILES for 5-[7-(2,5-difluorophenyl)-1,4-thiazepane-4-carbonyl]pyrrolidin-2-one is O=C1CCC(C(=O)N2CCSC(c3cc(F)ccc3F)CC2)N1.
What is the InChIKey of 5-[7-(2,5-difluorophenyl)-1,4-thiazepane-4-carbonyl]pyrrolidin-2-one?
The InChIKey is HNDFZOURQXJRLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F2N2O2S/c17-10-1-2-12(18)11(9-10)14-5-6-20(7-8-23-14)16(22)13-3-4-15(21)19-13/h1-2,9,13-14H,3-8H2,(H,19,21).
What are the key properties of 5-[7-(2,5-difluorophenyl)-1,4-thiazepane-4-carbonyl]pyrrolidin-2-one?
5-[7-(2,5-difluorophenyl)-1,4-thiazepane-4-carbonyl]pyrrolidin-2-one has a molecular weight of 340.40 g/mol, XLogP of 2.25, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[7-(2,5-difluorophenyl)-1,4-thiazepane-4-carbonyl]pyrrolidin-2-one is sourced from PubChem (CID 90631559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).