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

C17H16F2N2O2S — CID 90631563

IUPAC5-[7-(2,5-difluorophenyl)-1,4-thiazepane-4-carbonyl]-1H-pyridin-2-one
SMILESO=C(c1ccc(=O)[nH]c1)N1CCSC(c2cc(F)ccc2F)CC1
InChIInChI=1S/C17H16F2N2O2S/c18-12-2-3-14(19)13(9-12)15-5-6-21(7-8-24-15)17(23)11-1-4-16(22)20-10-11/h1-4,9-10,15H,5-8H2,(H,20,22)
InChIKeyIZOAPDQACRKEAQ-UHFFFAOYSA-N
MW350.39 g/mol
LogP2.97
Rot. Bonds2

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

5-[7-(2,5-difluorophenyl)-1,4-thiazepane-4-carbonyl]-1H-pyridin-2-one (PubChem CID 90631563) has the molecular formula C17H16F2N2O2S and a molecular weight of 350.39 g/mol. Its IUPAC name is 5-[7-(2,5-difluorophenyl)-1,4-thiazepane-4-carbonyl]-1H-pyridin-2-one.

Molecular Properties

Compound Name5-[7-(2,5-difluorophenyl)-1,4-thiazepane-4-carbonyl]-1H-pyridin-2-one
PubChem CID90631563
Molecular FormulaC17H16F2N2O2S
Molecular Weight350.39 g/mol
Exact Mass350.09
IUPAC Name5-[7-(2,5-difluorophenyl)-1,4-thiazepane-4-carbonyl]-1H-pyridin-2-one
SMILESO=C(c1ccc(=O)[nH]c1)N1CCSC(c2cc(F)ccc2F)CC1
InChIInChI=1S/C17H16F2N2O2S/c18-12-2-3-14(19)13(9-12)15-5-6-21(7-8-24-15)17(23)11-1-4-16(22)20-10-11/h1-4,9-10,15H,5-8H2,(H,20,22)
InChIKeyIZOAPDQACRKEAQ-UHFFFAOYSA-N
XLogP2.97
TPSA53.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.39
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-(1H-indol-6-yl)methanone
CID 90631778
4-[7-(2,5-difluorophenyl)-1,4-thiazepane-4-carbonyl]benzonitrile
CID 90631757
[4-(diethylamino)phenyl]-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]methanone
CID 90631842
[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-(4-ethoxyphenyl)methanone
CID 90631641
5-(7-thiophen-2-yl-1,4-thiazepane-4-carbonyl)-1H-pyridin-2-one
CID 90632577
[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-pyridin-2-ylmethanone
CID 90631750
[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-thiophen-2-ylmethanone
CID 90631702
5-[7-(2,5-difluorophenyl)-1,4-thiazepane-4-carbonyl]pyrrolidin-2-one
CID 90631559
5-[7-(1,3-benzodioxol-5-yl)-1,4-thiazepane-4-carbonyl]-1H-pyridin-2-one
CID 90630525
[(7S)-7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 100741192
1-[2-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-2-oxoethyl]pyrrolidine-2,5-dione
CID 90631740
5-[4-(3,4-difluorophenyl)piperidine-1-carbonyl]-1H-pyridin-2-one
CID 122136984

Frequently Asked Questions

What is the IUPAC name of 5-[7-(2,5-difluorophenyl)-1,4-thiazepane-4-carbonyl]-1H-pyridin-2-one?
The IUPAC name of 5-[7-(2,5-difluorophenyl)-1,4-thiazepane-4-carbonyl]-1H-pyridin-2-one (CID 90631563) is 5-[7-(2,5-difluorophenyl)-1,4-thiazepane-4-carbonyl]-1H-pyridin-2-one.
What is the SMILES notation for 5-[7-(2,5-difluorophenyl)-1,4-thiazepane-4-carbonyl]-1H-pyridin-2-one?
The canonical SMILES for 5-[7-(2,5-difluorophenyl)-1,4-thiazepane-4-carbonyl]-1H-pyridin-2-one is O=C(c1ccc(=O)[nH]c1)N1CCSC(c2cc(F)ccc2F)CC1.
What is the InChIKey of 5-[7-(2,5-difluorophenyl)-1,4-thiazepane-4-carbonyl]-1H-pyridin-2-one?
The InChIKey is IZOAPDQACRKEAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F2N2O2S/c18-12-2-3-14(19)13(9-12)15-5-6-21(7-8-24-15)17(23)11-1-4-16(22)20-10-11/h1-4,9-10,15H,5-8H2,(H,20,22).
What are the key properties of 5-[7-(2,5-difluorophenyl)-1,4-thiazepane-4-carbonyl]-1H-pyridin-2-one?
5-[7-(2,5-difluorophenyl)-1,4-thiazepane-4-carbonyl]-1H-pyridin-2-one has a molecular weight of 350.39 g/mol, XLogP of 2.97, 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]-1H-pyridin-2-one is sourced from PubChem (CID 90631563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).