[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-pyridin-2-ylmethanone

C17H16F2N2OS — CID 90631750

IUPAC[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-pyridin-2-ylmethanone
SMILESO=C(c1ccccn1)N1CCSC(c2cc(F)ccc2F)CC1
InChIInChI=1S/C17H16F2N2OS/c18-12-4-5-14(19)13(11-12)16-6-8-21(9-10-23-16)17(22)15-3-1-2-7-20-15/h1-5,7,11,16H,6,8-10H2
InChIKeyFWOVYFDOCBANCO-UHFFFAOYSA-N
MW334.39 g/mol
LogP3.68
Rot. Bonds2

About [7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-pyridin-2-ylmethanone

[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-pyridin-2-ylmethanone (PubChem CID 90631750) has the molecular formula C17H16F2N2OS and a molecular weight of 334.39 g/mol. Its IUPAC name is [7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-pyridin-2-ylmethanone.

Molecular Properties

Compound Name[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-pyridin-2-ylmethanone
PubChem CID90631750
Molecular FormulaC17H16F2N2OS
Molecular Weight334.39 g/mol
Exact Mass334.10
IUPAC Name[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-pyridin-2-ylmethanone
SMILESO=C(c1ccccn1)N1CCSC(c2cc(F)ccc2F)CC1
InChIInChI=1S/C17H16F2N2OS/c18-12-4-5-14(19)13(11-12)16-6-8-21(9-10-23-16)17(22)15-3-1-2-7-20-15/h1-5,7,11,16H,6,8-10H2
InChIKeyFWOVYFDOCBANCO-UHFFFAOYSA-N
XLogP3.68
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.39
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[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-ethoxyphenyl)methanone
CID 90631640
[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-(5-thiophen-2-yl-1H-pyrazol-3-yl)methanone
CID 90631580
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
4-[7-(2,5-difluorophenyl)-1,4-thiazepane-4-carbonyl]benzonitrile
CID 90631757
[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-(4-ethoxyphenyl)methanone
CID 90631641
[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-(4-propylthiadiazol-5-yl)methanone
CID 90631760
2-benzylsulfanyl-1-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]ethanone
CID 90631683
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

Frequently Asked Questions

What is the IUPAC name of [7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-pyridin-2-ylmethanone?
The IUPAC name of [7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-pyridin-2-ylmethanone (CID 90631750) is [7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-pyridin-2-ylmethanone.
What is the SMILES notation for [7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-pyridin-2-ylmethanone?
The canonical SMILES for [7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-pyridin-2-ylmethanone is O=C(c1ccccn1)N1CCSC(c2cc(F)ccc2F)CC1.
What is the InChIKey of [7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-pyridin-2-ylmethanone?
The InChIKey is FWOVYFDOCBANCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F2N2OS/c18-12-4-5-14(19)13(11-12)16-6-8-21(9-10-23-16)17(22)15-3-1-2-7-20-15/h1-5,7,11,16H,6,8-10H2.
What are the key properties of [7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-pyridin-2-ylmethanone?
[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-pyridin-2-ylmethanone has a molecular weight of 334.39 g/mol, XLogP of 3.68, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-pyridin-2-ylmethanone is sourced from PubChem (CID 90631750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).