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

C19H16F2N2OS — CID 90631757

IUPAC4-[7-(2,5-difluorophenyl)-1,4-thiazepane-4-carbonyl]benzonitrile
SMILESN#Cc1ccc(C(=O)N2CCSC(c3cc(F)ccc3F)CC2)cc1
InChIInChI=1S/C19H16F2N2OS/c20-15-5-6-17(21)16(11-15)18-7-8-23(9-10-25-18)19(24)14-3-1-13(12-22)2-4-14/h1-6,11,18H,7-10H2
InChIKeyPGDYQXQFNRLNJH-UHFFFAOYSA-N
MW358.41 g/mol
LogP4.16
Rot. Bonds2

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

4-[7-(2,5-difluorophenyl)-1,4-thiazepane-4-carbonyl]benzonitrile (PubChem CID 90631757) has the molecular formula C19H16F2N2OS and a molecular weight of 358.41 g/mol. Its IUPAC name is 4-[7-(2,5-difluorophenyl)-1,4-thiazepane-4-carbonyl]benzonitrile.

Molecular Properties

Compound Name4-[7-(2,5-difluorophenyl)-1,4-thiazepane-4-carbonyl]benzonitrile
PubChem CID90631757
Molecular FormulaC19H16F2N2OS
Molecular Weight358.41 g/mol
Exact Mass358.10
IUPAC Name4-[7-(2,5-difluorophenyl)-1,4-thiazepane-4-carbonyl]benzonitrile
SMILESN#Cc1ccc(C(=O)N2CCSC(c3cc(F)ccc3F)CC2)cc1
InChIInChI=1S/C19H16F2N2OS/c20-15-5-6-17(21)16(11-15)18-7-8-23(9-10-25-18)19(24)14-3-1-13(12-22)2-4-14/h1-6,11,18H,7-10H2
InChIKeyPGDYQXQFNRLNJH-UHFFFAOYSA-N
XLogP4.16
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.41
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-(4-ethoxyphenyl)methanone
CID 90631641
[4-(diethylamino)phenyl]-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]methanone
CID 90631842
5-[7-(2,5-difluorophenyl)-1,4-thiazepane-4-carbonyl]-1H-pyridin-2-one
CID 90631563
[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-(1H-indol-6-yl)methanone
CID 90631778
[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-thiophen-2-ylmethanone
CID 90631702
4-(7-thiophen-2-yl-1,4-thiazepane-4-carbonyl)benzonitrile
CID 90632812
[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-pyridin-2-ylmethanone
CID 90631750
[(7S)-7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 100741192
2-cyclopentyl-1-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]ethanone
CID 90631623
N-cyclopentyl-7-(2,5-difluorophenyl)-1,4-thiazepane-4-carboxamide
CID 90631925
1-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-3,3-dimethylbutan-1-one
CID 90631613
[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 4-[7-(2,5-difluorophenyl)-1,4-thiazepane-4-carbonyl]benzonitrile?
The IUPAC name of 4-[7-(2,5-difluorophenyl)-1,4-thiazepane-4-carbonyl]benzonitrile (CID 90631757) is 4-[7-(2,5-difluorophenyl)-1,4-thiazepane-4-carbonyl]benzonitrile.
What is the SMILES notation for 4-[7-(2,5-difluorophenyl)-1,4-thiazepane-4-carbonyl]benzonitrile?
The canonical SMILES for 4-[7-(2,5-difluorophenyl)-1,4-thiazepane-4-carbonyl]benzonitrile is N#Cc1ccc(C(=O)N2CCSC(c3cc(F)ccc3F)CC2)cc1.
What is the InChIKey of 4-[7-(2,5-difluorophenyl)-1,4-thiazepane-4-carbonyl]benzonitrile?
The InChIKey is PGDYQXQFNRLNJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F2N2OS/c20-15-5-6-17(21)16(11-15)18-7-8-23(9-10-25-18)19(24)14-3-1-13(12-22)2-4-14/h1-6,11,18H,7-10H2.
What are the key properties of 4-[7-(2,5-difluorophenyl)-1,4-thiazepane-4-carbonyl]benzonitrile?
4-[7-(2,5-difluorophenyl)-1,4-thiazepane-4-carbonyl]benzonitrile has a molecular weight of 358.41 g/mol, XLogP of 4.16, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-(2,5-difluorophenyl)-1,4-thiazepane-4-carbonyl]benzonitrile is sourced from PubChem (CID 90631757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).