cyclopropyl-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]methanone

C15H17F2NOS — CID 90631615

IUPACcyclopropyl-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]methanone
SMILESO=C(C1CC1)N1CCSC(c2cc(F)ccc2F)CC1
InChIInChI=1S/C15H17F2NOS/c16-11-3-4-13(17)12(9-11)14-5-6-18(7-8-20-14)15(19)10-1-2-10/h3-4,9-10,14H,1-2,5-8H2
InChIKeyPOWOLRWPBYJEAB-UHFFFAOYSA-N
MW297.37 g/mol
LogP3.38
Rot. Bonds2

About cyclopropyl-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]methanone

cyclopropyl-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]methanone (PubChem CID 90631615) has the molecular formula C15H17F2NOS and a molecular weight of 297.37 g/mol. Its IUPAC name is cyclopropyl-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]methanone.

Molecular Properties

Compound Namecyclopropyl-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]methanone
PubChem CID90631615
Molecular FormulaC15H17F2NOS
Molecular Weight297.37 g/mol
Exact Mass297.10
IUPAC Namecyclopropyl-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]methanone
SMILESO=C(C1CC1)N1CCSC(c2cc(F)ccc2F)CC1
InChIInChI=1S/C15H17F2NOS/c16-11-3-4-13(17)12(9-11)14-5-6-18(7-8-20-14)15(19)10-1-2-10/h3-4,9-10,14H,1-2,5-8H2
InChIKeyPOWOLRWPBYJEAB-UHFFFAOYSA-N
XLogP3.38
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.37
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze cyclopropyl-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of cyclopropyl-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]methanone?
The IUPAC name of cyclopropyl-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]methanone (CID 90631615) is cyclopropyl-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]methanone.
What is the SMILES notation for cyclopropyl-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]methanone?
The canonical SMILES for cyclopropyl-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]methanone is O=C(C1CC1)N1CCSC(c2cc(F)ccc2F)CC1.
What is the InChIKey of cyclopropyl-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]methanone?
The InChIKey is POWOLRWPBYJEAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F2NOS/c16-11-3-4-13(17)12(9-11)14-5-6-18(7-8-20-14)15(19)10-1-2-10/h3-4,9-10,14H,1-2,5-8H2.
What are the key properties of cyclopropyl-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]methanone?
cyclopropyl-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]methanone has a molecular weight of 297.37 g/mol, XLogP of 3.38, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropyl-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]methanone is sourced from PubChem (CID 90631615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).