1,3,4,5-tetrahydro-[1,4]thiazepino[4,3-a]benzimidazol-4-ol

C11H12N2OS — CID 3159969

IUPAC1,3,4,5-tetrahydro-[1,4]thiazepino[4,3-a]benzimidazol-4-ol
SMILESOC1CSCc2nc3ccccc3n2C1
InChIInChI=1S/C11H12N2OS/c14-8-5-13-10-4-2-1-3-9(10)12-11(13)7-15-6-8/h1-4,8,14H,5-7H2
InChIKeyOFGGNXUYOOTKGC-UHFFFAOYSA-N
MW220.30 g/mol
LogP1.64
Rot. Bonds

About 1,3,4,5-tetrahydro-[1,4]thiazepino[4,3-a]benzimidazol-4-ol

1,3,4,5-tetrahydro-[1,4]thiazepino[4,3-a]benzimidazol-4-ol (PubChem CID 3159969) has the molecular formula C11H12N2OS and a molecular weight of 220.30 g/mol. Its IUPAC name is 1,3,4,5-tetrahydro-[1,4]thiazepino[4,3-a]benzimidazol-4-ol.

Molecular Properties

Compound Name1,3,4,5-tetrahydro-[1,4]thiazepino[4,3-a]benzimidazol-4-ol
PubChem CID3159969
Molecular FormulaC11H12N2OS
Molecular Weight220.30 g/mol
Exact Mass220.07
IUPAC Name1,3,4,5-tetrahydro-[1,4]thiazepino[4,3-a]benzimidazol-4-ol
SMILESOC1CSCc2nc3ccccc3n2C1
InChIInChI=1S/C11H12N2OS/c14-8-5-13-10-4-2-1-3-9(10)12-11(13)7-15-6-8/h1-4,8,14H,5-7H2
InChIKeyOFGGNXUYOOTKGC-UHFFFAOYSA-N
XLogP1.64
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.30
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1,3,4,5-tetrahydro-[1,4]thiazepino[4,3-a]benzimidazol-4-ol 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 1,3,4,5-tetrahydro-[1,4]thiazepino[4,3-a]benzimidazol-4-ol?
The IUPAC name of 1,3,4,5-tetrahydro-[1,4]thiazepino[4,3-a]benzimidazol-4-ol (CID 3159969) is 1,3,4,5-tetrahydro-[1,4]thiazepino[4,3-a]benzimidazol-4-ol.
What is the SMILES notation for 1,3,4,5-tetrahydro-[1,4]thiazepino[4,3-a]benzimidazol-4-ol?
The canonical SMILES for 1,3,4,5-tetrahydro-[1,4]thiazepino[4,3-a]benzimidazol-4-ol is OC1CSCc2nc3ccccc3n2C1.
What is the InChIKey of 1,3,4,5-tetrahydro-[1,4]thiazepino[4,3-a]benzimidazol-4-ol?
The InChIKey is OFGGNXUYOOTKGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2OS/c14-8-5-13-10-4-2-1-3-9(10)12-11(13)7-15-6-8/h1-4,8,14H,5-7H2.
What are the key properties of 1,3,4,5-tetrahydro-[1,4]thiazepino[4,3-a]benzimidazol-4-ol?
1,3,4,5-tetrahydro-[1,4]thiazepino[4,3-a]benzimidazol-4-ol has a molecular weight of 220.30 g/mol, XLogP of 1.64, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,4,5-tetrahydro-[1,4]thiazepino[4,3-a]benzimidazol-4-ol is sourced from PubChem (CID 3159969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).