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

C11H13ClN2OS — CID 21441786

IUPAC1,3,4,5-tetrahydro-[1,4]thiazepino[4,3-a]benzimidazol-4-ol;hydrochloride
SMILESCl.OC1CSCc2nc3ccccc3n2C1
InChIInChI=1S/C11H12N2OS.ClH/c14-8-5-13-10-4-2-1-3-9(10)12-11(13)7-15-6-8;/h1-4,8,14H,5-7H2;1H
InChIKeyGHYUKDLKINVABT-UHFFFAOYSA-N
MW256.76 g/mol
LogP2.07
Rot. Bonds

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

1,3,4,5-tetrahydro-[1,4]thiazepino[4,3-a]benzimidazol-4-ol;hydrochloride (PubChem CID 21441786) has the molecular formula C11H13ClN2OS and a molecular weight of 256.76 g/mol. Its IUPAC name is 1,3,4,5-tetrahydro-[1,4]thiazepino[4,3-a]benzimidazol-4-ol;hydrochloride.

Molecular Properties

Compound Name1,3,4,5-tetrahydro-[1,4]thiazepino[4,3-a]benzimidazol-4-ol;hydrochloride
PubChem CID21441786
Molecular FormulaC11H13ClN2OS
Molecular Weight256.76 g/mol
Exact Mass256.04
IUPAC Name1,3,4,5-tetrahydro-[1,4]thiazepino[4,3-a]benzimidazol-4-ol;hydrochloride
SMILESCl.OC1CSCc2nc3ccccc3n2C1
InChIInChI=1S/C11H12N2OS.ClH/c14-8-5-13-10-4-2-1-3-9(10)12-11(13)7-15-6-8;/h1-4,8,14H,5-7H2;1H
InChIKeyGHYUKDLKINVABT-UHFFFAOYSA-N
XLogP2.07
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.76
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,3,4,5-tetrahydro-[1,4]thiazepino[4,3-a]benzimidazol-4-ol;hydrochloride?
The IUPAC name of 1,3,4,5-tetrahydro-[1,4]thiazepino[4,3-a]benzimidazol-4-ol;hydrochloride (CID 21441786) is 1,3,4,5-tetrahydro-[1,4]thiazepino[4,3-a]benzimidazol-4-ol;hydrochloride.
What is the SMILES notation for 1,3,4,5-tetrahydro-[1,4]thiazepino[4,3-a]benzimidazol-4-ol;hydrochloride?
The canonical SMILES for 1,3,4,5-tetrahydro-[1,4]thiazepino[4,3-a]benzimidazol-4-ol;hydrochloride is Cl.OC1CSCc2nc3ccccc3n2C1.
What is the InChIKey of 1,3,4,5-tetrahydro-[1,4]thiazepino[4,3-a]benzimidazol-4-ol;hydrochloride?
The InChIKey is GHYUKDLKINVABT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2OS.ClH/c14-8-5-13-10-4-2-1-3-9(10)12-11(13)7-15-6-8;/h1-4,8,14H,5-7H2;1H.
What are the key properties of 1,3,4,5-tetrahydro-[1,4]thiazepino[4,3-a]benzimidazol-4-ol;hydrochloride?
1,3,4,5-tetrahydro-[1,4]thiazepino[4,3-a]benzimidazol-4-ol;hydrochloride has a molecular weight of 256.76 g/mol, XLogP of 2.07, 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;hydrochloride is sourced from PubChem (CID 21441786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).