1-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)-2-(thian-4-yl)ethanone

C16H22N2OS — CID 83136373

IUPAC1-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)-2-(thian-4-yl)ethanone
SMILESO=C(CC1CCSCC1)N1CCNCc2ccccc21
InChIInChI=1S/C16H22N2OS/c19-16(11-13-5-9-20-10-6-13)18-8-7-17-12-14-3-1-2-4-15(14)18/h1-4,13,17H,5-12H2
InChIKeyIQDZLUDKUFPFOM-UHFFFAOYSA-N
MW290.43 g/mol
LogP2.66
Rot. Bonds2

About 1-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)-2-(thian-4-yl)ethanone

1-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)-2-(thian-4-yl)ethanone (PubChem CID 83136373) has the molecular formula C16H22N2OS and a molecular weight of 290.43 g/mol. Its IUPAC name is 1-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)-2-(thian-4-yl)ethanone.

Molecular Properties

Compound Name1-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)-2-(thian-4-yl)ethanone
PubChem CID83136373
Molecular FormulaC16H22N2OS
Molecular Weight290.43 g/mol
Exact Mass290.15
IUPAC Name1-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)-2-(thian-4-yl)ethanone
SMILESO=C(CC1CCSCC1)N1CCNCc2ccccc21
InChIInChI=1S/C16H22N2OS/c19-16(11-13-5-9-20-10-6-13)18-8-7-17-12-14-3-1-2-4-15(14)18/h1-4,13,17H,5-12H2
InChIKeyIQDZLUDKUFPFOM-UHFFFAOYSA-N
XLogP2.66
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.43
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)-2-(thian-4-yl)ethanone 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-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)-2-(thian-4-yl)ethanone?
The IUPAC name of 1-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)-2-(thian-4-yl)ethanone (CID 83136373) is 1-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)-2-(thian-4-yl)ethanone.
What is the SMILES notation for 1-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)-2-(thian-4-yl)ethanone?
The canonical SMILES for 1-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)-2-(thian-4-yl)ethanone is O=C(CC1CCSCC1)N1CCNCc2ccccc21.
What is the InChIKey of 1-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)-2-(thian-4-yl)ethanone?
The InChIKey is IQDZLUDKUFPFOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2OS/c19-16(11-13-5-9-20-10-6-13)18-8-7-17-12-14-3-1-2-4-15(14)18/h1-4,13,17H,5-12H2.
What are the key properties of 1-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)-2-(thian-4-yl)ethanone?
1-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)-2-(thian-4-yl)ethanone has a molecular weight of 290.43 g/mol, XLogP of 2.66, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)-2-(thian-4-yl)ethanone is sourced from PubChem (CID 83136373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).