2-(7-oxo-6-thiophen-2-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl)-N-(1,3-thiazol-2-yl)acetamide

C22H20N4O2S2 — CID 46367015

IUPAC2-(7-oxo-6-thiophen-2-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl)-N-(1,3-thiazol-2-yl)acetamide
SMILESO=C(CN1c2ccccc2NC2=C(C(=O)CCC2)C1c1cccs1)Nc1nccs1
InChIInChI=1S/C22H20N4O2S2/c27-17-8-3-6-15-20(17)21(18-9-4-11-29-18)26(16-7-2-1-5-14(16)24-15)13-19(28)25-22-23-10-12-30-22/h1-2,4-5,7,9-12,21,24H,3,6,8,13H2,(H,23,25,28)
InChIKeyKZCOELMAWXJVJJ-UHFFFAOYSA-N
MW436.56 g/mol
LogP4.82
Rot. Bonds4

About 2-(7-oxo-6-thiophen-2-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl)-N-(1,3-thiazol-2-yl)acetamide

2-(7-oxo-6-thiophen-2-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl)-N-(1,3-thiazol-2-yl)acetamide (PubChem CID 46367015) has the molecular formula C22H20N4O2S2 and a molecular weight of 436.56 g/mol. Its IUPAC name is 2-(7-oxo-6-thiophen-2-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl)-N-(1,3-thiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-(7-oxo-6-thiophen-2-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl)-N-(1,3-thiazol-2-yl)acetamide
PubChem CID46367015
Molecular FormulaC22H20N4O2S2
Molecular Weight436.56 g/mol
Exact Mass436.10
IUPAC Name2-(7-oxo-6-thiophen-2-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl)-N-(1,3-thiazol-2-yl)acetamide
SMILESO=C(CN1c2ccccc2NC2=C(C(=O)CCC2)C1c1cccs1)Nc1nccs1
InChIInChI=1S/C22H20N4O2S2/c27-17-8-3-6-15-20(17)21(18-9-4-11-29-18)26(16-7-2-1-5-14(16)24-15)13-19(28)25-22-23-10-12-30-22/h1-2,4-5,7,9-12,21,24H,3,6,8,13H2,(H,23,25,28)
InChIKeyKZCOELMAWXJVJJ-UHFFFAOYSA-N
XLogP4.82
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.56
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-(7-oxo-6-thiophen-2-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl)-N-(1,3-thiazol-2-yl)acetamide 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 2-(7-oxo-6-thiophen-2-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl)-N-(1,3-thiazol-2-yl)acetamide?
The IUPAC name of 2-(7-oxo-6-thiophen-2-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl)-N-(1,3-thiazol-2-yl)acetamide (CID 46367015) is 2-(7-oxo-6-thiophen-2-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl)-N-(1,3-thiazol-2-yl)acetamide.
What is the SMILES notation for 2-(7-oxo-6-thiophen-2-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl)-N-(1,3-thiazol-2-yl)acetamide?
The canonical SMILES for 2-(7-oxo-6-thiophen-2-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl)-N-(1,3-thiazol-2-yl)acetamide is O=C(CN1c2ccccc2NC2=C(C(=O)CCC2)C1c1cccs1)Nc1nccs1.
What is the InChIKey of 2-(7-oxo-6-thiophen-2-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl)-N-(1,3-thiazol-2-yl)acetamide?
The InChIKey is KZCOELMAWXJVJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O2S2/c27-17-8-3-6-15-20(17)21(18-9-4-11-29-18)26(16-7-2-1-5-14(16)24-15)13-19(28)25-22-23-10-12-30-22/h1-2,4-5,7,9-12,21,24H,3,6,8,13H2,(H,23,25,28).
What are the key properties of 2-(7-oxo-6-thiophen-2-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl)-N-(1,3-thiazol-2-yl)acetamide?
2-(7-oxo-6-thiophen-2-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl)-N-(1,3-thiazol-2-yl)acetamide has a molecular weight of 436.56 g/mol, XLogP of 4.82, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-oxo-6-thiophen-2-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl)-N-(1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 46367015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).