4-[8-methoxy-4-methyl-3-(1,3-thiazol-2-yl)-4,5-dihydro-2,3-benzodiazepin-1-yl]aniline

C20H20N4OS — CID 22565503

IUPAC4-[8-methoxy-4-methyl-3-(1,3-thiazol-2-yl)-4,5-dihydro-2,3-benzodiazepin-1-yl]aniline
SMILESCOc1ccc2c(c1)C(c1ccc(N)cc1)=NN(c1nccs1)C(C)C2
InChIInChI=1S/C20H20N4OS/c1-13-11-15-5-8-17(25-2)12-18(15)19(14-3-6-16(21)7-4-14)23-24(13)20-22-9-10-26-20/h3-10,12-13H,11,21H2,1-2H3
InChIKeyHXRVYMPYVDAVGY-UHFFFAOYSA-N
MW364.47 g/mol
LogP3.94
Rot. Bonds3

About 4-[8-methoxy-4-methyl-3-(1,3-thiazol-2-yl)-4,5-dihydro-2,3-benzodiazepin-1-yl]aniline

4-[8-methoxy-4-methyl-3-(1,3-thiazol-2-yl)-4,5-dihydro-2,3-benzodiazepin-1-yl]aniline (PubChem CID 22565503) has the molecular formula C20H20N4OS and a molecular weight of 364.47 g/mol. Its IUPAC name is 4-[8-methoxy-4-methyl-3-(1,3-thiazol-2-yl)-4,5-dihydro-2,3-benzodiazepin-1-yl]aniline.

Molecular Properties

Compound Name4-[8-methoxy-4-methyl-3-(1,3-thiazol-2-yl)-4,5-dihydro-2,3-benzodiazepin-1-yl]aniline
PubChem CID22565503
Molecular FormulaC20H20N4OS
Molecular Weight364.47 g/mol
Exact Mass364.14
IUPAC Name4-[8-methoxy-4-methyl-3-(1,3-thiazol-2-yl)-4,5-dihydro-2,3-benzodiazepin-1-yl]aniline
SMILESCOc1ccc2c(c1)C(c1ccc(N)cc1)=NN(c1nccs1)C(C)C2
InChIInChI=1S/C20H20N4OS/c1-13-11-15-5-8-17(25-2)12-18(15)19(14-3-6-16(21)7-4-14)23-24(13)20-22-9-10-26-20/h3-10,12-13H,11,21H2,1-2H3
InChIKeyHXRVYMPYVDAVGY-UHFFFAOYSA-N
XLogP3.94
TPSA63.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.47
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 4-[8-methoxy-4-methyl-3-(1,3-thiazol-2-yl)-4,5-dihydro-2,3-benzodiazepin-1-yl]aniline 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 4-[8-methoxy-4-methyl-3-(1,3-thiazol-2-yl)-4,5-dihydro-2,3-benzodiazepin-1-yl]aniline?
The IUPAC name of 4-[8-methoxy-4-methyl-3-(1,3-thiazol-2-yl)-4,5-dihydro-2,3-benzodiazepin-1-yl]aniline (CID 22565503) is 4-[8-methoxy-4-methyl-3-(1,3-thiazol-2-yl)-4,5-dihydro-2,3-benzodiazepin-1-yl]aniline.
What is the SMILES notation for 4-[8-methoxy-4-methyl-3-(1,3-thiazol-2-yl)-4,5-dihydro-2,3-benzodiazepin-1-yl]aniline?
The canonical SMILES for 4-[8-methoxy-4-methyl-3-(1,3-thiazol-2-yl)-4,5-dihydro-2,3-benzodiazepin-1-yl]aniline is COc1ccc2c(c1)C(c1ccc(N)cc1)=NN(c1nccs1)C(C)C2.
What is the InChIKey of 4-[8-methoxy-4-methyl-3-(1,3-thiazol-2-yl)-4,5-dihydro-2,3-benzodiazepin-1-yl]aniline?
The InChIKey is HXRVYMPYVDAVGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4OS/c1-13-11-15-5-8-17(25-2)12-18(15)19(14-3-6-16(21)7-4-14)23-24(13)20-22-9-10-26-20/h3-10,12-13H,11,21H2,1-2H3.
What are the key properties of 4-[8-methoxy-4-methyl-3-(1,3-thiazol-2-yl)-4,5-dihydro-2,3-benzodiazepin-1-yl]aniline?
4-[8-methoxy-4-methyl-3-(1,3-thiazol-2-yl)-4,5-dihydro-2,3-benzodiazepin-1-yl]aniline has a molecular weight of 364.47 g/mol, XLogP of 3.94, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-methoxy-4-methyl-3-(1,3-thiazol-2-yl)-4,5-dihydro-2,3-benzodiazepin-1-yl]aniline is sourced from PubChem (CID 22565503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).