1-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]-3,5-dihydro-2H-4,1-benzoxazepine

C17H16N2OS2 — CID 119050541

IUPAC1-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]-3,5-dihydro-2H-4,1-benzoxazepine
SMILESc1csc(-c2nc(CN3CCOCc4ccccc43)cs2)c1
InChIInChI=1S/C17H16N2OS2/c1-2-5-15-13(4-1)11-20-8-7-19(15)10-14-12-22-17(18-14)16-6-3-9-21-16/h1-6,9,12H,7-8,10-11H2
InChIKeyNDGHQTGSFOWSDL-UHFFFAOYSA-N
MW328.46 g/mol
LogP4.41
Rot. Bonds3

About 1-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]-3,5-dihydro-2H-4,1-benzoxazepine

1-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]-3,5-dihydro-2H-4,1-benzoxazepine (PubChem CID 119050541) has the molecular formula C17H16N2OS2 and a molecular weight of 328.46 g/mol. Its IUPAC name is 1-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]-3,5-dihydro-2H-4,1-benzoxazepine.

Molecular Properties

Compound Name1-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]-3,5-dihydro-2H-4,1-benzoxazepine
PubChem CID119050541
Molecular FormulaC17H16N2OS2
Molecular Weight328.46 g/mol
Exact Mass328.07
IUPAC Name1-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]-3,5-dihydro-2H-4,1-benzoxazepine
SMILESc1csc(-c2nc(CN3CCOCc4ccccc43)cs2)c1
InChIInChI=1S/C17H16N2OS2/c1-2-5-15-13(4-1)11-20-8-7-19(15)10-14-12-22-17(18-14)16-6-3-9-21-16/h1-6,9,12H,7-8,10-11H2
InChIKeyNDGHQTGSFOWSDL-UHFFFAOYSA-N
XLogP4.41
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.46
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]-3,5-dihydro-2H-4,1-benzoxazepine 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-thiophen-2-yl-1,3-thiazol-4-yl)methyl]-3,5-dihydro-2H-4,1-benzoxazepine?
The IUPAC name of 1-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]-3,5-dihydro-2H-4,1-benzoxazepine (CID 119050541) is 1-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]-3,5-dihydro-2H-4,1-benzoxazepine.
What is the SMILES notation for 1-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]-3,5-dihydro-2H-4,1-benzoxazepine?
The canonical SMILES for 1-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]-3,5-dihydro-2H-4,1-benzoxazepine is c1csc(-c2nc(CN3CCOCc4ccccc43)cs2)c1.
What is the InChIKey of 1-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]-3,5-dihydro-2H-4,1-benzoxazepine?
The InChIKey is NDGHQTGSFOWSDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2OS2/c1-2-5-15-13(4-1)11-20-8-7-19(15)10-14-12-22-17(18-14)16-6-3-9-21-16/h1-6,9,12H,7-8,10-11H2.
What are the key properties of 1-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]-3,5-dihydro-2H-4,1-benzoxazepine?
1-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]-3,5-dihydro-2H-4,1-benzoxazepine has a molecular weight of 328.46 g/mol, XLogP of 4.41, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]-3,5-dihydro-2H-4,1-benzoxazepine is sourced from PubChem (CID 119050541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).