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

C15H18N2O3S2 — CID 71925959

IUPAC4-[[2-(methylsulfonylmethyl)-1,3-thiazol-4-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine
SMILESCS(=O)(=O)Cc1nc(CN2CCOc3ccccc3C2)cs1
InChIInChI=1S/C15H18N2O3S2/c1-22(18,19)11-15-16-13(10-21-15)9-17-6-7-20-14-5-3-2-4-12(14)8-17/h2-5,10H,6-9,11H2,1H3
InChIKeyDXCMOYAEQLBRHF-UHFFFAOYSA-N
MW338.45 g/mol
LogP2.08
Rot. Bonds4

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

4-[[2-(methylsulfonylmethyl)-1,3-thiazol-4-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine (PubChem CID 71925959) has the molecular formula C15H18N2O3S2 and a molecular weight of 338.45 g/mol. Its IUPAC name is 4-[[2-(methylsulfonylmethyl)-1,3-thiazol-4-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine.

Molecular Properties

Compound Name4-[[2-(methylsulfonylmethyl)-1,3-thiazol-4-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine
PubChem CID71925959
Molecular FormulaC15H18N2O3S2
Molecular Weight338.45 g/mol
Exact Mass338.08
IUPAC Name4-[[2-(methylsulfonylmethyl)-1,3-thiazol-4-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine
SMILESCS(=O)(=O)Cc1nc(CN2CCOc3ccccc3C2)cs1
InChIInChI=1S/C15H18N2O3S2/c1-22(18,19)11-15-16-13(10-21-15)9-17-6-7-20-14-5-3-2-4-12(14)8-17/h2-5,10H,6-9,11H2,1H3
InChIKeyDXCMOYAEQLBRHF-UHFFFAOYSA-N
XLogP2.08
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-[[2-(methylsulfonylmethyl)-1,3-thiazol-4-yl]methyl]-3,5-dihydro-2H-1,4-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 4-[[2-(methylsulfonylmethyl)-1,3-thiazol-4-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine?
The IUPAC name of 4-[[2-(methylsulfonylmethyl)-1,3-thiazol-4-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine (CID 71925959) is 4-[[2-(methylsulfonylmethyl)-1,3-thiazol-4-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine.
What is the SMILES notation for 4-[[2-(methylsulfonylmethyl)-1,3-thiazol-4-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine?
The canonical SMILES for 4-[[2-(methylsulfonylmethyl)-1,3-thiazol-4-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine is CS(=O)(=O)Cc1nc(CN2CCOc3ccccc3C2)cs1.
What is the InChIKey of 4-[[2-(methylsulfonylmethyl)-1,3-thiazol-4-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine?
The InChIKey is DXCMOYAEQLBRHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3S2/c1-22(18,19)11-15-16-13(10-21-15)9-17-6-7-20-14-5-3-2-4-12(14)8-17/h2-5,10H,6-9,11H2,1H3.
What are the key properties of 4-[[2-(methylsulfonylmethyl)-1,3-thiazol-4-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine?
4-[[2-(methylsulfonylmethyl)-1,3-thiazol-4-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine has a molecular weight of 338.45 g/mol, XLogP of 2.08, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(methylsulfonylmethyl)-1,3-thiazol-4-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine is sourced from PubChem (CID 71925959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).