4-phenyl-N-(thiophen-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide

C21H20N2O2S — CID 134808464

IUPAC4-phenyl-N-(thiophen-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
SMILESO=C(NCc1cccs1)c1ccc2c(c1)OCCN(c1ccccc1)C2
InChIInChI=1S/C21H20N2O2S/c24-21(22-14-19-7-4-12-26-19)16-8-9-17-15-23(10-11-25-20(17)13-16)18-5-2-1-3-6-18/h1-9,12-13H,10-11,14-15H2,(H,22,24)
InChIKeyQUPOQRMDBMWHEX-UHFFFAOYSA-N
MW364.47 g/mol
LogP4.08
Rot. Bonds4

About 4-phenyl-N-(thiophen-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide

4-phenyl-N-(thiophen-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide (PubChem CID 134808464) has the molecular formula C21H20N2O2S and a molecular weight of 364.47 g/mol. Its IUPAC name is 4-phenyl-N-(thiophen-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide.

Molecular Properties

Compound Name4-phenyl-N-(thiophen-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
PubChem CID134808464
Molecular FormulaC21H20N2O2S
Molecular Weight364.47 g/mol
Exact Mass364.12
IUPAC Name4-phenyl-N-(thiophen-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
SMILESO=C(NCc1cccs1)c1ccc2c(c1)OCCN(c1ccccc1)C2
InChIInChI=1S/C21H20N2O2S/c24-21(22-14-19-7-4-12-26-19)16-8-9-17-15-23(10-11-25-20(17)13-16)18-5-2-1-3-6-18/h1-9,12-13H,10-11,14-15H2,(H,22,24)
InChIKeyQUPOQRMDBMWHEX-UHFFFAOYSA-N
XLogP4.08
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.47
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-phenyl-N-(thiophen-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide 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-phenyl-N-(thiophen-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide?
The IUPAC name of 4-phenyl-N-(thiophen-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide (CID 134808464) is 4-phenyl-N-(thiophen-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide.
What is the SMILES notation for 4-phenyl-N-(thiophen-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide?
The canonical SMILES for 4-phenyl-N-(thiophen-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide is O=C(NCc1cccs1)c1ccc2c(c1)OCCN(c1ccccc1)C2.
What is the InChIKey of 4-phenyl-N-(thiophen-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide?
The InChIKey is QUPOQRMDBMWHEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O2S/c24-21(22-14-19-7-4-12-26-19)16-8-9-17-15-23(10-11-25-20(17)13-16)18-5-2-1-3-6-18/h1-9,12-13H,10-11,14-15H2,(H,22,24).
What are the key properties of 4-phenyl-N-(thiophen-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide?
4-phenyl-N-(thiophen-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide has a molecular weight of 364.47 g/mol, XLogP of 4.08, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-N-(thiophen-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide is sourced from PubChem (CID 134808464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).