N-[[2-(4-aminooxyphenyl)-1,3-thiazol-5-yl]methyl]-6-oxo-5H-benzo[b][1,4]benzoxazepine-3-carboxamide

C24H18N4O4S — CID 140907516

IUPACN-[[2-(4-aminooxyphenyl)-1,3-thiazol-5-yl]methyl]-6-oxo-5H-benzo[b][1,4]benzoxazepine-3-carboxamide
SMILESNOc1ccc(-c2ncc(CNC(=O)c3ccc4c(c3)NC(=O)c3ccccc3O4)s2)cc1
InChIInChI=1S/C24H18N4O4S/c25-32-16-8-5-14(6-9-16)24-27-13-17(33-24)12-26-22(29)15-7-10-21-19(11-15)28-23(30)18-3-1-2-4-20(18)31-21/h1-11,13H,12,25H2,(H,26,29)(H,28,30)
InChIKeyJBPSAZZOSPUCMT-UHFFFAOYSA-N
MW458.50 g/mol
LogP4.35
Rot. Bonds5

About N-[[2-(4-aminooxyphenyl)-1,3-thiazol-5-yl]methyl]-6-oxo-5H-benzo[b][1,4]benzoxazepine-3-carboxamide

N-[[2-(4-aminooxyphenyl)-1,3-thiazol-5-yl]methyl]-6-oxo-5H-benzo[b][1,4]benzoxazepine-3-carboxamide (PubChem CID 140907516) has the molecular formula C24H18N4O4S and a molecular weight of 458.50 g/mol. Its IUPAC name is N-[[2-(4-aminooxyphenyl)-1,3-thiazol-5-yl]methyl]-6-oxo-5H-benzo[b][1,4]benzoxazepine-3-carboxamide.

Molecular Properties

Compound NameN-[[2-(4-aminooxyphenyl)-1,3-thiazol-5-yl]methyl]-6-oxo-5H-benzo[b][1,4]benzoxazepine-3-carboxamide
PubChem CID140907516
Molecular FormulaC24H18N4O4S
Molecular Weight458.50 g/mol
Exact Mass458.10
IUPAC NameN-[[2-(4-aminooxyphenyl)-1,3-thiazol-5-yl]methyl]-6-oxo-5H-benzo[b][1,4]benzoxazepine-3-carboxamide
SMILESNOc1ccc(-c2ncc(CNC(=O)c3ccc4c(c3)NC(=O)c3ccccc3O4)s2)cc1
InChIInChI=1S/C24H18N4O4S/c25-32-16-8-5-14(6-9-16)24-27-13-17(33-24)12-26-22(29)15-7-10-21-19(11-15)28-23(30)18-3-1-2-4-20(18)31-21/h1-11,13H,12,25H2,(H,26,29)(H,28,30)
InChIKeyJBPSAZZOSPUCMT-UHFFFAOYSA-N
XLogP4.35
TPSA115.57 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.50
LogP ≤ 54.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[2-(4-aminooxyphenyl)-1,3-thiazol-5-yl]methyl]-6-oxo-5H-benzo[b][1,4]benzoxazepine-3-carboxamide?
The IUPAC name of N-[[2-(4-aminooxyphenyl)-1,3-thiazol-5-yl]methyl]-6-oxo-5H-benzo[b][1,4]benzoxazepine-3-carboxamide (CID 140907516) is N-[[2-(4-aminooxyphenyl)-1,3-thiazol-5-yl]methyl]-6-oxo-5H-benzo[b][1,4]benzoxazepine-3-carboxamide.
What is the SMILES notation for N-[[2-(4-aminooxyphenyl)-1,3-thiazol-5-yl]methyl]-6-oxo-5H-benzo[b][1,4]benzoxazepine-3-carboxamide?
The canonical SMILES for N-[[2-(4-aminooxyphenyl)-1,3-thiazol-5-yl]methyl]-6-oxo-5H-benzo[b][1,4]benzoxazepine-3-carboxamide is NOc1ccc(-c2ncc(CNC(=O)c3ccc4c(c3)NC(=O)c3ccccc3O4)s2)cc1.
What is the InChIKey of N-[[2-(4-aminooxyphenyl)-1,3-thiazol-5-yl]methyl]-6-oxo-5H-benzo[b][1,4]benzoxazepine-3-carboxamide?
The InChIKey is JBPSAZZOSPUCMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N4O4S/c25-32-16-8-5-14(6-9-16)24-27-13-17(33-24)12-26-22(29)15-7-10-21-19(11-15)28-23(30)18-3-1-2-4-20(18)31-21/h1-11,13H,12,25H2,(H,26,29)(H,28,30).
What are the key properties of N-[[2-(4-aminooxyphenyl)-1,3-thiazol-5-yl]methyl]-6-oxo-5H-benzo[b][1,4]benzoxazepine-3-carboxamide?
N-[[2-(4-aminooxyphenyl)-1,3-thiazol-5-yl]methyl]-6-oxo-5H-benzo[b][1,4]benzoxazepine-3-carboxamide has a molecular weight of 458.50 g/mol, XLogP of 4.35, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(4-aminooxyphenyl)-1,3-thiazol-5-yl]methyl]-6-oxo-5H-benzo[b][1,4]benzoxazepine-3-carboxamide is sourced from PubChem (CID 140907516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).