N-[[3-(4-hydroxyphenyl)sulfanylphenyl]methyl]-6-oxo-5H-benzo[b][1,4]benzoxazepine-3-carboxamide

C27H20N2O4S — CID 126716796

IUPACN-[[3-(4-hydroxyphenyl)sulfanylphenyl]methyl]-6-oxo-5H-benzo[b][1,4]benzoxazepine-3-carboxamide
SMILESO=C(NCc1cccc(Sc2ccc(O)cc2)c1)c1ccc2c(c1)NC(=O)c1ccccc1O2
InChIInChI=1S/C27H20N2O4S/c30-19-9-11-20(12-10-19)34-21-5-3-4-17(14-21)16-28-26(31)18-8-13-25-23(15-18)29-27(32)22-6-1-2-7-24(22)33-25/h1-15,30H,16H2,(H,28,31)(H,29,32)
InChIKeyQDKADLDROGBCFN-UHFFFAOYSA-N
MW468.53 g/mol
LogP5.83
Rot. Bonds5

About N-[[3-(4-hydroxyphenyl)sulfanylphenyl]methyl]-6-oxo-5H-benzo[b][1,4]benzoxazepine-3-carboxamide

N-[[3-(4-hydroxyphenyl)sulfanylphenyl]methyl]-6-oxo-5H-benzo[b][1,4]benzoxazepine-3-carboxamide (PubChem CID 126716796) has the molecular formula C27H20N2O4S and a molecular weight of 468.53 g/mol. Its IUPAC name is N-[[3-(4-hydroxyphenyl)sulfanylphenyl]methyl]-6-oxo-5H-benzo[b][1,4]benzoxazepine-3-carboxamide.

Molecular Properties

Compound NameN-[[3-(4-hydroxyphenyl)sulfanylphenyl]methyl]-6-oxo-5H-benzo[b][1,4]benzoxazepine-3-carboxamide
PubChem CID126716796
Molecular FormulaC27H20N2O4S
Molecular Weight468.53 g/mol
Exact Mass468.11
IUPAC NameN-[[3-(4-hydroxyphenyl)sulfanylphenyl]methyl]-6-oxo-5H-benzo[b][1,4]benzoxazepine-3-carboxamide
SMILESO=C(NCc1cccc(Sc2ccc(O)cc2)c1)c1ccc2c(c1)NC(=O)c1ccccc1O2
InChIInChI=1S/C27H20N2O4S/c30-19-9-11-20(12-10-19)34-21-5-3-4-17(14-21)16-28-26(31)18-8-13-25-23(15-18)29-27(32)22-6-1-2-7-24(22)33-25/h1-15,30H,16H2,(H,28,31)(H,29,32)
InChIKeyQDKADLDROGBCFN-UHFFFAOYSA-N
XLogP5.83
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.53
LogP ≤ 55.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[3-[(3-hydroxyphenyl)methyl]phenyl]methyl]-6-oxo-5H-benzo[b][1,4]benzoxazepine-3-carboxamide
CID 126716799
N-[[6-[(4-hydroxyphenyl)methyl]-3-pyridinyl]methyl]-6-oxo-5H-benzo[b][1,4]benzoxazepine-3-carboxamide
CID 126696861
6-oxo-N-(pyrimidin-5-ylmethyl)-5H-benzo[b][1,4]benzoxazepine-3-carboxamide
CID 118373646
N-[[3-[3-(hydroxymethyl)phenyl]sulfanylphenyl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 140910700
N-[[2-(3,5-difluoro-4-hydroxyphenyl)-1,3-thiazol-5-yl]methyl]-6-oxo-5H-benzo[b][1,4]benzoxazepine-3-carboxamide
CID 137170118
tert-butyl N-[[4-[5-[[(6-oxo-5H-benzo[b][1,4]benzoxazepine-3-carbonyl)amino]methyl]-1,3-thiazol-2-yl]phenyl]methyl]carbamate
CID 126719717
N-[[2-(4-aminooxyphenyl)-1,3-thiazol-5-yl]methyl]-6-oxo-5H-benzo[b][1,4]benzoxazepine-3-carboxamide
CID 140907516
6-oxo-N-[[2-(2-oxo-1H-pyrimidin-5-yl)-1,3-thiazol-5-yl]methyl]-5H-benzo[b][1,4]benzoxazepine-3-carboxamide
CID 126719518
N-(1,3-benzodioxol-5-ylmethyl)-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 4167770
N-[[2-[2-(oxan-2-yloxy)ethoxy]-1,3-thiazol-5-yl]methyl]-6-oxo-5H-benzo[b][1,4]benzoxazepine-3-carboxamide
CID 135323488
N-[[2-(2-fluoro-4-hydroxyphenyl)pyrimidin-5-yl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 139436453
N-[[6-(4-hydroxyphenyl)-3-pyridinyl]methyl]-6,11-dioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 163607024

Frequently Asked Questions

What is the IUPAC name of N-[[3-(4-hydroxyphenyl)sulfanylphenyl]methyl]-6-oxo-5H-benzo[b][1,4]benzoxazepine-3-carboxamide?
The IUPAC name of N-[[3-(4-hydroxyphenyl)sulfanylphenyl]methyl]-6-oxo-5H-benzo[b][1,4]benzoxazepine-3-carboxamide (CID 126716796) is N-[[3-(4-hydroxyphenyl)sulfanylphenyl]methyl]-6-oxo-5H-benzo[b][1,4]benzoxazepine-3-carboxamide.
What is the SMILES notation for N-[[3-(4-hydroxyphenyl)sulfanylphenyl]methyl]-6-oxo-5H-benzo[b][1,4]benzoxazepine-3-carboxamide?
The canonical SMILES for N-[[3-(4-hydroxyphenyl)sulfanylphenyl]methyl]-6-oxo-5H-benzo[b][1,4]benzoxazepine-3-carboxamide is O=C(NCc1cccc(Sc2ccc(O)cc2)c1)c1ccc2c(c1)NC(=O)c1ccccc1O2.
What is the InChIKey of N-[[3-(4-hydroxyphenyl)sulfanylphenyl]methyl]-6-oxo-5H-benzo[b][1,4]benzoxazepine-3-carboxamide?
The InChIKey is QDKADLDROGBCFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20N2O4S/c30-19-9-11-20(12-10-19)34-21-5-3-4-17(14-21)16-28-26(31)18-8-13-25-23(15-18)29-27(32)22-6-1-2-7-24(22)33-25/h1-15,30H,16H2,(H,28,31)(H,29,32).
What are the key properties of N-[[3-(4-hydroxyphenyl)sulfanylphenyl]methyl]-6-oxo-5H-benzo[b][1,4]benzoxazepine-3-carboxamide?
N-[[3-(4-hydroxyphenyl)sulfanylphenyl]methyl]-6-oxo-5H-benzo[b][1,4]benzoxazepine-3-carboxamide has a molecular weight of 468.53 g/mol, XLogP of 5.83, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(4-hydroxyphenyl)sulfanylphenyl]methyl]-6-oxo-5H-benzo[b][1,4]benzoxazepine-3-carboxamide is sourced from PubChem (CID 126716796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).