N-[[6-(4-hydroxyphenyl)-3-pyridinyl]methyl]-6,11-dioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide

C26H19N3O4S — CID 163607024

IUPACN-[[6-(4-hydroxyphenyl)-3-pyridinyl]methyl]-6,11-dioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
SMILESO=C(NCc1ccc(-c2ccc(O)cc2)nc1)c1ccc2c(c1)NC(=O)c1ccccc1S2=O
InChIInChI=1S/C26H19N3O4S/c30-19-9-6-17(7-10-19)21-11-5-16(14-27-21)15-28-25(31)18-8-12-24-22(13-18)29-26(32)20-3-1-2-4-23(20)34(24)33/h1-14,30H,15H2,(H,28,31)(H,29,32)
InChIKeyHCQVIQYGLDUOCS-UHFFFAOYSA-N
MW469.52 g/mol
LogP4.12
Rot. Bonds4

About N-[[6-(4-hydroxyphenyl)-3-pyridinyl]methyl]-6,11-dioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide

N-[[6-(4-hydroxyphenyl)-3-pyridinyl]methyl]-6,11-dioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 163607024) has the molecular formula C26H19N3O4S and a molecular weight of 469.52 g/mol. Its IUPAC name is N-[[6-(4-hydroxyphenyl)-3-pyridinyl]methyl]-6,11-dioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

Compound NameN-[[6-(4-hydroxyphenyl)-3-pyridinyl]methyl]-6,11-dioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
PubChem CID163607024
Molecular FormulaC26H19N3O4S
Molecular Weight469.52 g/mol
Exact Mass469.11
IUPAC NameN-[[6-(4-hydroxyphenyl)-3-pyridinyl]methyl]-6,11-dioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
SMILESO=C(NCc1ccc(-c2ccc(O)cc2)nc1)c1ccc2c(c1)NC(=O)c1ccccc1S2=O
InChIInChI=1S/C26H19N3O4S/c30-19-9-6-17(7-10-19)21-11-5-16(14-27-21)15-28-25(31)18-8-12-24-22(13-18)29-26(32)20-3-1-2-4-23(20)34(24)33/h1-14,30H,15H2,(H,28,31)(H,29,32)
InChIKeyHCQVIQYGLDUOCS-UHFFFAOYSA-N
XLogP4.12
TPSA108.39 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.52
LogP ≤ 54.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze N-[[6-(4-hydroxyphenyl)-3-pyridinyl]methyl]-6,11-dioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide with MolForge

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Related Compounds

6,11-dioxo-N-[2-(4-phenylphenyl)ethyl]-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 118373584
N-[[6-(3-fluoro-4-hydroxyphenyl)-3-pyridinyl]methyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 166957498
N-[[6-[(4-hydroxyphenyl)methyl]-3-pyridinyl]methyl]-6-oxo-5H-benzo[b][1,4]benzoxazepine-3-carboxamide
CID 126696861
(11Z)-11-ethylidene-6-oxo-N-[(2-pyridin-4-yl-1,3-thiazol-5-yl)methyl]-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 145277719
N-[[2-(2-fluoro-4-hydroxyphenyl)pyrimidin-5-yl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 139436453
dichloromethane;N-[[6-[(4-hydroxyphenyl)methyl]-3-pyridinyl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;N-[[6-[(4-methoxyphenyl)methyl]-3-pyridinyl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;tribromoborane
CID 159934158
N-[[4-(4-fluorophenyl)phenyl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 140910741
N-[[3-(4-hydroxyphenyl)sulfanylphenyl]methyl]-6-oxo-5H-benzo[b][1,4]benzoxazepine-3-carboxamide
CID 126716796
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
6-oxo-N-(pyrimidin-5-ylmethyl)-5H-benzo[b][1,4]benzoxazepine-3-carboxamide
CID 118373646
6,11,11-trioxo-N-[[4-(6-oxo-1H-pyridin-3-yl)phenyl]methyl]-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 126697142
N-[(4-fluorophenyl)methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 123598148

Frequently Asked Questions

What is the IUPAC name of N-[[6-(4-hydroxyphenyl)-3-pyridinyl]methyl]-6,11-dioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide?
The IUPAC name of N-[[6-(4-hydroxyphenyl)-3-pyridinyl]methyl]-6,11-dioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide (CID 163607024) is N-[[6-(4-hydroxyphenyl)-3-pyridinyl]methyl]-6,11-dioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide.
What is the SMILES notation for N-[[6-(4-hydroxyphenyl)-3-pyridinyl]methyl]-6,11-dioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide?
The canonical SMILES for N-[[6-(4-hydroxyphenyl)-3-pyridinyl]methyl]-6,11-dioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide is O=C(NCc1ccc(-c2ccc(O)cc2)nc1)c1ccc2c(c1)NC(=O)c1ccccc1S2=O.
What is the InChIKey of N-[[6-(4-hydroxyphenyl)-3-pyridinyl]methyl]-6,11-dioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide?
The InChIKey is HCQVIQYGLDUOCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19N3O4S/c30-19-9-6-17(7-10-19)21-11-5-16(14-27-21)15-28-25(31)18-8-12-24-22(13-18)29-26(32)20-3-1-2-4-23(20)34(24)33/h1-14,30H,15H2,(H,28,31)(H,29,32).
What are the key properties of N-[[6-(4-hydroxyphenyl)-3-pyridinyl]methyl]-6,11-dioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide?
N-[[6-(4-hydroxyphenyl)-3-pyridinyl]methyl]-6,11-dioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 469.52 g/mol, XLogP of 4.12, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-(4-hydroxyphenyl)-3-pyridinyl]methyl]-6,11-dioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 163607024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).