6,11-dioxo-N-[2-(4-phenylphenyl)ethyl]-5H-benzo[b][1,4]benzothiazepine-3-carboxamide

C28H22N2O3S — CID 118373584

IUPAC6,11-dioxo-N-[2-(4-phenylphenyl)ethyl]-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
SMILESO=C(NCCc1ccc(-c2ccccc2)cc1)c1ccc2c(c1)NC(=O)c1ccccc1S2=O
InChIInChI=1S/C28H22N2O3S/c31-27(29-17-16-19-10-12-21(13-11-19)20-6-2-1-3-7-20)22-14-15-26-24(18-22)30-28(32)23-8-4-5-9-25(23)34(26)33/h1-15,18H,16-17H2,(H,29,31)(H,30,32)
InChIKeyNLLVXMASJWDDPT-UHFFFAOYSA-N
MW466.56 g/mol
LogP5.06
Rot. Bonds5

About 6,11-dioxo-N-[2-(4-phenylphenyl)ethyl]-5H-benzo[b][1,4]benzothiazepine-3-carboxamide

6,11-dioxo-N-[2-(4-phenylphenyl)ethyl]-5H-benzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 118373584) has the molecular formula C28H22N2O3S and a molecular weight of 466.56 g/mol. Its IUPAC name is 6,11-dioxo-N-[2-(4-phenylphenyl)ethyl]-5H-benzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

Compound Name6,11-dioxo-N-[2-(4-phenylphenyl)ethyl]-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
PubChem CID118373584
Molecular FormulaC28H22N2O3S
Molecular Weight466.56 g/mol
Exact Mass466.14
IUPAC Name6,11-dioxo-N-[2-(4-phenylphenyl)ethyl]-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
SMILESO=C(NCCc1ccc(-c2ccccc2)cc1)c1ccc2c(c1)NC(=O)c1ccccc1S2=O
InChIInChI=1S/C28H22N2O3S/c31-27(29-17-16-19-10-12-21(13-11-19)20-6-2-1-3-7-20)22-14-15-26-24(18-22)30-28(32)23-8-4-5-9-25(23)34(26)33/h1-15,18H,16-17H2,(H,29,31)(H,30,32)
InChIKeyNLLVXMASJWDDPT-UHFFFAOYSA-N
XLogP5.06
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.56
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[6-(4-hydroxyphenyl)-3-pyridinyl]methyl]-6,11-dioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 163607024
(11S)-5-[(4-fluorophenyl)methyl]-N-[2-(4-methylphenyl)ethyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 92662990
9-[2-(methanesulfonamido)phenyl]-6-oxo-N-(2-pyridin-4-ylethyl)-5,11-dihydrobenzo[b][1,4]benzodiazepine-3-carboxamide
CID 56953479
N-[2-(4-methoxyphenyl)ethyl]-2-methyl-4,10-dioxo-5H-pyrrolo[1,2-b][1,2,5]benzothiadiazepine-7-carboxamide
CID 163854180
5-ethyl-N-[2-(4-methoxyphenyl)ethyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 57383427
N-[2-[4-[(1,3-dioxoisoindole-5-carbonyl)amino]phenyl]ethyl]-1,3-dioxoisoindole-5-carboxamide
CID 169211221
1-N,4-N-bis(2-phenylethyl)benzene-1,4-dicarboxamide
CID 984633
N-[2-(4-methoxyphenyl)ethyl]-3-phenylbenzamide
CID 117087730
11-methyl-6-oxo-N-(2-pyrimidin-5-ylethyl)-5H-benzo[b][1,4]benzodiazepine-3-carboxamide
CID 118373599
4-methyl-3-N-[2-(4-phenylphenyl)ethyl]benzene-1,3-dicarboxamide
CID 166367703
1-[4-(4-acetylphenyl)phenyl]ethanone;4-(4-acetylphenyl)-N-(2-phenylethyl)benzamide
CID 91489702
N-[[4-(4-fluorophenyl)phenyl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 140910741

Frequently Asked Questions

What is the IUPAC name of 6,11-dioxo-N-[2-(4-phenylphenyl)ethyl]-5H-benzo[b][1,4]benzothiazepine-3-carboxamide?
The IUPAC name of 6,11-dioxo-N-[2-(4-phenylphenyl)ethyl]-5H-benzo[b][1,4]benzothiazepine-3-carboxamide (CID 118373584) is 6,11-dioxo-N-[2-(4-phenylphenyl)ethyl]-5H-benzo[b][1,4]benzothiazepine-3-carboxamide.
What is the SMILES notation for 6,11-dioxo-N-[2-(4-phenylphenyl)ethyl]-5H-benzo[b][1,4]benzothiazepine-3-carboxamide?
The canonical SMILES for 6,11-dioxo-N-[2-(4-phenylphenyl)ethyl]-5H-benzo[b][1,4]benzothiazepine-3-carboxamide is O=C(NCCc1ccc(-c2ccccc2)cc1)c1ccc2c(c1)NC(=O)c1ccccc1S2=O.
What is the InChIKey of 6,11-dioxo-N-[2-(4-phenylphenyl)ethyl]-5H-benzo[b][1,4]benzothiazepine-3-carboxamide?
The InChIKey is NLLVXMASJWDDPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22N2O3S/c31-27(29-17-16-19-10-12-21(13-11-19)20-6-2-1-3-7-20)22-14-15-26-24(18-22)30-28(32)23-8-4-5-9-25(23)34(26)33/h1-15,18H,16-17H2,(H,29,31)(H,30,32).
What are the key properties of 6,11-dioxo-N-[2-(4-phenylphenyl)ethyl]-5H-benzo[b][1,4]benzothiazepine-3-carboxamide?
6,11-dioxo-N-[2-(4-phenylphenyl)ethyl]-5H-benzo[b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 466.56 g/mol, XLogP of 5.06, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,11-dioxo-N-[2-(4-phenylphenyl)ethyl]-5H-benzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 118373584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).