N-benzyl-5-methyl-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide

C22H18N2O3S — CID 57383416

IUPACN-benzyl-5-methyl-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCN1C(=O)c2ccccc2S(=O)c2ccc(C(=O)NCc3ccccc3)cc21
InChIInChI=1S/C22H18N2O3S/c1-24-18-13-16(21(25)23-14-15-7-3-2-4-8-15)11-12-20(18)28(27)19-10-6-5-9-17(19)22(24)26/h2-13H,14H2,1H3,(H,23,25)
InChIKeyOQLVYFJDRMBDEM-UHFFFAOYSA-N
MW390.46 g/mol
LogP3.37
Rot. Bonds3

About N-benzyl-5-methyl-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide

N-benzyl-5-methyl-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 57383416) has the molecular formula C22H18N2O3S and a molecular weight of 390.46 g/mol. Its IUPAC name is N-benzyl-5-methyl-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

Compound NameN-benzyl-5-methyl-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
PubChem CID57383416
Molecular FormulaC22H18N2O3S
Molecular Weight390.46 g/mol
Exact Mass390.10
IUPAC NameN-benzyl-5-methyl-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCN1C(=O)c2ccccc2S(=O)c2ccc(C(=O)NCc3ccccc3)cc21
InChIInChI=1S/C22H18N2O3S/c1-24-18-13-16(21(25)23-14-15-7-3-2-4-8-15)11-12-20(18)28(27)19-10-6-5-9-17(19)22(24)26/h2-13H,14H2,1H3,(H,23,25)
InChIKeyOQLVYFJDRMBDEM-UHFFFAOYSA-N
XLogP3.37
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.46
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-Propylbenzo[b][1,4]benzothiazepin-6-one
CID 453911
ML321
CID 57377246
N-[(4-fluorophenyl)methyl]-N-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 2460170
N-butyl-10-methyl-11-oxo-10,11-dihydrodibenzo[b,f][1,4]thiazepine-8-carboxamide
CID 4668743
3-(dimethylamino)-N-(3-phenylsulfanylpropyl)benzamide
CID 24818355
N-benzyl-2-methylsulfonyl-N-phenylbenzamide
CID 8892628
8-{[4-(5-Chloro-2-methylphenyl)-1-piperazinyl]carbonyl}-10-ethyldibenzo[B,F][1,4]thiazepin-11(10H)-one 5-oxide
CID 16007790
N-hydroxy-6-(6,11,11-trioxobenzo[b][1,4]benzothiazepin-5-yl)hexanamide
CID 11848285
N-hydroxy-6-(6-oxobenzo[b][1,4]benzothiazepin-5-yl)hexanamide
CID 11849153
N-[4-(11H-Dibenzo[b,f][1,4]thiazepine-10-carbonyl)-phenyl]-2-methyl-benzamide
CID 15307988
N-(2-Phenylpropyl)-11-propyldibenzo[B,F][1,4]thiazepine-8-carboxamide
CID 15990348
N,11-Dipropyldibenzo[B,F][1,4]thiazepine-8-carboxamide
CID 15990349

Frequently Asked Questions

What is the IUPAC name of N-benzyl-5-methyl-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide?
The IUPAC name of N-benzyl-5-methyl-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide (CID 57383416) is N-benzyl-5-methyl-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide.
What is the SMILES notation for N-benzyl-5-methyl-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide?
The canonical SMILES for N-benzyl-5-methyl-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide is CN1C(=O)c2ccccc2S(=O)c2ccc(C(=O)NCc3ccccc3)cc21.
What is the InChIKey of N-benzyl-5-methyl-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide?
The InChIKey is OQLVYFJDRMBDEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O3S/c1-24-18-13-16(21(25)23-14-15-7-3-2-4-8-15)11-12-20(18)28(27)19-10-6-5-9-17(19)22(24)26/h2-13H,14H2,1H3,(H,23,25).
What are the key properties of N-benzyl-5-methyl-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide?
N-benzyl-5-methyl-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 390.46 g/mol, XLogP of 3.37, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-5-methyl-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 57383416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).