N-[3-(1,3-dioxoisoindol-2-yl)phenyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide

C24H17N3O4S — CID 56509196

IUPACN-[3-(1,3-dioxoisoindol-2-yl)phenyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide
SMILESO=C1CCSc2ccc(C(=O)Nc3cccc(N4C(=O)c5ccccc5C4=O)c3)cc2N1
InChIInChI=1S/C24H17N3O4S/c28-21-10-11-32-20-9-8-14(12-19(20)26-21)22(29)25-15-4-3-5-16(13-15)27-23(30)17-6-1-2-7-18(17)24(27)31/h1-9,12-13H,10-11H2,(H,25,29)(H,26,28)
InChIKeyDYEPLMUHUZZVRX-UHFFFAOYSA-N
MW443.48 g/mol
LogP4.17
Rot. Bonds3

About N-[3-(1,3-dioxoisoindol-2-yl)phenyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide

N-[3-(1,3-dioxoisoindol-2-yl)phenyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide (PubChem CID 56509196) has the molecular formula C24H17N3O4S and a molecular weight of 443.48 g/mol. Its IUPAC name is N-[3-(1,3-dioxoisoindol-2-yl)phenyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide.

Molecular Properties

Compound NameN-[3-(1,3-dioxoisoindol-2-yl)phenyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide
PubChem CID56509196
Molecular FormulaC24H17N3O4S
Molecular Weight443.48 g/mol
Exact Mass443.09
IUPAC NameN-[3-(1,3-dioxoisoindol-2-yl)phenyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide
SMILESO=C1CCSc2ccc(C(=O)Nc3cccc(N4C(=O)c5ccccc5C4=O)c3)cc2N1
InChIInChI=1S/C24H17N3O4S/c28-21-10-11-32-20-9-8-14(12-19(20)26-21)22(29)25-15-4-3-5-16(13-15)27-23(30)17-6-1-2-7-18(17)24(27)31/h1-9,12-13H,10-11H2,(H,25,29)(H,26,28)
InChIKeyDYEPLMUHUZZVRX-UHFFFAOYSA-N
XLogP4.17
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.48
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

N-(3-fluorophenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide
CID 29371322
methyl 3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carbonyl)amino]benzoate
CID 30754369
3-oxo-N-phenyl-4H-1,4-benzothiazine-6-carboxamide
CID 24643274
4-oxo-N-(2-pyrrolidin-1-ylphenyl)-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide
CID 30583427
N-[3-(1,3-dioxoisoindol-2-yl)phenyl]-4-pyrrol-1-ylbenzamide
CID 56507056
N-[4-(difluoromethylsulfanyl)phenyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide
CID 30683339
3-oxo-N-[3-(2-oxoimidazolidin-1-yl)phenyl]-4H-1,4-benzothiazine-6-carboxamide
CID 55778485
N-[3-(1,3-dioxoisoindol-2-yl)phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
CID 56507697
propyl 4-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carbonyl)amino]benzoate
CID 32753148
N-[3-(imidazo[1,2-a]pyridin-2-ylmethoxy)phenyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide
CID 56584385
N-(2-hydroxy-4-methylphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide
CID 17482927
3-oxo-N-(3-phenoxyphenyl)-4H-1,4-benzothiazine-6-carboxamide
CID 55344492

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-dioxoisoindol-2-yl)phenyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide?
The IUPAC name of N-[3-(1,3-dioxoisoindol-2-yl)phenyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide (CID 56509196) is N-[3-(1,3-dioxoisoindol-2-yl)phenyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide.
What is the SMILES notation for N-[3-(1,3-dioxoisoindol-2-yl)phenyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide?
The canonical SMILES for N-[3-(1,3-dioxoisoindol-2-yl)phenyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide is O=C1CCSc2ccc(C(=O)Nc3cccc(N4C(=O)c5ccccc5C4=O)c3)cc2N1.
What is the InChIKey of N-[3-(1,3-dioxoisoindol-2-yl)phenyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide?
The InChIKey is DYEPLMUHUZZVRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17N3O4S/c28-21-10-11-32-20-9-8-14(12-19(20)26-21)22(29)25-15-4-3-5-16(13-15)27-23(30)17-6-1-2-7-18(17)24(27)31/h1-9,12-13H,10-11H2,(H,25,29)(H,26,28).
What are the key properties of N-[3-(1,3-dioxoisoindol-2-yl)phenyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide?
N-[3-(1,3-dioxoisoindol-2-yl)phenyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide has a molecular weight of 443.48 g/mol, XLogP of 4.17, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,3-dioxoisoindol-2-yl)phenyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide is sourced from PubChem (CID 56509196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).