1-[[4-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl)phenyl]methyl]pyrrolidine-2,5-dione

C22H22N2O3S — CID 46683485

IUPAC1-[[4-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl)phenyl]methyl]pyrrolidine-2,5-dione
SMILESCC1CCN(C(=O)c2ccc(CN3C(=O)CCC3=O)cc2)c2ccccc2S1
InChIInChI=1S/C22H22N2O3S/c1-15-12-13-23(18-4-2-3-5-19(18)28-15)22(27)17-8-6-16(7-9-17)14-24-20(25)10-11-21(24)26/h2-9,15H,10-14H2,1H3
InChIKeyXHNXRYIIDMTGNI-UHFFFAOYSA-N
MW394.50 g/mol
LogP3.87
Rot. Bonds3

About 1-[[4-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl)phenyl]methyl]pyrrolidine-2,5-dione

1-[[4-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl)phenyl]methyl]pyrrolidine-2,5-dione (PubChem CID 46683485) has the molecular formula C22H22N2O3S and a molecular weight of 394.50 g/mol. Its IUPAC name is 1-[[4-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl)phenyl]methyl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-[[4-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl)phenyl]methyl]pyrrolidine-2,5-dione
PubChem CID46683485
Molecular FormulaC22H22N2O3S
Molecular Weight394.50 g/mol
Exact Mass394.14
IUPAC Name1-[[4-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl)phenyl]methyl]pyrrolidine-2,5-dione
SMILESCC1CCN(C(=O)c2ccc(CN3C(=O)CCC3=O)cc2)c2ccccc2S1
InChIInChI=1S/C22H22N2O3S/c1-15-12-13-23(18-4-2-3-5-19(18)28-15)22(27)17-8-6-16(7-9-17)14-24-20(25)10-11-21(24)26/h2-9,15H,10-14H2,1H3
InChIKeyXHNXRYIIDMTGNI-UHFFFAOYSA-N
XLogP3.87
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl)phenyl]methyl]acetamide
CID 24541520
[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl] 4-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate
CID 46819358
2-methyl-6-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl]-4,5-dihydropyridazin-3-one
CID 30155535
(4-chloro-3-methylsulfonylphenyl)-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methanone
CID 51855686
2-(furan-2-ylmethyl)-5-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl)isoindole-1,3-dione
CID 24541454
(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-[2-(trifluoromethyl)phenyl]methanone
CID 46666771
(3-methoxyphenyl)-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)methanone
CID 16573661
[1-(4-chlorobenzoyl)piperidin-4-yl]-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)methanone
CID 42924771
[(1R)-2,2-dichloro-1-methylcyclopropyl]-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methanone
CID 30094685
(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)methanone
CID 24541524
[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-(2-methyl-1,3-thiazol-5-yl)methanone
CID 94820501
[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-(2-methylsulfanylphenyl)methanone
CID 31920394

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl)phenyl]methyl]pyrrolidine-2,5-dione?
The IUPAC name of 1-[[4-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl)phenyl]methyl]pyrrolidine-2,5-dione (CID 46683485) is 1-[[4-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl)phenyl]methyl]pyrrolidine-2,5-dione.
What is the SMILES notation for 1-[[4-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl)phenyl]methyl]pyrrolidine-2,5-dione?
The canonical SMILES for 1-[[4-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl)phenyl]methyl]pyrrolidine-2,5-dione is CC1CCN(C(=O)c2ccc(CN3C(=O)CCC3=O)cc2)c2ccccc2S1.
What is the InChIKey of 1-[[4-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl)phenyl]methyl]pyrrolidine-2,5-dione?
The InChIKey is XHNXRYIIDMTGNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O3S/c1-15-12-13-23(18-4-2-3-5-19(18)28-15)22(27)17-8-6-16(7-9-17)14-24-20(25)10-11-21(24)26/h2-9,15H,10-14H2,1H3.
What are the key properties of 1-[[4-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl)phenyl]methyl]pyrrolidine-2,5-dione?
1-[[4-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl)phenyl]methyl]pyrrolidine-2,5-dione has a molecular weight of 394.50 g/mol, XLogP of 3.87, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl)phenyl]methyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 46683485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).