N-benzyl-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-3-(2,5-dioxopyrrolidin-1-yl)benzamide

C27H23N3O3S — CID 41110756

IUPACN-benzyl-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-3-(2,5-dioxopyrrolidin-1-yl)benzamide
SMILESCc1ccc(C)c2sc(N(Cc3ccccc3)C(=O)c3cccc(N4C(=O)CCC4=O)c3)nc12
InChIInChI=1S/C27H23N3O3S/c1-17-11-12-18(2)25-24(17)28-27(34-25)29(16-19-7-4-3-5-8-19)26(33)20-9-6-10-21(15-20)30-22(31)13-14-23(30)32/h3-12,15H,13-14,16H2,1-2H3
InChIKeyFNMUQABLVLGOOH-UHFFFAOYSA-N
MW469.57 g/mol
LogP5.41
Rot. Bonds5

About N-benzyl-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-3-(2,5-dioxopyrrolidin-1-yl)benzamide

N-benzyl-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-3-(2,5-dioxopyrrolidin-1-yl)benzamide (PubChem CID 41110756) has the molecular formula C27H23N3O3S and a molecular weight of 469.57 g/mol. Its IUPAC name is N-benzyl-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-3-(2,5-dioxopyrrolidin-1-yl)benzamide.

Molecular Properties

Compound NameN-benzyl-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-3-(2,5-dioxopyrrolidin-1-yl)benzamide
PubChem CID41110756
Molecular FormulaC27H23N3O3S
Molecular Weight469.57 g/mol
Exact Mass469.15
IUPAC NameN-benzyl-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-3-(2,5-dioxopyrrolidin-1-yl)benzamide
SMILESCc1ccc(C)c2sc(N(Cc3ccccc3)C(=O)c3cccc(N4C(=O)CCC4=O)c3)nc12
InChIInChI=1S/C27H23N3O3S/c1-17-11-12-18(2)25-24(17)28-27(34-25)29(16-19-7-4-3-5-8-19)26(33)20-9-6-10-21(15-20)30-22(31)13-14-23(30)32/h3-12,15H,13-14,16H2,1-2H3
InChIKeyFNMUQABLVLGOOH-UHFFFAOYSA-N
XLogP5.41
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.57
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-3-(2,5-dioxopyrrolidin-1-yl)benzamide
CID 41115404
N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-3-(2,5-dioxopyrrolidin-1-yl)-N-(2-morpholin-4-ylethyl)benzamide
CID 29138431
N-benzyl-4-(2,5-dioxopyrrolidin-1-yl)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide
CID 41115551
3-(2,5-dioxopyrrolidin-1-yl)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
CID 41056457
N-benzyl-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-3-methylsulfanylbenzamide
CID 41115302
N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-3-(2,5-dioxopyrrolidin-1-yl)-N-(3-morpholin-4-ylpropyl)benzamide
CID 29072631
N-benzyl-3-(2,5-dioxopyrrolidin-1-yl)-N-(6-ethyl-1,3-benzothiazol-2-yl)benzamide
CID 41110161
N-benzyl-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-3-nitrobenzamide
CID 41110729
N-benzyl-3-(2,5-dioxopyrrolidin-1-yl)-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 41110227
N-benzyl-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-4-methylsulfonylbenzamide
CID 41115310
N-benzyl-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-3-methylsulfanylbenzamide
CID 41115646
2-(1,3-benzodioxol-5-yl)-N-benzyl-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)acetamide
CID 41108417

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-3-(2,5-dioxopyrrolidin-1-yl)benzamide?
The IUPAC name of N-benzyl-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-3-(2,5-dioxopyrrolidin-1-yl)benzamide (CID 41110756) is N-benzyl-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-3-(2,5-dioxopyrrolidin-1-yl)benzamide.
What is the SMILES notation for N-benzyl-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-3-(2,5-dioxopyrrolidin-1-yl)benzamide?
The canonical SMILES for N-benzyl-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-3-(2,5-dioxopyrrolidin-1-yl)benzamide is Cc1ccc(C)c2sc(N(Cc3ccccc3)C(=O)c3cccc(N4C(=O)CCC4=O)c3)nc12.
What is the InChIKey of N-benzyl-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-3-(2,5-dioxopyrrolidin-1-yl)benzamide?
The InChIKey is FNMUQABLVLGOOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N3O3S/c1-17-11-12-18(2)25-24(17)28-27(34-25)29(16-19-7-4-3-5-8-19)26(33)20-9-6-10-21(15-20)30-22(31)13-14-23(30)32/h3-12,15H,13-14,16H2,1-2H3.
What are the key properties of N-benzyl-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-3-(2,5-dioxopyrrolidin-1-yl)benzamide?
N-benzyl-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-3-(2,5-dioxopyrrolidin-1-yl)benzamide has a molecular weight of 469.57 g/mol, XLogP of 5.41, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-3-(2,5-dioxopyrrolidin-1-yl)benzamide is sourced from PubChem (CID 41110756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).