N-[1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-N-[(4-methylphenyl)methyl]cyclopropanecarboxamide

C30H27N3O3S — CID 23886988

IUPACN-[1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-N-[(4-methylphenyl)methyl]cyclopropanecarboxamide
SMILESCc1ccc(CN(C(=O)C2CC2)C2CC(=O)N(c3ccc(-c4nc5ccc(C)cc5s4)cc3)C2=O)cc1
InChIInChI=1S/C30H27N3O3S/c1-18-3-6-20(7-4-18)17-32(29(35)22-8-9-22)25-16-27(34)33(30(25)36)23-12-10-21(11-13-23)28-31-24-14-5-19(2)15-26(24)37-28/h3-7,10-15,22,25H,8-9,16-17H2,1-2H3
InChIKeyWPYIEJWGHSJGQJ-UHFFFAOYSA-N
MW509.63 g/mol
LogP5.65
Rot. Bonds6

About N-[1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-N-[(4-methylphenyl)methyl]cyclopropanecarboxamide

N-[1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-N-[(4-methylphenyl)methyl]cyclopropanecarboxamide (PubChem CID 23886988) has the molecular formula C30H27N3O3S and a molecular weight of 509.63 g/mol. Its IUPAC name is N-[1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-N-[(4-methylphenyl)methyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-N-[(4-methylphenyl)methyl]cyclopropanecarboxamide
PubChem CID23886988
Molecular FormulaC30H27N3O3S
Molecular Weight509.63 g/mol
Exact Mass509.18
IUPAC NameN-[1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-N-[(4-methylphenyl)methyl]cyclopropanecarboxamide
SMILESCc1ccc(CN(C(=O)C2CC2)C2CC(=O)N(c3ccc(-c4nc5ccc(C)cc5s4)cc3)C2=O)cc1
InChIInChI=1S/C30H27N3O3S/c1-18-3-6-20(7-4-18)17-32(29(35)22-8-9-22)25-16-27(34)33(30(25)36)23-12-10-21(11-13-23)28-31-24-14-5-19(2)15-26(24)37-28/h3-7,10-15,22,25H,8-9,16-17H2,1-2H3
InChIKeyWPYIEJWGHSJGQJ-UHFFFAOYSA-N
XLogP5.65
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.63
LogP ≤ 55.65
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

(2S)-N-[(1S)-1-[4-(aminomethyl)cyclohexyl]-2-(1,3-benzothiazol-2-yl)-2-oxoethyl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide
CID 11192255
3-(1,3-dioxoisoindol-2-yl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]propanamide
CID 1115921
1-{(S)-2-[(S)-2-(Benzothiazole-2-carbonyl)-pyrrolidine-1-carbonyl]-pyrrolidin-1-yl}-4-phenyl-butan-1-one
CID 9804979
2-cyano-N-[2-(cyclopropylamino)-2-oxoethyl]-2-(6-phenyl-1,3-benzothiazol-2-yl)acetamide
CID 132227197
2-cyano-N-(2-oxo-2-pyrrolidin-1-ylethyl)-2-(6-phenyl-1,3-benzothiazol-2-yl)acetamide
CID 138609489
2-cyano-N-[2-(cyclopropylamino)-2-oxoethyl]-2-[6-[4-(4-methylpiperazine-1-carbonyl)phenyl]-1,3-benzothiazol-2-yl]acetamide
CID 138632227
(2S)-N-[(1R)-1-[4-(aminomethyl)cyclohexyl]-2-(1,3-benzothiazol-2-yl)-2-oxoethyl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide
CID 11203798
(2S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-phenylpropan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide
CID 11214844
N-{(1s)-1-Cyclohexyl-2-Oxo-2-[(2s)-2-(4-Phenyl-1,3-Benzothiazol-2-Yl)pyrrolidin-1-Yl]ethyl}-N~2~-Methyl-L-Alaninamide
CID 44820627
(2S)-N-[(1R)-1-(4-aminocyclohexyl)-2-(1,3-benzothiazol-2-yl)-2-oxoethyl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide
CID 23646613
1-[4-(1,3-Benzothiazol-2-yl)phenyl]pyrrolidine-2,5-dione
CID 406670
3-(1,3-benzothiazol-2-yl)-1-(4-methylbenzyl)-2(1H)-pyridinone
CID 1472015

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-N-[(4-methylphenyl)methyl]cyclopropanecarboxamide?
The IUPAC name of N-[1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-N-[(4-methylphenyl)methyl]cyclopropanecarboxamide (CID 23886988) is N-[1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-N-[(4-methylphenyl)methyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-N-[(4-methylphenyl)methyl]cyclopropanecarboxamide?
The canonical SMILES for N-[1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-N-[(4-methylphenyl)methyl]cyclopropanecarboxamide is Cc1ccc(CN(C(=O)C2CC2)C2CC(=O)N(c3ccc(-c4nc5ccc(C)cc5s4)cc3)C2=O)cc1.
What is the InChIKey of N-[1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-N-[(4-methylphenyl)methyl]cyclopropanecarboxamide?
The InChIKey is WPYIEJWGHSJGQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27N3O3S/c1-18-3-6-20(7-4-18)17-32(29(35)22-8-9-22)25-16-27(34)33(30(25)36)23-12-10-21(11-13-23)28-31-24-14-5-19(2)15-26(24)37-28/h3-7,10-15,22,25H,8-9,16-17H2,1-2H3.
What are the key properties of N-[1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-N-[(4-methylphenyl)methyl]cyclopropanecarboxamide?
N-[1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-N-[(4-methylphenyl)methyl]cyclopropanecarboxamide has a molecular weight of 509.63 g/mol, XLogP of 5.65, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-N-[(4-methylphenyl)methyl]cyclopropanecarboxamide is sourced from PubChem (CID 23886988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).