N-[4-(diethylamino)-2-methylphenyl]-1-(2-methyl-1,3-benzothiazol-5-yl)-5-oxopyrrolidine-3-carboxamide

C24H28N4O2S — CID 108792438

IUPACN-[4-(diethylamino)-2-methylphenyl]-1-(2-methyl-1,3-benzothiazol-5-yl)-5-oxopyrrolidine-3-carboxamide
SMILESCCN(CC)c1ccc(NC(=O)C2CC(=O)N(c3ccc4sc(C)nc4c3)C2)c(C)c1
InChIInChI=1S/C24H28N4O2S/c1-5-27(6-2)18-7-9-20(15(3)11-18)26-24(30)17-12-23(29)28(14-17)19-8-10-22-21(13-19)25-16(4)31-22/h7-11,13,17H,5-6,12,14H2,1-4H3,(H,26,30)
InChIKeyVPUHGIRHLIRFLQ-UHFFFAOYSA-N
MW436.58 g/mol
LogP4.75
Rot. Bonds6

About N-[4-(diethylamino)-2-methylphenyl]-1-(2-methyl-1,3-benzothiazol-5-yl)-5-oxopyrrolidine-3-carboxamide

N-[4-(diethylamino)-2-methylphenyl]-1-(2-methyl-1,3-benzothiazol-5-yl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 108792438) has the molecular formula C24H28N4O2S and a molecular weight of 436.58 g/mol. Its IUPAC name is N-[4-(diethylamino)-2-methylphenyl]-1-(2-methyl-1,3-benzothiazol-5-yl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-[4-(diethylamino)-2-methylphenyl]-1-(2-methyl-1,3-benzothiazol-5-yl)-5-oxopyrrolidine-3-carboxamide
PubChem CID108792438
Molecular FormulaC24H28N4O2S
Molecular Weight436.58 g/mol
Exact Mass436.19
IUPAC NameN-[4-(diethylamino)-2-methylphenyl]-1-(2-methyl-1,3-benzothiazol-5-yl)-5-oxopyrrolidine-3-carboxamide
SMILESCCN(CC)c1ccc(NC(=O)C2CC(=O)N(c3ccc4sc(C)nc4c3)C2)c(C)c1
InChIInChI=1S/C24H28N4O2S/c1-5-27(6-2)18-7-9-20(15(3)11-18)26-24(30)17-12-23(29)28(14-17)19-8-10-22-21(13-19)25-16(4)31-22/h7-11,13,17H,5-6,12,14H2,1-4H3,(H,26,30)
InChIKeyVPUHGIRHLIRFLQ-UHFFFAOYSA-N
XLogP4.75
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.58
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-[4-(diethylamino)phenyl]-1-(2-methyl-1,3-benzothiazol-5-yl)-5-oxopyrrolidine-3-carboxamide
CID 108792419
N-[4-(diethylamino)-2-methylphenyl]-1-(3,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 113186212
N-(5-acetamido-2-ethylphenyl)-1-(2-methyl-1,3-benzothiazol-5-yl)-5-oxopyrrolidine-3-carboxamide
CID 108792400
N-(4-ethylphenyl)-1-(2-methyl-1,3-benzothiazol-5-yl)-5-oxopyrrolidine-3-carboxamide
CID 108804603
1-(2-methyl-1,3-benzothiazol-5-yl)-5-oxo-N-[2-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 108792249
(3S)-1-(3-acetamidophenyl)-N-[4-(diethylamino)-2-methylphenyl]-5-oxopyrrolidine-3-carboxamide
CID 92727119
N-(2,6-difluorophenyl)-1-(2-methyl-1,3-benzothiazol-5-yl)-5-oxopyrrolidine-3-carboxamide
CID 108792344
N-[4-(diethylamino)-2-methylphenyl]-1-(2,6-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 113186285
N-(6-ethyl-1,3-benzothiazol-2-yl)-1-(2-methyl-1,3-benzothiazol-5-yl)-5-oxopyrrolidine-3-carboxamide
CID 108745531
1-(2-methyl-1,3-benzothiazol-5-yl)-N-(2-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 108792239
1-[4-(diethylamino)-2-methylphenyl]-N-(2,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 113191577
N-(4-methoxy-2-nitrophenyl)-1-(2-methyl-1,3-benzothiazol-5-yl)-5-oxopyrrolidine-3-carboxamide
CID 108804592

Frequently Asked Questions

What is the IUPAC name of N-[4-(diethylamino)-2-methylphenyl]-1-(2-methyl-1,3-benzothiazol-5-yl)-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of N-[4-(diethylamino)-2-methylphenyl]-1-(2-methyl-1,3-benzothiazol-5-yl)-5-oxopyrrolidine-3-carboxamide (CID 108792438) is N-[4-(diethylamino)-2-methylphenyl]-1-(2-methyl-1,3-benzothiazol-5-yl)-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for N-[4-(diethylamino)-2-methylphenyl]-1-(2-methyl-1,3-benzothiazol-5-yl)-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for N-[4-(diethylamino)-2-methylphenyl]-1-(2-methyl-1,3-benzothiazol-5-yl)-5-oxopyrrolidine-3-carboxamide is CCN(CC)c1ccc(NC(=O)C2CC(=O)N(c3ccc4sc(C)nc4c3)C2)c(C)c1.
What is the InChIKey of N-[4-(diethylamino)-2-methylphenyl]-1-(2-methyl-1,3-benzothiazol-5-yl)-5-oxopyrrolidine-3-carboxamide?
The InChIKey is VPUHGIRHLIRFLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O2S/c1-5-27(6-2)18-7-9-20(15(3)11-18)26-24(30)17-12-23(29)28(14-17)19-8-10-22-21(13-19)25-16(4)31-22/h7-11,13,17H,5-6,12,14H2,1-4H3,(H,26,30).
What are the key properties of N-[4-(diethylamino)-2-methylphenyl]-1-(2-methyl-1,3-benzothiazol-5-yl)-5-oxopyrrolidine-3-carboxamide?
N-[4-(diethylamino)-2-methylphenyl]-1-(2-methyl-1,3-benzothiazol-5-yl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 436.58 g/mol, XLogP of 4.75, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(diethylamino)-2-methylphenyl]-1-(2-methyl-1,3-benzothiazol-5-yl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 108792438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).