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

C23H26N4O2S — CID 108792419

IUPACN-[4-(diethylamino)phenyl]-1-(2-methyl-1,3-benzothiazol-5-yl)-5-oxopyrrolidine-3-carboxamide
SMILESCCN(CC)c1ccc(NC(=O)C2CC(=O)N(c3ccc4sc(C)nc4c3)C2)cc1
InChIInChI=1S/C23H26N4O2S/c1-4-26(5-2)18-8-6-17(7-9-18)25-23(29)16-12-22(28)27(14-16)19-10-11-21-20(13-19)24-15(3)30-21/h6-11,13,16H,4-5,12,14H2,1-3H3,(H,25,29)
InChIKeyNOPZEXICHRYZPR-UHFFFAOYSA-N
MW422.55 g/mol
LogP4.44
Rot. Bonds6

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

N-[4-(diethylamino)phenyl]-1-(2-methyl-1,3-benzothiazol-5-yl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 108792419) has the molecular formula C23H26N4O2S and a molecular weight of 422.55 g/mol. Its IUPAC name is N-[4-(diethylamino)phenyl]-1-(2-methyl-1,3-benzothiazol-5-yl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-[4-(diethylamino)phenyl]-1-(2-methyl-1,3-benzothiazol-5-yl)-5-oxopyrrolidine-3-carboxamide
PubChem CID108792419
Molecular FormulaC23H26N4O2S
Molecular Weight422.55 g/mol
Exact Mass422.18
IUPAC NameN-[4-(diethylamino)phenyl]-1-(2-methyl-1,3-benzothiazol-5-yl)-5-oxopyrrolidine-3-carboxamide
SMILESCCN(CC)c1ccc(NC(=O)C2CC(=O)N(c3ccc4sc(C)nc4c3)C2)cc1
InChIInChI=1S/C23H26N4O2S/c1-4-26(5-2)18-8-6-17(7-9-18)25-23(29)16-12-22(28)27(14-16)19-10-11-21-20(13-19)24-15(3)30-21/h6-11,13,16H,4-5,12,14H2,1-3H3,(H,25,29)
InChIKeyNOPZEXICHRYZPR-UHFFFAOYSA-N
XLogP4.44
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.55
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[4-(diethylamino)phenyl]-1-(2-methyl-1,3-benzothiazol-5-yl)-5-oxopyrrolidine-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[4-(diethylamino)-2-methylphenyl]-1-(2-methyl-1,3-benzothiazol-5-yl)-5-oxopyrrolidine-3-carboxamide
CID 108792438
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-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolidine-3-carboxamide
CID 108804559
N-(5-acetamido-2-ethylphenyl)-1-(2-methyl-1,3-benzothiazol-5-yl)-5-oxopyrrolidine-3-carboxamide
CID 108792400
3-[[4-[[1-(2-methyl-1,3-benzothiazol-5-yl)-5-oxopyrrolidine-3-carbonyl]amino]benzoyl]amino]propanoic acid
CID 108804597
N-(6-ethyl-1,3-benzothiazol-2-yl)-1-(2-methyl-1,3-benzothiazol-5-yl)-5-oxopyrrolidine-3-carboxamide
CID 108745531
N-(2,6-difluorophenyl)-1-(2-methyl-1,3-benzothiazol-5-yl)-5-oxopyrrolidine-3-carboxamide
CID 108792344
1-(4-chlorophenyl)-N-[4-(diethylamino)phenyl]-5-oxopyrrolidine-3-carboxamide
CID 108787236
2-[[1-(2-methyl-1,3-benzothiazol-5-yl)-5-oxopyrrolidine-3-carbonyl]amino]pentanedioic acid
CID 108792371
N-(4-acetylphenyl)-1-[4-(diethylamino)phenyl]-5-oxopyrrolidine-3-carboxamide
CID 113189799
N-[4-(diethylamino)phenyl]-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 113188154
1-(2-methyl-1,3-benzothiazol-5-yl)-5-oxo-N-[2-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 108792249

Frequently Asked Questions

What is the IUPAC name of N-[4-(diethylamino)phenyl]-1-(2-methyl-1,3-benzothiazol-5-yl)-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of N-[4-(diethylamino)phenyl]-1-(2-methyl-1,3-benzothiazol-5-yl)-5-oxopyrrolidine-3-carboxamide (CID 108792419) is N-[4-(diethylamino)phenyl]-1-(2-methyl-1,3-benzothiazol-5-yl)-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for N-[4-(diethylamino)phenyl]-1-(2-methyl-1,3-benzothiazol-5-yl)-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for N-[4-(diethylamino)phenyl]-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)cc1.
What is the InChIKey of N-[4-(diethylamino)phenyl]-1-(2-methyl-1,3-benzothiazol-5-yl)-5-oxopyrrolidine-3-carboxamide?
The InChIKey is NOPZEXICHRYZPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O2S/c1-4-26(5-2)18-8-6-17(7-9-18)25-23(29)16-12-22(28)27(14-16)19-10-11-21-20(13-19)24-15(3)30-21/h6-11,13,16H,4-5,12,14H2,1-3H3,(H,25,29).
What are the key properties of N-[4-(diethylamino)phenyl]-1-(2-methyl-1,3-benzothiazol-5-yl)-5-oxopyrrolidine-3-carboxamide?
N-[4-(diethylamino)phenyl]-1-(2-methyl-1,3-benzothiazol-5-yl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 422.55 g/mol, XLogP of 4.44, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(diethylamino)phenyl]-1-(2-methyl-1,3-benzothiazol-5-yl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 108792419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).