N-(4-ethylphenyl)-1-(2-methyl-1,3-benzothiazol-5-yl)-5-oxopyrrolidine-3-carboxamide

C21H21N3O2S — CID 108804603

IUPACN-(4-ethylphenyl)-1-(2-methyl-1,3-benzothiazol-5-yl)-5-oxopyrrolidine-3-carboxamide
SMILESCCc1ccc(NC(=O)C2CC(=O)N(c3ccc4sc(C)nc4c3)C2)cc1
InChIInChI=1S/C21H21N3O2S/c1-3-14-4-6-16(7-5-14)23-21(26)15-10-20(25)24(12-15)17-8-9-19-18(11-17)22-13(2)27-19/h4-9,11,15H,3,10,12H2,1-2H3,(H,23,26)
InChIKeyDPYPVQAQIXDWFI-UHFFFAOYSA-N
MW379.49 g/mol
LogP4.16
Rot. Bonds4

About N-(4-ethylphenyl)-1-(2-methyl-1,3-benzothiazol-5-yl)-5-oxopyrrolidine-3-carboxamide

N-(4-ethylphenyl)-1-(2-methyl-1,3-benzothiazol-5-yl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 108804603) has the molecular formula C21H21N3O2S and a molecular weight of 379.49 g/mol. Its IUPAC name is N-(4-ethylphenyl)-1-(2-methyl-1,3-benzothiazol-5-yl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-(4-ethylphenyl)-1-(2-methyl-1,3-benzothiazol-5-yl)-5-oxopyrrolidine-3-carboxamide
PubChem CID108804603
Molecular FormulaC21H21N3O2S
Molecular Weight379.49 g/mol
Exact Mass379.14
IUPAC NameN-(4-ethylphenyl)-1-(2-methyl-1,3-benzothiazol-5-yl)-5-oxopyrrolidine-3-carboxamide
SMILESCCc1ccc(NC(=O)C2CC(=O)N(c3ccc4sc(C)nc4c3)C2)cc1
InChIInChI=1S/C21H21N3O2S/c1-3-14-4-6-16(7-5-14)23-21(26)15-10-20(25)24(12-15)17-8-9-19-18(11-17)22-13(2)27-19/h4-9,11,15H,3,10,12H2,1-2H3,(H,23,26)
InChIKeyDPYPVQAQIXDWFI-UHFFFAOYSA-N
XLogP4.16
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.49
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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-(6-ethyl-1,3-benzothiazol-2-yl)-1-(2-methyl-1,3-benzothiazol-5-yl)-5-oxopyrrolidine-3-carboxamide
CID 108745531
N-(5-acetamido-2-ethylphenyl)-1-(2-methyl-1,3-benzothiazol-5-yl)-5-oxopyrrolidine-3-carboxamide
CID 108792400
1-(2-methyl-1,3-benzothiazol-5-yl)-5-oxo-N-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolidine-3-carboxamide
CID 108804559
3-[[4-[[1-(2-methyl-1,3-benzothiazol-5-yl)-5-oxopyrrolidine-3-carbonyl]amino]benzoyl]amino]propanoic acid
CID 108804597
N-(2,6-difluorophenyl)-1-(2-methyl-1,3-benzothiazol-5-yl)-5-oxopyrrolidine-3-carboxamide
CID 108792344
(3S)-N-(4-ethylphenyl)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 739797
(3R)-1-(4-ethylphenyl)-N-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 680412
N-[4-(diethylamino)-2-methylphenyl]-1-(2-methyl-1,3-benzothiazol-5-yl)-5-oxopyrrolidine-3-carboxamide
CID 108792438
2-[[1-(2-methyl-1,3-benzothiazol-5-yl)-5-oxopyrrolidine-3-carbonyl]amino]pentanedioic acid
CID 108792371
(3R)-1-(3,5-dimethylphenyl)-N-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 9005233
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-ethylphenyl)-1-(2-methyl-1,3-benzothiazol-5-yl)-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of N-(4-ethylphenyl)-1-(2-methyl-1,3-benzothiazol-5-yl)-5-oxopyrrolidine-3-carboxamide (CID 108804603) is N-(4-ethylphenyl)-1-(2-methyl-1,3-benzothiazol-5-yl)-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for N-(4-ethylphenyl)-1-(2-methyl-1,3-benzothiazol-5-yl)-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for N-(4-ethylphenyl)-1-(2-methyl-1,3-benzothiazol-5-yl)-5-oxopyrrolidine-3-carboxamide is CCc1ccc(NC(=O)C2CC(=O)N(c3ccc4sc(C)nc4c3)C2)cc1.
What is the InChIKey of N-(4-ethylphenyl)-1-(2-methyl-1,3-benzothiazol-5-yl)-5-oxopyrrolidine-3-carboxamide?
The InChIKey is DPYPVQAQIXDWFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O2S/c1-3-14-4-6-16(7-5-14)23-21(26)15-10-20(25)24(12-15)17-8-9-19-18(11-17)22-13(2)27-19/h4-9,11,15H,3,10,12H2,1-2H3,(H,23,26).
What are the key properties of N-(4-ethylphenyl)-1-(2-methyl-1,3-benzothiazol-5-yl)-5-oxopyrrolidine-3-carboxamide?
N-(4-ethylphenyl)-1-(2-methyl-1,3-benzothiazol-5-yl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 379.49 g/mol, XLogP of 4.16, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethylphenyl)-1-(2-methyl-1,3-benzothiazol-5-yl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 108804603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).