1-(2-methyl-1,3-benzothiazol-5-yl)-5-oxo-N-[2-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide

C20H16F3N3O2S — CID 108792249

IUPAC1-(2-methyl-1,3-benzothiazol-5-yl)-5-oxo-N-[2-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
SMILESCc1nc2cc(N3CC(C(=O)Nc4ccccc4C(F)(F)F)CC3=O)ccc2s1
InChIInChI=1S/C20H16F3N3O2S/c1-11-24-16-9-13(6-7-17(16)29-11)26-10-12(8-18(26)27)19(28)25-15-5-3-2-4-14(15)20(21,22)23/h2-7,9,12H,8,10H2,1H3,(H,25,28)
InChIKeySMVXPAIMSLVOGM-UHFFFAOYSA-N
MW419.43 g/mol
LogP4.62
Rot. Bonds3

About 1-(2-methyl-1,3-benzothiazol-5-yl)-5-oxo-N-[2-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide

1-(2-methyl-1,3-benzothiazol-5-yl)-5-oxo-N-[2-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide (PubChem CID 108792249) has the molecular formula C20H16F3N3O2S and a molecular weight of 419.43 g/mol. Its IUPAC name is 1-(2-methyl-1,3-benzothiazol-5-yl)-5-oxo-N-[2-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-(2-methyl-1,3-benzothiazol-5-yl)-5-oxo-N-[2-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
PubChem CID108792249
Molecular FormulaC20H16F3N3O2S
Molecular Weight419.43 g/mol
Exact Mass419.09
IUPAC Name1-(2-methyl-1,3-benzothiazol-5-yl)-5-oxo-N-[2-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
SMILESCc1nc2cc(N3CC(C(=O)Nc4ccccc4C(F)(F)F)CC3=O)ccc2s1
InChIInChI=1S/C20H16F3N3O2S/c1-11-24-16-9-13(6-7-17(16)29-11)26-10-12(8-18(26)27)19(28)25-15-5-3-2-4-14(15)20(21,22)23/h2-7,9,12H,8,10H2,1H3,(H,25,28)
InChIKeySMVXPAIMSLVOGM-UHFFFAOYSA-N
XLogP4.62
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.43
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-methyl-1,3-benzothiazol-5-yl)-N-(2-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 108792239
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-methyl-1,3-benzothiazol-5-yl)-5-oxopyrrolidine-3-carboxamide
CID 108792438
N-(5-acetamido-2-ethylphenyl)-1-(2-methyl-1,3-benzothiazol-5-yl)-5-oxopyrrolidine-3-carboxamide
CID 108792400
(2S)-2-[[1-(2-methyl-1,3-benzothiazol-5-yl)-5-oxopyrrolidine-3-carbonyl]amino]-2-phenylacetic acid
CID 108804601
N-(4-ethylphenyl)-1-(2-methyl-1,3-benzothiazol-5-yl)-5-oxopyrrolidine-3-carboxamide
CID 108804603
3-[[[1-(2-methyl-1,3-benzothiazol-5-yl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]benzoic acid
CID 108745421
N-[4-(diethylamino)phenyl]-1-(2-methyl-1,3-benzothiazol-5-yl)-5-oxopyrrolidine-3-carboxamide
CID 108792419
N-(4-methoxy-2-nitrophenyl)-1-(2-methyl-1,3-benzothiazol-5-yl)-5-oxopyrrolidine-3-carboxamide
CID 108804592
5-oxo-N-[2-(trifluoromethyl)phenyl]-1-(2,4,6-trimethylphenyl)pyrrolidine-3-carboxamide
CID 113186810
1-(2-methyl-1,3-benzothiazol-5-yl)-5-oxo-N-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolidine-3-carboxamide
CID 108804559
N-(6-ethyl-1,3-benzothiazol-2-yl)-1-(2-methyl-1,3-benzothiazol-5-yl)-5-oxopyrrolidine-3-carboxamide
CID 108745531

Frequently Asked Questions

What is the IUPAC name of 1-(2-methyl-1,3-benzothiazol-5-yl)-5-oxo-N-[2-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide?
The IUPAC name of 1-(2-methyl-1,3-benzothiazol-5-yl)-5-oxo-N-[2-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide (CID 108792249) is 1-(2-methyl-1,3-benzothiazol-5-yl)-5-oxo-N-[2-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for 1-(2-methyl-1,3-benzothiazol-5-yl)-5-oxo-N-[2-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide?
The canonical SMILES for 1-(2-methyl-1,3-benzothiazol-5-yl)-5-oxo-N-[2-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide is Cc1nc2cc(N3CC(C(=O)Nc4ccccc4C(F)(F)F)CC3=O)ccc2s1.
What is the InChIKey of 1-(2-methyl-1,3-benzothiazol-5-yl)-5-oxo-N-[2-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide?
The InChIKey is SMVXPAIMSLVOGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N3O2S/c1-11-24-16-9-13(6-7-17(16)29-11)26-10-12(8-18(26)27)19(28)25-15-5-3-2-4-14(15)20(21,22)23/h2-7,9,12H,8,10H2,1H3,(H,25,28).
What are the key properties of 1-(2-methyl-1,3-benzothiazol-5-yl)-5-oxo-N-[2-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide?
1-(2-methyl-1,3-benzothiazol-5-yl)-5-oxo-N-[2-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide has a molecular weight of 419.43 g/mol, XLogP of 4.62, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyl-1,3-benzothiazol-5-yl)-5-oxo-N-[2-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 108792249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).