3-[[5-(6-phenyl-1,3-benzothiazole-2-carbonyl)-1,3,4-oxadiazol-2-yl]-(2,2,2-trifluoroethyl)amino]pyrrolidin-2-one

C22H16F3N5O3S — CID 90047695

IUPAC3-[[5-(6-phenyl-1,3-benzothiazole-2-carbonyl)-1,3,4-oxadiazol-2-yl]-(2,2,2-trifluoroethyl)amino]pyrrolidin-2-one
SMILESO=C(c1nnc(N(CC(F)(F)F)C2CCNC2=O)o1)c1nc2ccc(-c3ccccc3)cc2s1
InChIInChI=1S/C22H16F3N5O3S/c23-22(24,25)11-30(15-8-9-26-18(15)32)21-29-28-19(33-21)17(31)20-27-14-7-6-13(10-16(14)34-20)12-4-2-1-3-5-12/h1-7,10,15H,8-9,11H2,(H,26,32)
InChIKeyNSCFODDTHRJGOC-UHFFFAOYSA-N
MW487.46 g/mol
LogP3.83
Rot. Bonds6

About 3-[[5-(6-phenyl-1,3-benzothiazole-2-carbonyl)-1,3,4-oxadiazol-2-yl]-(2,2,2-trifluoroethyl)amino]pyrrolidin-2-one

3-[[5-(6-phenyl-1,3-benzothiazole-2-carbonyl)-1,3,4-oxadiazol-2-yl]-(2,2,2-trifluoroethyl)amino]pyrrolidin-2-one (PubChem CID 90047695) has the molecular formula C22H16F3N5O3S and a molecular weight of 487.46 g/mol. Its IUPAC name is 3-[[5-(6-phenyl-1,3-benzothiazole-2-carbonyl)-1,3,4-oxadiazol-2-yl]-(2,2,2-trifluoroethyl)amino]pyrrolidin-2-one.

Molecular Properties

Compound Name3-[[5-(6-phenyl-1,3-benzothiazole-2-carbonyl)-1,3,4-oxadiazol-2-yl]-(2,2,2-trifluoroethyl)amino]pyrrolidin-2-one
PubChem CID90047695
Molecular FormulaC22H16F3N5O3S
Molecular Weight487.46 g/mol
Exact Mass487.09
IUPAC Name3-[[5-(6-phenyl-1,3-benzothiazole-2-carbonyl)-1,3,4-oxadiazol-2-yl]-(2,2,2-trifluoroethyl)amino]pyrrolidin-2-one
SMILESO=C(c1nnc(N(CC(F)(F)F)C2CCNC2=O)o1)c1nc2ccc(-c3ccccc3)cc2s1
InChIInChI=1S/C22H16F3N5O3S/c23-22(24,25)11-30(15-8-9-26-18(15)32)21-29-28-19(33-21)17(31)20-27-14-7-6-13(10-16(14)34-20)12-4-2-1-3-5-12/h1-7,10,15H,8-9,11H2,(H,26,32)
InChIKeyNSCFODDTHRJGOC-UHFFFAOYSA-N
XLogP3.83
TPSA101.22 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.46
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

[5-(6-Phenyl-1,3-benzothiazole-2-carbonyl)-1,3,4-oxadiazol-2-yl]methylurea
CID 90047761
1-[(6-Phenyl-1,3-benzothiazol-2-yl)-[5-[(sulfamoylamino)methyl]-1,3,4-oxadiazol-2-yl]methyl]-3-propan-2-ylurea
CID 72947955
5-[[5-(6-Phenyl-1,3-benzothiazole-2-carbonyl)-1,3,4-oxadiazol-2-yl]methyl]imidazolidine-2,4-dione
CID 73506676
3-[[5-(6-Phenyl-1,3-benzothiazole-2-carbonyl)-1,3,4-oxadiazol-2-yl]methyl]pyrrolidin-2-one
CID 73506677
5-Methyl-5-[[5-(6-phenyl-1,3-benzothiazole-2-carbonyl)-1,3,4-oxadiazol-2-yl]methyl]imidazolidine-2,4-dione
CID 73507101
5-Methyl-5-[[5-(6-phenyl-1,3-benzothiazole-2-carbonyl)-1,3,4-oxadiazol-2-yl]methyl]-3-(2,2,2-trifluoroethyl)imidazolidine-2,4-dione
CID 73507102
5-[[5-[6-(4-Fluorophenyl)-1,3-benzothiazole-2-carbonyl]-1,3,4-oxadiazol-2-yl]methyl]-5-methylimidazolidine-2,4-dione
CID 73507103
2-acetamido-2-[6-(4-fluorophenyl)-1,3-benzothiazol-2-yl]-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]acetamide
CID 89962937
(3S)-3-[methyl-[5-(6-phenyl-1,3-benzothiazole-2-carbonyl)-1,3,4-oxadiazol-2-yl]amino]pyrrolidin-2-one
CID 90047731
(5-Amino-1,3,4-oxadiazol-2-yl)-(6-phenyl-1,3-benzothiazol-2-yl)methanone
CID 90057874
(6-Phenyl-1,3-benzothiazol-2-yl)-[5-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]-1,3,4-oxadiazol-2-yl]methanone
CID 90057976
N-cyclopropyl-2-[5-(6-phenyl-1,3-benzothiazole-2-carbonyl)-1,3,4-oxadiazol-2-yl]acetamide
CID 90058022

Frequently Asked Questions

What is the IUPAC name of 3-[[5-(6-phenyl-1,3-benzothiazole-2-carbonyl)-1,3,4-oxadiazol-2-yl]-(2,2,2-trifluoroethyl)amino]pyrrolidin-2-one?
The IUPAC name of 3-[[5-(6-phenyl-1,3-benzothiazole-2-carbonyl)-1,3,4-oxadiazol-2-yl]-(2,2,2-trifluoroethyl)amino]pyrrolidin-2-one (CID 90047695) is 3-[[5-(6-phenyl-1,3-benzothiazole-2-carbonyl)-1,3,4-oxadiazol-2-yl]-(2,2,2-trifluoroethyl)amino]pyrrolidin-2-one.
What is the SMILES notation for 3-[[5-(6-phenyl-1,3-benzothiazole-2-carbonyl)-1,3,4-oxadiazol-2-yl]-(2,2,2-trifluoroethyl)amino]pyrrolidin-2-one?
The canonical SMILES for 3-[[5-(6-phenyl-1,3-benzothiazole-2-carbonyl)-1,3,4-oxadiazol-2-yl]-(2,2,2-trifluoroethyl)amino]pyrrolidin-2-one is O=C(c1nnc(N(CC(F)(F)F)C2CCNC2=O)o1)c1nc2ccc(-c3ccccc3)cc2s1.
What is the InChIKey of 3-[[5-(6-phenyl-1,3-benzothiazole-2-carbonyl)-1,3,4-oxadiazol-2-yl]-(2,2,2-trifluoroethyl)amino]pyrrolidin-2-one?
The InChIKey is NSCFODDTHRJGOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F3N5O3S/c23-22(24,25)11-30(15-8-9-26-18(15)32)21-29-28-19(33-21)17(31)20-27-14-7-6-13(10-16(14)34-20)12-4-2-1-3-5-12/h1-7,10,15H,8-9,11H2,(H,26,32).
What are the key properties of 3-[[5-(6-phenyl-1,3-benzothiazole-2-carbonyl)-1,3,4-oxadiazol-2-yl]-(2,2,2-trifluoroethyl)amino]pyrrolidin-2-one?
3-[[5-(6-phenyl-1,3-benzothiazole-2-carbonyl)-1,3,4-oxadiazol-2-yl]-(2,2,2-trifluoroethyl)amino]pyrrolidin-2-one has a molecular weight of 487.46 g/mol, XLogP of 3.83, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(6-phenyl-1,3-benzothiazole-2-carbonyl)-1,3,4-oxadiazol-2-yl]-(2,2,2-trifluoroethyl)amino]pyrrolidin-2-one is sourced from PubChem (CID 90047695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).