N-(1,3-benzothiazol-2-yl)-N-[(2-oxopyrrolidin-1-yl)methyl]-2-(trifluoromethyl)benzamide

C20H16F3N3O2S — CID 4252029

IUPACN-(1,3-benzothiazol-2-yl)-N-[(2-oxopyrrolidin-1-yl)methyl]-2-(trifluoromethyl)benzamide
SMILESO=C1CCCN1CN(C(=O)c1ccccc1C(F)(F)F)c1nc2ccccc2s1
InChIInChI=1S/C20H16F3N3O2S/c21-20(22,23)14-7-2-1-6-13(14)18(28)26(12-25-11-5-10-17(25)27)19-24-15-8-3-4-9-16(15)29-19/h1-4,6-9H,5,10-12H2
InChIKeyGXVMPVLWGDPBAS-UHFFFAOYSA-N
MW419.43 g/mol
LogP4.54
Rot. Bonds4

About N-(1,3-benzothiazol-2-yl)-N-[(2-oxopyrrolidin-1-yl)methyl]-2-(trifluoromethyl)benzamide

N-(1,3-benzothiazol-2-yl)-N-[(2-oxopyrrolidin-1-yl)methyl]-2-(trifluoromethyl)benzamide (PubChem CID 4252029) has the molecular formula C20H16F3N3O2S and a molecular weight of 419.43 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-N-[(2-oxopyrrolidin-1-yl)methyl]-2-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-N-[(2-oxopyrrolidin-1-yl)methyl]-2-(trifluoromethyl)benzamide
PubChem CID4252029
Molecular FormulaC20H16F3N3O2S
Molecular Weight419.43 g/mol
Exact Mass419.09
IUPAC NameN-(1,3-benzothiazol-2-yl)-N-[(2-oxopyrrolidin-1-yl)methyl]-2-(trifluoromethyl)benzamide
SMILESO=C1CCCN1CN(C(=O)c1ccccc1C(F)(F)F)c1nc2ccccc2s1
InChIInChI=1S/C20H16F3N3O2S/c21-20(22,23)14-7-2-1-6-13(14)18(28)26(12-25-11-5-10-17(25)27)19-24-15-8-3-4-9-16(15)29-19/h1-4,6-9H,5,10-12H2
InChIKeyGXVMPVLWGDPBAS-UHFFFAOYSA-N
XLogP4.54
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.43
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1,3-benzothiazol-2-yl)-2,5-dichloro-N-[(2-oxopyrrolidin-1-yl)methyl]benzamide
CID 4279260
N-(1,3-benzothiazol-2-yl)-4-chloro-N-[(2-oxopyrrolidin-1-yl)methyl]benzamide
CID 4103724
N-(1,3-benzothiazol-2-yl)-3-methyl-N-[(2-oxopyrrolidin-1-yl)methyl]benzamide
CID 4158775
N-(1,3-benzothiazol-2-yl)-3-chloro-N-[(2-oxopyrrolidin-1-yl)methyl]benzamide
CID 3469844
N-(3-chloro-4-fluorophenyl)-N-[(2-oxopyrrolidin-1-yl)methyl]-2-(trifluoromethyl)benzamide
CID 4175486
N-(1,3-benzothiazol-2-yl)-N-(4-fluorophenyl)-2-(trifluoromethyl)benzamide
CID 2349256
N-(1,3-benzothiazol-2-yl)-N-methyl-4-[(2-oxopyrrolidin-1-yl)methyl]benzamide
CID 55510158
1-[2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-2-oxoethyl]pyrrolidin-2-one
CID 9225905
[1-(1,3-benzothiazol-2-yl)azetidin-3-yl] 2-(trifluoromethyl)benzoate
CID 90606809
2-bromo-N-[(2-oxopyrrolidin-1-yl)methyl]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 5072378
N-(1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-4-(trifluoromethyl)benzamide
CID 43997109
1-(1,3-benzothiazol-2-ylmethyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]urea
CID 47015050

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-N-[(2-oxopyrrolidin-1-yl)methyl]-2-(trifluoromethyl)benzamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-N-[(2-oxopyrrolidin-1-yl)methyl]-2-(trifluoromethyl)benzamide (CID 4252029) is N-(1,3-benzothiazol-2-yl)-N-[(2-oxopyrrolidin-1-yl)methyl]-2-(trifluoromethyl)benzamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-N-[(2-oxopyrrolidin-1-yl)methyl]-2-(trifluoromethyl)benzamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-N-[(2-oxopyrrolidin-1-yl)methyl]-2-(trifluoromethyl)benzamide is O=C1CCCN1CN(C(=O)c1ccccc1C(F)(F)F)c1nc2ccccc2s1.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-N-[(2-oxopyrrolidin-1-yl)methyl]-2-(trifluoromethyl)benzamide?
The InChIKey is GXVMPVLWGDPBAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N3O2S/c21-20(22,23)14-7-2-1-6-13(14)18(28)26(12-25-11-5-10-17(25)27)19-24-15-8-3-4-9-16(15)29-19/h1-4,6-9H,5,10-12H2.
What are the key properties of N-(1,3-benzothiazol-2-yl)-N-[(2-oxopyrrolidin-1-yl)methyl]-2-(trifluoromethyl)benzamide?
N-(1,3-benzothiazol-2-yl)-N-[(2-oxopyrrolidin-1-yl)methyl]-2-(trifluoromethyl)benzamide has a molecular weight of 419.43 g/mol, XLogP of 4.54, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-N-[(2-oxopyrrolidin-1-yl)methyl]-2-(trifluoromethyl)benzamide is sourced from PubChem (CID 4252029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).