N-[[5-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-3-(trifluoromethyl)benzamide

C21H17F3N4O5S — CID 16832495

IUPACN-[[5-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-3-(trifluoromethyl)benzamide
SMILESO=C(CSc1nnc(CNC(=O)c2cccc(C(F)(F)F)c2)o1)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C21H17F3N4O5S/c22-21(23,24)14-3-1-2-13(7-14)19(30)26-9-18-27-28-20(33-18)34-10-17(29)25-8-12-4-5-15-16(6-12)32-11-31-15/h1-7H,8-11H2,(H,25,29)(H,26,30)
InChIKeyVRBJQQUKFUAFOO-UHFFFAOYSA-N
MW494.45 g/mol
LogP3.16
Rot. Bonds8

About N-[[5-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-3-(trifluoromethyl)benzamide

N-[[5-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-3-(trifluoromethyl)benzamide (PubChem CID 16832495) has the molecular formula C21H17F3N4O5S and a molecular weight of 494.45 g/mol. Its IUPAC name is N-[[5-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[[5-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-3-(trifluoromethyl)benzamide
PubChem CID16832495
Molecular FormulaC21H17F3N4O5S
Molecular Weight494.45 g/mol
Exact Mass494.09
IUPAC NameN-[[5-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-3-(trifluoromethyl)benzamide
SMILESO=C(CSc1nnc(CNC(=O)c2cccc(C(F)(F)F)c2)o1)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C21H17F3N4O5S/c22-21(23,24)14-3-1-2-13(7-14)19(30)26-9-18-27-28-20(33-18)34-10-17(29)25-8-12-4-5-15-16(6-12)32-11-31-15/h1-7H,8-11H2,(H,25,29)(H,26,30)
InChIKeyVRBJQQUKFUAFOO-UHFFFAOYSA-N
XLogP3.16
TPSA115.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.45
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[[5-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-3-(trifluoromethyl)benzamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[[5-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[[5-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-3-(trifluoromethyl)benzamide (CID 16832495) is N-[[5-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[[5-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[[5-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-3-(trifluoromethyl)benzamide is O=C(CSc1nnc(CNC(=O)c2cccc(C(F)(F)F)c2)o1)NCc1ccc2c(c1)OCO2.
What is the InChIKey of N-[[5-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-3-(trifluoromethyl)benzamide?
The InChIKey is VRBJQQUKFUAFOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N4O5S/c22-21(23,24)14-3-1-2-13(7-14)19(30)26-9-18-27-28-20(33-18)34-10-17(29)25-8-12-4-5-15-16(6-12)32-11-31-15/h1-7H,8-11H2,(H,25,29)(H,26,30).
What are the key properties of N-[[5-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-3-(trifluoromethyl)benzamide?
N-[[5-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-3-(trifluoromethyl)benzamide has a molecular weight of 494.45 g/mol, XLogP of 3.16, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 16832495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).