N-[[5-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-2,6-difluorobenzamide

C19H14F2N4O5S — CID 18562119

IUPACN-[[5-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-2,6-difluorobenzamide
SMILESO=C(CSc1nnc(CNC(=O)c2c(F)cccc2F)o1)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C19H14F2N4O5S/c20-11-2-1-3-12(21)17(11)18(27)22-7-16-24-25-19(30-16)31-8-15(26)23-10-4-5-13-14(6-10)29-9-28-13/h1-6H,7-9H2,(H,22,27)(H,23,26)
InChIKeyMCJMVARGGPDBFC-UHFFFAOYSA-N
MW448.41 g/mol
LogP2.74
Rot. Bonds7

About N-[[5-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-2,6-difluorobenzamide

N-[[5-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-2,6-difluorobenzamide (PubChem CID 18562119) has the molecular formula C19H14F2N4O5S and a molecular weight of 448.41 g/mol. Its IUPAC name is N-[[5-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-2,6-difluorobenzamide.

Molecular Properties

Compound NameN-[[5-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-2,6-difluorobenzamide
PubChem CID18562119
Molecular FormulaC19H14F2N4O5S
Molecular Weight448.41 g/mol
Exact Mass448.07
IUPAC NameN-[[5-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-2,6-difluorobenzamide
SMILESO=C(CSc1nnc(CNC(=O)c2c(F)cccc2F)o1)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C19H14F2N4O5S/c20-11-2-1-3-12(21)17(11)18(27)22-7-16-24-25-19(30-16)31-8-15(26)23-10-4-5-13-14(6-10)29-9-28-13/h1-6H,7-9H2,(H,22,27)(H,23,26)
InChIKeyMCJMVARGGPDBFC-UHFFFAOYSA-N
XLogP2.74
TPSA115.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.41
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[[5-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-2,6-difluorobenzamide with MolForge

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Related Compounds

N-(1,3-benzodioxol-5-yl)-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 1080104
2,6-difluoro-N-[[5-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide
CID 7205306
N-[[5-[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide
CID 7502145
N-(1,3-benzodioxol-5-yl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 1080106
2,6-difluoro-N-[[5-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide
CID 18562124
N-(1,3-benzodioxol-5-yl)-2-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 29428737
N-[[5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-2,6-difluorobenzamide
CID 18562132
2,6-difluoro-N-[[5-(2-pyrrolidin-1-ylethylsulfanyl)-1,3,4-oxadiazol-2-yl]methyl]benzamide
CID 7502463
2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-fluorophenyl)acetamide
CID 2595437
N-[(5-butylsulfanyl-1,3,4-oxadiazol-2-yl)methyl]-2,6-difluorobenzamide
CID 7502437
2-chloro-N-[[5-[2-(2,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-6-fluorobenzamide
CID 4605771
N-(1,3-benzodioxol-5-yl)-N'-(2,6-difluorophenyl)propanediamide
CID 108956702

Frequently Asked Questions

What is the IUPAC name of N-[[5-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-2,6-difluorobenzamide?
The IUPAC name of N-[[5-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-2,6-difluorobenzamide (CID 18562119) is N-[[5-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-2,6-difluorobenzamide.
What is the SMILES notation for N-[[5-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-2,6-difluorobenzamide?
The canonical SMILES for N-[[5-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-2,6-difluorobenzamide is O=C(CSc1nnc(CNC(=O)c2c(F)cccc2F)o1)Nc1ccc2c(c1)OCO2.
What is the InChIKey of N-[[5-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-2,6-difluorobenzamide?
The InChIKey is MCJMVARGGPDBFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F2N4O5S/c20-11-2-1-3-12(21)17(11)18(27)22-7-16-24-25-19(30-16)31-8-15(26)23-10-4-5-13-14(6-10)29-9-28-13/h1-6H,7-9H2,(H,22,27)(H,23,26).
What are the key properties of N-[[5-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-2,6-difluorobenzamide?
N-[[5-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-2,6-difluorobenzamide has a molecular weight of 448.41 g/mol, XLogP of 2.74, 7 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-ylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-2,6-difluorobenzamide is sourced from PubChem (CID 18562119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).