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

C20H16F2N4O5S — CID 18562123

IUPACN-[[5-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-2,6-difluorobenzamide
SMILESO=C(CSc1nnc(CNC(=O)c2c(F)cccc2F)o1)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C20H16F2N4O5S/c21-12-2-1-3-13(22)18(12)19(28)24-8-17-25-26-20(31-17)32-9-16(27)23-7-11-4-5-14-15(6-11)30-10-29-14/h1-6H,7-10H2,(H,23,27)(H,24,28)
InChIKeyJVHFUGFSGGBTIS-UHFFFAOYSA-N
MW462.43 g/mol
LogP2.41
Rot. Bonds8

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

N-[[5-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-2,6-difluorobenzamide (PubChem CID 18562123) has the molecular formula C20H16F2N4O5S and a molecular weight of 462.43 g/mol. Its IUPAC name is N-[[5-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-2,6-difluorobenzamide.

Molecular Properties

Compound NameN-[[5-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-2,6-difluorobenzamide
PubChem CID18562123
Molecular FormulaC20H16F2N4O5S
Molecular Weight462.43 g/mol
Exact Mass462.08
IUPAC NameN-[[5-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-2,6-difluorobenzamide
SMILESO=C(CSc1nnc(CNC(=O)c2c(F)cccc2F)o1)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C20H16F2N4O5S/c21-12-2-1-3-13(22)18(12)19(28)24-8-17-25-26-20(31-17)32-9-16(27)23-7-11-4-5-14-15(6-11)30-10-29-14/h1-6H,7-10H2,(H,23,27)(H,24,28)
InChIKeyJVHFUGFSGGBTIS-UHFFFAOYSA-N
XLogP2.41
TPSA115.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.43
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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]-2,6-difluorobenzamide?
The IUPAC name of N-[[5-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-2,6-difluorobenzamide (CID 18562123) is N-[[5-[2-(1,3-benzodioxol-5-ylmethylamino)-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-ylmethylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-2,6-difluorobenzamide?
The canonical SMILES for N-[[5-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-2,6-difluorobenzamide is O=C(CSc1nnc(CNC(=O)c2c(F)cccc2F)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]-2,6-difluorobenzamide?
The InChIKey is JVHFUGFSGGBTIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F2N4O5S/c21-12-2-1-3-13(22)18(12)19(28)24-8-17-25-26-20(31-17)32-9-16(27)23-7-11-4-5-14-15(6-11)30-10-29-14/h1-6H,7-10H2,(H,23,27)(H,24,28).
What are the key properties of N-[[5-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-2,6-difluorobenzamide?
N-[[5-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-2,6-difluorobenzamide has a molecular weight of 462.43 g/mol, XLogP of 2.41, 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]-2,6-difluorobenzamide is sourced from PubChem (CID 18562123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).