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

C19H14ClFN4O5S — CID 3442347

IUPACN-[[5-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-2-chloro-6-fluorobenzamide
SMILESO=C(CSc1nnc(CNC(=O)c2c(F)cccc2Cl)o1)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C19H14ClFN4O5S/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)
InChIKeyZGTKVZXWTJWQJI-UHFFFAOYSA-N
MW464.86 g/mol
LogP3.25
Rot. Bonds7

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

N-[[5-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-2-chloro-6-fluorobenzamide (PubChem CID 3442347) has the molecular formula C19H14ClFN4O5S and a molecular weight of 464.86 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-chloro-6-fluorobenzamide.

Molecular Properties

Compound NameN-[[5-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-2-chloro-6-fluorobenzamide
PubChem CID3442347
Molecular FormulaC19H14ClFN4O5S
Molecular Weight464.86 g/mol
Exact Mass464.04
IUPAC NameN-[[5-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-2-chloro-6-fluorobenzamide
SMILESO=C(CSc1nnc(CNC(=O)c2c(F)cccc2Cl)o1)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C19H14ClFN4O5S/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)
InChIKeyZGTKVZXWTJWQJI-UHFFFAOYSA-N
XLogP3.25
TPSA115.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.86
LogP ≤ 53.25
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-ylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-2-chloro-6-fluorobenzamide?
The IUPAC name of N-[[5-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-2-chloro-6-fluorobenzamide (CID 3442347) is N-[[5-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-2-chloro-6-fluorobenzamide.
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-chloro-6-fluorobenzamide?
The canonical SMILES for N-[[5-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-2-chloro-6-fluorobenzamide is O=C(CSc1nnc(CNC(=O)c2c(F)cccc2Cl)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-chloro-6-fluorobenzamide?
The InChIKey is ZGTKVZXWTJWQJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClFN4O5S/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-chloro-6-fluorobenzamide?
N-[[5-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-2-chloro-6-fluorobenzamide has a molecular weight of 464.86 g/mol, XLogP of 3.25, 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-chloro-6-fluorobenzamide is sourced from PubChem (CID 3442347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).