2-chloro-6-fluoro-N-[[5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide

C19H16ClFN4O3S — CID 3240808

IUPAC2-chloro-6-fluoro-N-[[5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide
SMILESCc1ccc(NC(=O)CSc2nnc(CNC(=O)c3c(F)cccc3Cl)o2)cc1
InChIInChI=1S/C19H16ClFN4O3S/c1-11-5-7-12(8-6-11)23-15(26)10-29-19-25-24-16(28-19)9-22-18(27)17-13(20)3-2-4-14(17)21/h2-8H,9-10H2,1H3,(H,22,27)(H,23,26)
InChIKeyJZACUYYBWBGMGW-UHFFFAOYSA-N
MW434.88 g/mol
LogP3.83
Rot. Bonds7

About 2-chloro-6-fluoro-N-[[5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide

2-chloro-6-fluoro-N-[[5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide (PubChem CID 3240808) has the molecular formula C19H16ClFN4O3S and a molecular weight of 434.88 g/mol. Its IUPAC name is 2-chloro-6-fluoro-N-[[5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide.

Molecular Properties

Compound Name2-chloro-6-fluoro-N-[[5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide
PubChem CID3240808
Molecular FormulaC19H16ClFN4O3S
Molecular Weight434.88 g/mol
Exact Mass434.06
IUPAC Name2-chloro-6-fluoro-N-[[5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide
SMILESCc1ccc(NC(=O)CSc2nnc(CNC(=O)c3c(F)cccc3Cl)o2)cc1
InChIInChI=1S/C19H16ClFN4O3S/c1-11-5-7-12(8-6-11)23-15(26)10-29-19-25-24-16(28-19)9-22-18(27)17-13(20)3-2-4-14(17)21/h2-8H,9-10H2,1H3,(H,22,27)(H,23,26)
InChIKeyJZACUYYBWBGMGW-UHFFFAOYSA-N
XLogP3.83
TPSA97.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.88
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-fluoro-N-[[5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide?
The IUPAC name of 2-chloro-6-fluoro-N-[[5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide (CID 3240808) is 2-chloro-6-fluoro-N-[[5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide.
What is the SMILES notation for 2-chloro-6-fluoro-N-[[5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide?
The canonical SMILES for 2-chloro-6-fluoro-N-[[5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide is Cc1ccc(NC(=O)CSc2nnc(CNC(=O)c3c(F)cccc3Cl)o2)cc1.
What is the InChIKey of 2-chloro-6-fluoro-N-[[5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide?
The InChIKey is JZACUYYBWBGMGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClFN4O3S/c1-11-5-7-12(8-6-11)23-15(26)10-29-19-25-24-16(28-19)9-22-18(27)17-13(20)3-2-4-14(17)21/h2-8H,9-10H2,1H3,(H,22,27)(H,23,26).
What are the key properties of 2-chloro-6-fluoro-N-[[5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide?
2-chloro-6-fluoro-N-[[5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide has a molecular weight of 434.88 g/mol, XLogP of 3.83, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-fluoro-N-[[5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide is sourced from PubChem (CID 3240808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).