N-[[5-[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-4-methoxybenzamide

C19H17FN4O4S — CID 4154093

IUPACN-[[5-[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NCc2nnc(SCC(=O)Nc3cccc(F)c3)o2)cc1
InChIInChI=1S/C19H17FN4O4S/c1-27-15-7-5-12(6-8-15)18(26)21-10-17-23-24-19(28-17)29-11-16(25)22-14-4-2-3-13(20)9-14/h2-9H,10-11H2,1H3,(H,21,26)(H,22,25)
InChIKeyHZCFXCINPFTTAW-UHFFFAOYSA-N
MW416.43 g/mol
LogP2.88
Rot. Bonds8

About N-[[5-[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-4-methoxybenzamide

N-[[5-[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-4-methoxybenzamide (PubChem CID 4154093) has the molecular formula C19H17FN4O4S and a molecular weight of 416.43 g/mol. Its IUPAC name is N-[[5-[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[[5-[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-4-methoxybenzamide
PubChem CID4154093
Molecular FormulaC19H17FN4O4S
Molecular Weight416.43 g/mol
Exact Mass416.10
IUPAC NameN-[[5-[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NCc2nnc(SCC(=O)Nc3cccc(F)c3)o2)cc1
InChIInChI=1S/C19H17FN4O4S/c1-27-15-7-5-12(6-8-15)18(26)21-10-17-23-24-19(28-17)29-11-16(25)22-14-4-2-3-13(20)9-14/h2-9H,10-11H2,1H3,(H,21,26)(H,22,25)
InChIKeyHZCFXCINPFTTAW-UHFFFAOYSA-N
XLogP2.88
TPSA106.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.43
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[[5-[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-4-methoxybenzamide with MolForge

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Related Compounds

N-(4-fluorophenyl)-2-[[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]thio]-N-[(4-methoxyphenyl)methyl]acetamide
CID 652699
2-{5-[(2,4-Dimethyl-phenylamino)-methyl]-[1,3,4]oxadiazol-2-ylsulfanyl}-1-(4-methoxy-phenyl)-ethanone
CID 655507
2-[(5-{[(4-Fluorophenyl)amino]methyl}-1,3,4-oxadiazol-2-yl)sulfanyl]-1-[4-(methyloxy)phenyl]ethanone
CID 1164148
2-{5-[(4-Methoxy-phenylamino)-methyl]-[1,3,4]oxadiazol-2-ylsulfanyl}-1-p-tolyl-ethanone
CID 1170156
N-(5-fluoro-2-methylphenyl)-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 2188688
N-(2-methoxyphenyl)-2-{[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl}acetamide
CID 2188733
Ethyl 4-({[(5-{[(2-fluorobenzoyl)amino]methyl}-1,3,4-oxadiazol-2-yl)thio]acetyl}amino)benzoate
CID 3235962
N-[(5-{[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]thio}-1,3,4-oxadiazol-2-yl)methyl]-2-fluorobenzamide
CID 3245562
2-Fluoro-N-{[5-({[(2-methoxyphenyl)carbamoyl]methyl}sulfanyl)-1,3,4-oxadiazol-2-YL]methyl}benzamide
CID 3423767
4-methoxy-N-({5-[(2-oxo-2-piperidin-1-ylethyl)thio]-1,3,4-oxadiazol-2-yl}methyl)benzamide
CID 4140680
4-Methoxy-N-[(5-{[2-(morpholin-4-YL)-2-oxoethyl]sulfanyl}-1,3,4-oxadiazol-2-YL)methyl]benzamide
CID 4140777
4-Methoxy-N-[(5-{[2-(4-methylpiperidin-1-YL)-2-oxoethyl]sulfanyl}-1,3,4-oxadiazol-2-YL)methyl]benzamide
CID 4140778

Frequently Asked Questions

What is the IUPAC name of N-[[5-[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-4-methoxybenzamide?
The IUPAC name of N-[[5-[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-4-methoxybenzamide (CID 4154093) is N-[[5-[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-4-methoxybenzamide.
What is the SMILES notation for N-[[5-[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-4-methoxybenzamide?
The canonical SMILES for N-[[5-[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-4-methoxybenzamide is COc1ccc(C(=O)NCc2nnc(SCC(=O)Nc3cccc(F)c3)o2)cc1.
What is the InChIKey of N-[[5-[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-4-methoxybenzamide?
The InChIKey is HZCFXCINPFTTAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN4O4S/c1-27-15-7-5-12(6-8-15)18(26)21-10-17-23-24-19(28-17)29-11-16(25)22-14-4-2-3-13(20)9-14/h2-9H,10-11H2,1H3,(H,21,26)(H,22,25).
What are the key properties of N-[[5-[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-4-methoxybenzamide?
N-[[5-[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-4-methoxybenzamide has a molecular weight of 416.43 g/mol, XLogP of 2.88, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-4-methoxybenzamide is sourced from PubChem (CID 4154093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).