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

C19H17FN4O3S — CID 4672781

IUPACN-[[5-[2-(benzylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-2-fluorobenzamide
SMILESO=C(CSc1nnc(CNC(=O)c2ccccc2F)o1)NCc1ccccc1
InChIInChI=1S/C19H17FN4O3S/c20-15-9-5-4-8-14(15)18(26)22-11-17-23-24-19(27-17)28-12-16(25)21-10-13-6-2-1-3-7-13/h1-9H,10-12H2,(H,21,25)(H,22,26)
InChIKeyOXWKYGYNWFZXPQ-UHFFFAOYSA-N
MW400.44 g/mol
LogP2.55
Rot. Bonds8

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

N-[[5-[2-(benzylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-2-fluorobenzamide (PubChem CID 4672781) has the molecular formula C19H17FN4O3S and a molecular weight of 400.44 g/mol. Its IUPAC name is N-[[5-[2-(benzylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-2-fluorobenzamide.

Molecular Properties

Compound NameN-[[5-[2-(benzylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-2-fluorobenzamide
PubChem CID4672781
Molecular FormulaC19H17FN4O3S
Molecular Weight400.44 g/mol
Exact Mass400.10
IUPAC NameN-[[5-[2-(benzylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-2-fluorobenzamide
SMILESO=C(CSc1nnc(CNC(=O)c2ccccc2F)o1)NCc1ccccc1
InChIInChI=1S/C19H17FN4O3S/c20-15-9-5-4-8-14(15)18(26)22-11-17-23-24-19(27-17)28-12-16(25)21-10-13-6-2-1-3-7-13/h1-9H,10-12H2,(H,21,25)(H,22,26)
InChIKeyOXWKYGYNWFZXPQ-UHFFFAOYSA-N
XLogP2.55
TPSA97.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.44
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

N-{[5-({2-[(4-fluorobenzyl)amino]-2-oxoethyl}thio)-1,3,4-oxadiazol-2-yl]methyl}thiophene-2-carboxamide
CID 3239677
Ethyl 4-{[(5-{[(2-fluorobenzoyl)amino]methyl}-1,3,4-oxadiazol-2-yl)thio]acetyl}piperazine-1-carboxylate
CID 3242129
2-chloro-6-fluoro-N-({5-[(2-oxo-2-phenylethyl)thio]-1,3,4-oxadiazol-2-yl}methyl)benzamide
CID 3243696
2-Chloro-6-fluoro-N-[(5-{[2-oxo-2-(piperidin-1-YL)ethyl]sulfanyl}-1,3,4-oxadiazol-2-YL)methyl]benzamide
CID 4199657
N-((5-((2-(4-benzylpiperidin-1-yl)-2-oxoethyl)thio)-1,3,4-oxadiazol-2-yl)methyl)-2-fluorobenzamide
CID 4301104
N-[(5-{[(Cyclohexylcarbamoyl)methyl]sulfanyl}-1,3,4-oxadiazol-2-YL)methyl]-2-fluorobenzamide
CID 4425019
N-[(5-{[2-(Azepan-1-YL)-2-oxoethyl]sulfanyl}-1,3,4-oxadiazol-2-YL)methyl]-2-fluorobenzamide
CID 4549133
2-Fluoro-N-{[5-({[(4-methylphenyl)carbamoyl]methyl}sulfanyl)-1,3,4-oxadiazol-2-YL]methyl}benzamide
CID 5143821
N-((5-((2-oxo-2-(phenethylamino)ethyl)thio)-1,3,4-oxadiazol-2-yl)methyl)benzamide
CID 7205220
4-fluoro-N-[[5-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide
CID 7205260
2,6-difluoro-N-[[5-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide
CID 16819498
N-[[5-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-4-fluorobenzamide
CID 18562089

Frequently Asked Questions

What is the IUPAC name of N-[[5-[2-(benzylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-2-fluorobenzamide?
The IUPAC name of N-[[5-[2-(benzylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-2-fluorobenzamide (CID 4672781) is N-[[5-[2-(benzylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-2-fluorobenzamide.
What is the SMILES notation for N-[[5-[2-(benzylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-2-fluorobenzamide?
The canonical SMILES for N-[[5-[2-(benzylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-2-fluorobenzamide is O=C(CSc1nnc(CNC(=O)c2ccccc2F)o1)NCc1ccccc1.
What is the InChIKey of N-[[5-[2-(benzylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-2-fluorobenzamide?
The InChIKey is OXWKYGYNWFZXPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN4O3S/c20-15-9-5-4-8-14(15)18(26)22-11-17-23-24-19(27-17)28-12-16(25)21-10-13-6-2-1-3-7-13/h1-9H,10-12H2,(H,21,25)(H,22,26).
What are the key properties of N-[[5-[2-(benzylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-2-fluorobenzamide?
N-[[5-[2-(benzylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-2-fluorobenzamide has a molecular weight of 400.44 g/mol, XLogP of 2.55, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[2-(benzylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-2-fluorobenzamide is sourced from PubChem (CID 4672781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).