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

C19H17FN4O3S — CID 7502323

IUPACN-[[5-[2-(benzylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-4-fluorobenzamide
SMILESO=C(CSc1nnc(CNC(=O)c2ccc(F)cc2)o1)NCc1ccccc1
InChIInChI=1S/C19H17FN4O3S/c20-15-8-6-14(7-9-15)18(26)22-11-17-23-24-19(27-17)28-12-16(25)21-10-13-4-2-1-3-5-13/h1-9H,10-12H2,(H,21,25)(H,22,26)
InChIKeyHETKEHSWIRLARZ-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]-4-fluorobenzamide

N-[[5-[2-(benzylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-4-fluorobenzamide (PubChem CID 7502323) 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]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[[5-[2-(benzylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-4-fluorobenzamide
PubChem CID7502323
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]-4-fluorobenzamide
SMILESO=C(CSc1nnc(CNC(=O)c2ccc(F)cc2)o1)NCc1ccccc1
InChIInChI=1S/C19H17FN4O3S/c20-15-8-6-14(7-9-15)18(26)22-11-17-23-24-19(27-17)28-12-16(25)21-10-13-4-2-1-3-5-13/h1-9H,10-12H2,(H,21,25)(H,22,26)
InChIKeyHETKEHSWIRLARZ-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]-4-fluorobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[[5-[2-(benzylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-4-fluorobenzamide?
The IUPAC name of N-[[5-[2-(benzylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-4-fluorobenzamide (CID 7502323) is N-[[5-[2-(benzylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-4-fluorobenzamide.
What is the SMILES notation for N-[[5-[2-(benzylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-4-fluorobenzamide?
The canonical SMILES for N-[[5-[2-(benzylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-4-fluorobenzamide is O=C(CSc1nnc(CNC(=O)c2ccc(F)cc2)o1)NCc1ccccc1.
What is the InChIKey of N-[[5-[2-(benzylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-4-fluorobenzamide?
The InChIKey is HETKEHSWIRLARZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN4O3S/c20-15-8-6-14(7-9-15)18(26)22-11-17-23-24-19(27-17)28-12-16(25)21-10-13-4-2-1-3-5-13/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]-4-fluorobenzamide?
N-[[5-[2-(benzylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-4-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]-4-fluorobenzamide is sourced from PubChem (CID 7502323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).