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

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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).