N-[[5-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide

C19H17FN4O3S — CID 7502161

IUPACN-[[5-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide
SMILESO=C(CSc1nnc(CNC(=O)c2ccccc2)o1)NCc1ccc(F)cc1
InChIInChI=1S/C19H17FN4O3S/c20-15-8-6-13(7-9-15)10-21-16(25)12-28-19-24-23-17(27-19)11-22-18(26)14-4-2-1-3-5-14/h1-9H,10-12H2,(H,21,25)(H,22,26)
InChIKeyCIGUNNXCMPAPHT-UHFFFAOYSA-N
MW400.44 g/mol
LogP2.55
Rot. Bonds8

About N-[[5-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide

N-[[5-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide (PubChem CID 7502161) has the molecular formula C19H17FN4O3S and a molecular weight of 400.44 g/mol. Its IUPAC name is N-[[5-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide.

Molecular Properties

Compound NameN-[[5-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide
PubChem CID7502161
Molecular FormulaC19H17FN4O3S
Molecular Weight400.44 g/mol
Exact Mass400.10
IUPAC NameN-[[5-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide
SMILESO=C(CSc1nnc(CNC(=O)c2ccccc2)o1)NCc1ccc(F)cc1
InChIInChI=1S/C19H17FN4O3S/c20-15-8-6-13(7-9-15)10-21-16(25)12-28-19-24-23-17(27-19)11-22-18(26)14-4-2-1-3-5-14/h1-9H,10-12H2,(H,21,25)(H,22,26)
InChIKeyCIGUNNXCMPAPHT-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-[(4-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide?
The IUPAC name of N-[[5-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide (CID 7502161) is N-[[5-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide.
What is the SMILES notation for N-[[5-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide?
The canonical SMILES for N-[[5-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide is O=C(CSc1nnc(CNC(=O)c2ccccc2)o1)NCc1ccc(F)cc1.
What is the InChIKey of N-[[5-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide?
The InChIKey is CIGUNNXCMPAPHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN4O3S/c20-15-8-6-13(7-9-15)10-21-16(25)12-28-19-24-23-17(27-19)11-22-18(26)14-4-2-1-3-5-14/h1-9H,10-12H2,(H,21,25)(H,22,26).
What are the key properties of N-[[5-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide?
N-[[5-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide 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-[(4-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide is sourced from PubChem (CID 7502161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).