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

C18H21FN4O3S — CID 4549133

IUPACN-[[5-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-2-fluorobenzamide
SMILESO=C(NCc1nnc(SCC(=O)N2CCCCCC2)o1)c1ccccc1F
InChIInChI=1S/C18H21FN4O3S/c19-14-8-4-3-7-13(14)17(25)20-11-15-21-22-18(26-15)27-12-16(24)23-9-5-1-2-6-10-23/h3-4,7-8H,1-2,5-6,9-12H2,(H,20,25)
InChIKeyYLZKJWLWGMPSCB-UHFFFAOYSA-N
MW392.46 g/mol
LogP2.63
Rot. Bonds6

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

N-[[5-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-2-fluorobenzamide (PubChem CID 4549133) has the molecular formula C18H21FN4O3S and a molecular weight of 392.46 g/mol. Its IUPAC name is N-[[5-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-2-fluorobenzamide.

Molecular Properties

Compound NameN-[[5-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-2-fluorobenzamide
PubChem CID4549133
Molecular FormulaC18H21FN4O3S
Molecular Weight392.46 g/mol
Exact Mass392.13
IUPAC NameN-[[5-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-2-fluorobenzamide
SMILESO=C(NCc1nnc(SCC(=O)N2CCCCCC2)o1)c1ccccc1F
InChIInChI=1S/C18H21FN4O3S/c19-14-8-4-3-7-13(14)17(25)20-11-15-21-22-18(26-15)27-12-16(24)23-9-5-1-2-6-10-23/h3-4,7-8H,1-2,5-6,9-12H2,(H,20,25)
InChIKeyYLZKJWLWGMPSCB-UHFFFAOYSA-N
XLogP2.63
TPSA88.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[5-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-2-fluorobenzamide?
The IUPAC name of N-[[5-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-2-fluorobenzamide (CID 4549133) is N-[[5-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-2-fluorobenzamide.
What is the SMILES notation for N-[[5-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-2-fluorobenzamide?
The canonical SMILES for N-[[5-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-2-fluorobenzamide is O=C(NCc1nnc(SCC(=O)N2CCCCCC2)o1)c1ccccc1F.
What is the InChIKey of N-[[5-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-2-fluorobenzamide?
The InChIKey is YLZKJWLWGMPSCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN4O3S/c19-14-8-4-3-7-13(14)17(25)20-11-15-21-22-18(26-15)27-12-16(24)23-9-5-1-2-6-10-23/h3-4,7-8H,1-2,5-6,9-12H2,(H,20,25).
What are the key properties of N-[[5-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-2-fluorobenzamide?
N-[[5-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-2-fluorobenzamide has a molecular weight of 392.46 g/mol, XLogP of 2.63, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-2-fluorobenzamide is sourced from PubChem (CID 4549133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).