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

C24H25FN4O3S — CID 4301104

IUPACN-[[5-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-2-fluorobenzamide
SMILESO=C(NCc1nnc(SCC(=O)N2CCC(Cc3ccccc3)CC2)o1)c1ccccc1F
InChIInChI=1S/C24H25FN4O3S/c25-20-9-5-4-8-19(20)23(31)26-15-21-27-28-24(32-21)33-16-22(30)29-12-10-18(11-13-29)14-17-6-2-1-3-7-17/h1-9,18H,10-16H2,(H,26,31)
InChIKeyZGVSKEOGGRKDEK-UHFFFAOYSA-N
MW468.55 g/mol
LogP3.71
Rot. Bonds8

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

N-[[5-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-2-fluorobenzamide (PubChem CID 4301104) has the molecular formula C24H25FN4O3S and a molecular weight of 468.55 g/mol. Its IUPAC name is N-[[5-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-2-fluorobenzamide.

Molecular Properties

Compound NameN-[[5-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-2-fluorobenzamide
PubChem CID4301104
Molecular FormulaC24H25FN4O3S
Molecular Weight468.55 g/mol
Exact Mass468.16
IUPAC NameN-[[5-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-2-fluorobenzamide
SMILESO=C(NCc1nnc(SCC(=O)N2CCC(Cc3ccccc3)CC2)o1)c1ccccc1F
InChIInChI=1S/C24H25FN4O3S/c25-20-9-5-4-8-19(20)23(31)26-15-21-27-28-24(32-21)33-16-22(30)29-12-10-18(11-13-29)14-17-6-2-1-3-7-17/h1-9,18H,10-16H2,(H,26,31)
InChIKeyZGVSKEOGGRKDEK-UHFFFAOYSA-N
XLogP3.71
TPSA88.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.55
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[5-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-2-fluorobenzamide?
The IUPAC name of N-[[5-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-2-fluorobenzamide (CID 4301104) is N-[[5-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-2-fluorobenzamide.
What is the SMILES notation for N-[[5-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-2-fluorobenzamide?
The canonical SMILES for N-[[5-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-2-fluorobenzamide is O=C(NCc1nnc(SCC(=O)N2CCC(Cc3ccccc3)CC2)o1)c1ccccc1F.
What is the InChIKey of N-[[5-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-2-fluorobenzamide?
The InChIKey is ZGVSKEOGGRKDEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN4O3S/c25-20-9-5-4-8-19(20)23(31)26-15-21-27-28-24(32-21)33-16-22(30)29-12-10-18(11-13-29)14-17-6-2-1-3-7-17/h1-9,18H,10-16H2,(H,26,31).
What are the key properties of N-[[5-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-2-fluorobenzamide?
N-[[5-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-2-fluorobenzamide has a molecular weight of 468.55 g/mol, XLogP of 3.71, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-2-fluorobenzamide is sourced from PubChem (CID 4301104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).