5-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole

C25H28N6O2S — CID 42425716

IUPAC5-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole
SMILESCOc1ccccc1-c1noc(CSc2nnc(CN3CCCCC3)n2Cc2ccccc2)n1
InChIInChI=1S/C25H28N6O2S/c1-32-21-13-7-6-12-20(21)24-26-23(33-29-24)18-34-25-28-27-22(17-30-14-8-3-9-15-30)31(25)16-19-10-4-2-5-11-19/h2,4-7,10-13H,3,8-9,14-18H2,1H3
InChIKeySFPVBSCORYKCSD-UHFFFAOYSA-N
MW476.61 g/mol
LogP4.66
Rot. Bonds9

About 5-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole

5-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole (PubChem CID 42425716) has the molecular formula C25H28N6O2S and a molecular weight of 476.61 g/mol. Its IUPAC name is 5-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole
PubChem CID42425716
Molecular FormulaC25H28N6O2S
Molecular Weight476.61 g/mol
Exact Mass476.20
IUPAC Name5-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole
SMILESCOc1ccccc1-c1noc(CSc2nnc(CN3CCCCC3)n2Cc2ccccc2)n1
InChIInChI=1S/C25H28N6O2S/c1-32-21-13-7-6-12-20(21)24-26-23(33-29-24)18-34-25-28-27-22(17-30-14-8-3-9-15-30)31(25)16-19-10-4-2-5-11-19/h2,4-7,10-13H,3,8-9,14-18H2,1H3
InChIKeySFPVBSCORYKCSD-UHFFFAOYSA-N
XLogP4.66
TPSA82.10 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.61
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 5-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole with MolForge

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Launch Full Analysis

Related Compounds

1-[3-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-4-methoxyphenyl]ethanone
CID 16515393
5-[[4-(furan-2-ylmethyl)-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole
CID 42161480
1-[[4-benzyl-5-[(3,5-dimethylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]piperidine
CID 52553067
5-[[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole
CID 33020173
2-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
CID 16565143
1-[[4-benzyl-5-[(2-bromo-4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]piperidine
CID 16594059
5-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-(2-chlorophenyl)-1,2,4-oxadiazole
CID 9439761
5-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(4-propan-2-ylphenyl)-1,2,4-oxadiazole
CID 42424871
3-phenyl-5-[[4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 112777422
3-(2-methoxyphenyl)-5-[[4-[(3-methylphenyl)methyl]piperazin-1-yl]methyl]-1,2,4-oxadiazole
CID 30728604
5-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole
CID 4214348
4-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methoxychromen-2-one
CID 41440941

Frequently Asked Questions

What is the IUPAC name of 5-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole?
The IUPAC name of 5-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole (CID 42425716) is 5-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole is COc1ccccc1-c1noc(CSc2nnc(CN3CCCCC3)n2Cc2ccccc2)n1.
What is the InChIKey of 5-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole?
The InChIKey is SFPVBSCORYKCSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O2S/c1-32-21-13-7-6-12-20(21)24-26-23(33-29-24)18-34-25-28-27-22(17-30-14-8-3-9-15-30)31(25)16-19-10-4-2-5-11-19/h2,4-7,10-13H,3,8-9,14-18H2,1H3.
What are the key properties of 5-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole?
5-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole has a molecular weight of 476.61 g/mol, XLogP of 4.66, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 42425716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).