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

C25H27N5O2S — CID 24604672

IUPAC3-(4-methoxyphenyl)-5-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2-oxazole
SMILESCOc1ccc(-c2cc(CSc3nnc(CN4CCCCC4)n3-c3ccccc3)on2)cc1
InChIInChI=1S/C25H27N5O2S/c1-31-21-12-10-19(11-13-21)23-16-22(32-28-23)18-33-25-27-26-24(17-29-14-6-3-7-15-29)30(25)20-8-4-2-5-9-20/h2,4-5,8-13,16H,3,6-7,14-15,17-18H2,1H3
InChIKeyJCHHBAVJTVWZNV-UHFFFAOYSA-N
MW461.59 g/mol
LogP5.21
Rot. Bonds8

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

3-(4-methoxyphenyl)-5-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2-oxazole (PubChem CID 24604672) has the molecular formula C25H27N5O2S and a molecular weight of 461.59 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-5-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2-oxazole.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-5-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2-oxazole
PubChem CID24604672
Molecular FormulaC25H27N5O2S
Molecular Weight461.59 g/mol
Exact Mass461.19
IUPAC Name3-(4-methoxyphenyl)-5-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2-oxazole
SMILESCOc1ccc(-c2cc(CSc3nnc(CN4CCCCC4)n3-c3ccccc3)on2)cc1
InChIInChI=1S/C25H27N5O2S/c1-31-21-12-10-19(11-13-21)23-16-22(32-28-23)18-33-25-27-26-24(17-29-14-6-3-7-15-29)30(25)20-8-4-2-5-9-20/h2,4-5,8-13,16H,3,6-7,14-15,17-18H2,1H3
InChIKeyJCHHBAVJTVWZNV-UHFFFAOYSA-N
XLogP5.21
TPSA69.21 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.59
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

7-methoxy-4-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]chromen-2-one
CID 41256912
1-[[5-[(2-methylphenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]piperidine
CID 112777447
3-phenyl-5-[[4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 112777422
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
5-[[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methyl]-3-(4-methoxyphenyl)-1,2-oxazole
CID 24617569
1-[[5-[2-(4-ethoxyphenoxy)ethylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]piperidine
CID 99136913
1-[[5-[(2-fluorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]piperidine
CID 30394557
5-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-(4-methoxyphenyl)-1,2-oxazole
CID 16580363
2-(4-fluorophenyl)-4-[[4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazole
CID 46458739
4-[[4-(4-fluorophenyl)-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(2-methoxyphenyl)-1,3-thiazole
CID 16515730
3-methyl-5-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2-oxazole
CID 17487735
3-[(1-methylimidazol-2-yl)methylsulfanyl]-4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazole
CID 52662315

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-5-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2-oxazole?
The IUPAC name of 3-(4-methoxyphenyl)-5-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2-oxazole (CID 24604672) is 3-(4-methoxyphenyl)-5-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2-oxazole.
What is the SMILES notation for 3-(4-methoxyphenyl)-5-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2-oxazole?
The canonical SMILES for 3-(4-methoxyphenyl)-5-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2-oxazole is COc1ccc(-c2cc(CSc3nnc(CN4CCCCC4)n3-c3ccccc3)on2)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-5-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2-oxazole?
The InChIKey is JCHHBAVJTVWZNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O2S/c1-31-21-12-10-19(11-13-21)23-16-22(32-28-23)18-33-25-27-26-24(17-29-14-6-3-7-15-29)30(25)20-8-4-2-5-9-20/h2,4-5,8-13,16H,3,6-7,14-15,17-18H2,1H3.
What are the key properties of 3-(4-methoxyphenyl)-5-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2-oxazole?
3-(4-methoxyphenyl)-5-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2-oxazole has a molecular weight of 461.59 g/mol, XLogP of 5.21, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-5-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2-oxazole is sourced from PubChem (CID 24604672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).