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

C24H31N5O3S — CID 46545042

IUPAC2-(4-methoxyphenyl)-4-[[5-(4-methylpiperidin-1-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazole
SMILESCOc1ccc(-c2nc(CSc3nnc(N4CCC(C)CC4)n3CC3CCCO3)co2)cc1
InChIInChI=1S/C24H31N5O3S/c1-17-9-11-28(12-10-17)23-26-27-24(29(23)14-21-4-3-13-31-21)33-16-19-15-32-22(25-19)18-5-7-20(30-2)8-6-18/h5-8,15,17,21H,3-4,9-14,16H2,1-2H3
InChIKeyMVQKJKGFFUCSRY-UHFFFAOYSA-N
MW469.61 g/mol
LogP4.65
Rot. Bonds8

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

2-(4-methoxyphenyl)-4-[[5-(4-methylpiperidin-1-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazole (PubChem CID 46545042) has the molecular formula C24H31N5O3S and a molecular weight of 469.61 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-4-[[5-(4-methylpiperidin-1-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazole.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-4-[[5-(4-methylpiperidin-1-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazole
PubChem CID46545042
Molecular FormulaC24H31N5O3S
Molecular Weight469.61 g/mol
Exact Mass469.21
IUPAC Name2-(4-methoxyphenyl)-4-[[5-(4-methylpiperidin-1-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazole
SMILESCOc1ccc(-c2nc(CSc3nnc(N4CCC(C)CC4)n3CC3CCCO3)co2)cc1
InChIInChI=1S/C24H31N5O3S/c1-17-9-11-28(12-10-17)23-26-27-24(29(23)14-21-4-3-13-31-21)33-16-19-15-32-22(25-19)18-5-7-20(30-2)8-6-18/h5-8,15,17,21H,3-4,9-14,16H2,1-2H3
InChIKeyMVQKJKGFFUCSRY-UHFFFAOYSA-N
XLogP4.65
TPSA78.44 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.61
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

2-(3-fluorophenyl)-4-[[5-(4-methylpiperidin-1-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazole
CID 46593982
2-(4-fluorophenyl)-4-[[5-(4-methoxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazole
CID 24666087
5-methyl-3-[[5-(4-methylpiperidin-1-yl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2-oxazole
CID 51929647
2-(2,4-dimethylphenyl)-4-[[5-(4-methoxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazole
CID 24674940
3-(4-chlorophenyl)-5-[[5-(4-methylpiperidin-1-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 24613525
4-methyl-1-[5-(2-methylprop-2-enylsulfanyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]piperidine
CID 94579907
7-chloro-2-[[5-(4-methylpiperidin-1-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
CID 55496964
4-methyl-1-[4-(oxolan-2-ylmethyl)-5-[[3-(2,2,2-trifluoroethoxy)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]piperidine
CID 60541315
5-(4-methylphenyl)-3-[[4-(oxolan-2-ylmethyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 24669478
3-(4-methoxyphenyl)-5-[(4-methylphenyl)methylsulfanyl]-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazole
CID 7459369
3-[[5-(4-methylpiperidin-1-yl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]quinoline
CID 124883391
1-(5-fluoro-2-methoxyphenyl)-2-[[5-(4-methylpiperidin-1-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 46509645

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)-4-[[5-(4-methylpiperidin-1-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazole?
The IUPAC name of 2-(4-methoxyphenyl)-4-[[5-(4-methylpiperidin-1-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazole (CID 46545042) is 2-(4-methoxyphenyl)-4-[[5-(4-methylpiperidin-1-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazole.
What is the SMILES notation for 2-(4-methoxyphenyl)-4-[[5-(4-methylpiperidin-1-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazole?
The canonical SMILES for 2-(4-methoxyphenyl)-4-[[5-(4-methylpiperidin-1-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazole is COc1ccc(-c2nc(CSc3nnc(N4CCC(C)CC4)n3CC3CCCO3)co2)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)-4-[[5-(4-methylpiperidin-1-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazole?
The InChIKey is MVQKJKGFFUCSRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N5O3S/c1-17-9-11-28(12-10-17)23-26-27-24(29(23)14-21-4-3-13-31-21)33-16-19-15-32-22(25-19)18-5-7-20(30-2)8-6-18/h5-8,15,17,21H,3-4,9-14,16H2,1-2H3.
What are the key properties of 2-(4-methoxyphenyl)-4-[[5-(4-methylpiperidin-1-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazole?
2-(4-methoxyphenyl)-4-[[5-(4-methylpiperidin-1-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazole has a molecular weight of 469.61 g/mol, XLogP of 4.65, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)-4-[[5-(4-methylpiperidin-1-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazole is sourced from PubChem (CID 46545042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).