1-[4-(3,4-dimethylphenoxy)piperidin-1-yl]-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propan-1-one

C25H30N4O3S — CID 55859583

IUPAC1-[4-(3,4-dimethylphenoxy)piperidin-1-yl]-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propan-1-one
SMILESCOc1ccc(-c2n[nH]c(=S)n2CCC(=O)N2CCC(Oc3ccc(C)c(C)c3)CC2)cc1
InChIInChI=1S/C25H30N4O3S/c1-17-4-7-22(16-18(17)2)32-21-10-13-28(14-11-21)23(30)12-15-29-24(26-27-25(29)33)19-5-8-20(31-3)9-6-19/h4-9,16,21H,10-15H2,1-3H3,(H,27,33)
InChIKeyRMEWEXOPIJRPEL-UHFFFAOYSA-N
MW466.61 g/mol
LogP4.69
Rot. Bonds7

About 1-[4-(3,4-dimethylphenoxy)piperidin-1-yl]-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propan-1-one

1-[4-(3,4-dimethylphenoxy)piperidin-1-yl]-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propan-1-one (PubChem CID 55859583) has the molecular formula C25H30N4O3S and a molecular weight of 466.61 g/mol. Its IUPAC name is 1-[4-(3,4-dimethylphenoxy)piperidin-1-yl]-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propan-1-one.

Molecular Properties

Compound Name1-[4-(3,4-dimethylphenoxy)piperidin-1-yl]-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propan-1-one
PubChem CID55859583
Molecular FormulaC25H30N4O3S
Molecular Weight466.61 g/mol
Exact Mass466.20
IUPAC Name1-[4-(3,4-dimethylphenoxy)piperidin-1-yl]-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propan-1-one
SMILESCOc1ccc(-c2n[nH]c(=S)n2CCC(=O)N2CCC(Oc3ccc(C)c(C)c3)CC2)cc1
InChIInChI=1S/C25H30N4O3S/c1-17-4-7-22(16-18(17)2)32-21-10-13-28(14-11-21)23(30)12-15-29-24(26-27-25(29)33)19-5-8-20(31-3)9-6-19/h4-9,16,21H,10-15H2,1-3H3,(H,27,33)
InChIKeyRMEWEXOPIJRPEL-UHFFFAOYSA-N
XLogP4.69
TPSA72.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.61
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(3-ethylpiperidin-1-yl)-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propan-1-one
CID 55654894
3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-1-[3-(trifluoromethyl)piperidin-1-yl]propan-1-one
CID 17493540
3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-1-thiomorpholin-4-ylpropan-1-one
CID 55868813
3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]propan-1-one
CID 55955669
N-cyclohexyl-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
CID 7614526
N,N-diethyl-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
CID 34837684
1-[4-(4-methoxybenzoyl)piperidin-1-yl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propan-1-one
CID 25475346
N-(4-methoxyphenyl)-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
CID 27228950
1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propan-1-one
CID 24545054
N-[(1-ethylpyrrolidin-2-yl)methyl]-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
CID 55436122
3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-methyl-N-[(4-methylphenyl)methyl]propanamide
CID 18114353
1-[4-(4-methoxyphenoxy)piperidin-1-yl]-3-(5-methyltetrazol-1-yl)propan-1-one
CID 70729575

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,4-dimethylphenoxy)piperidin-1-yl]-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propan-1-one?
The IUPAC name of 1-[4-(3,4-dimethylphenoxy)piperidin-1-yl]-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propan-1-one (CID 55859583) is 1-[4-(3,4-dimethylphenoxy)piperidin-1-yl]-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propan-1-one.
What is the SMILES notation for 1-[4-(3,4-dimethylphenoxy)piperidin-1-yl]-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propan-1-one?
The canonical SMILES for 1-[4-(3,4-dimethylphenoxy)piperidin-1-yl]-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propan-1-one is COc1ccc(-c2n[nH]c(=S)n2CCC(=O)N2CCC(Oc3ccc(C)c(C)c3)CC2)cc1.
What is the InChIKey of 1-[4-(3,4-dimethylphenoxy)piperidin-1-yl]-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propan-1-one?
The InChIKey is RMEWEXOPIJRPEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O3S/c1-17-4-7-22(16-18(17)2)32-21-10-13-28(14-11-21)23(30)12-15-29-24(26-27-25(29)33)19-5-8-20(31-3)9-6-19/h4-9,16,21H,10-15H2,1-3H3,(H,27,33).
What are the key properties of 1-[4-(3,4-dimethylphenoxy)piperidin-1-yl]-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propan-1-one?
1-[4-(3,4-dimethylphenoxy)piperidin-1-yl]-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propan-1-one has a molecular weight of 466.61 g/mol, XLogP of 4.69, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,4-dimethylphenoxy)piperidin-1-yl]-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propan-1-one is sourced from PubChem (CID 55859583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).