N-[1-(4-cyanophenyl)piperidin-4-yl]-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide

C24H26N6OS — CID 86868642

IUPACN-[1-(4-cyanophenyl)piperidin-4-yl]-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
SMILESCc1cccc(-c2n[nH]c(=S)n2CCC(=O)NC2CCN(c3ccc(C#N)cc3)CC2)c1
InChIInChI=1S/C24H26N6OS/c1-17-3-2-4-19(15-17)23-27-28-24(32)30(23)14-11-22(31)26-20-9-12-29(13-10-20)21-7-5-18(16-25)6-8-21/h2-8,15,20H,9-14H2,1H3,(H,26,31)(H,28,32)
InChIKeyUHSURUTUXBMICE-UHFFFAOYSA-N
MW446.58 g/mol
LogP3.96
Rot. Bonds6

About N-[1-(4-cyanophenyl)piperidin-4-yl]-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide

N-[1-(4-cyanophenyl)piperidin-4-yl]-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide (PubChem CID 86868642) has the molecular formula C24H26N6OS and a molecular weight of 446.58 g/mol. Its IUPAC name is N-[1-(4-cyanophenyl)piperidin-4-yl]-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide.

Molecular Properties

Compound NameN-[1-(4-cyanophenyl)piperidin-4-yl]-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
PubChem CID86868642
Molecular FormulaC24H26N6OS
Molecular Weight446.58 g/mol
Exact Mass446.19
IUPAC NameN-[1-(4-cyanophenyl)piperidin-4-yl]-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
SMILESCc1cccc(-c2n[nH]c(=S)n2CCC(=O)NC2CCN(c3ccc(C#N)cc3)CC2)c1
InChIInChI=1S/C24H26N6OS/c1-17-3-2-4-19(15-17)23-27-28-24(32)30(23)14-11-22(31)26-20-9-12-29(13-10-20)21-7-5-18(16-25)6-8-21/h2-8,15,20H,9-14H2,1H3,(H,26,31)(H,28,32)
InChIKeyUHSURUTUXBMICE-UHFFFAOYSA-N
XLogP3.96
TPSA89.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.58
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(4-cyanophenyl)piperidin-4-yl]-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
CID 86868641
N-[1-(furan-3-carbonyl)piperidin-4-yl]-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
CID 38199173
N-[2-(cyclopropylamino)-2-oxoethyl]-N-methyl-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
CID 78810543
3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-propan-2-ylpropanamide
CID 27648229
N'-[3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanoyl]benzohydrazide
CID 51274662
1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propan-1-one
CID 87042201
2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[4-(3-methylpyrrolidin-1-yl)phenyl]acetamide
CID 56557895
N-(3-hydroxypropyl)-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
CID 78854915
N-[1-(4-cyanophenyl)piperidin-4-yl]-3-[(2,5-dimethylphenyl)sulfonylamino]propanamide
CID 86868590
N-(4-cyclopentylsulfanylphenyl)-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
CID 46598314
N-(6-methylheptan-2-yl)-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
CID 51204931
N-cyclohexyl-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
CID 7614526

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-cyanophenyl)piperidin-4-yl]-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide?
The IUPAC name of N-[1-(4-cyanophenyl)piperidin-4-yl]-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide (CID 86868642) is N-[1-(4-cyanophenyl)piperidin-4-yl]-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide.
What is the SMILES notation for N-[1-(4-cyanophenyl)piperidin-4-yl]-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide?
The canonical SMILES for N-[1-(4-cyanophenyl)piperidin-4-yl]-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide is Cc1cccc(-c2n[nH]c(=S)n2CCC(=O)NC2CCN(c3ccc(C#N)cc3)CC2)c1.
What is the InChIKey of N-[1-(4-cyanophenyl)piperidin-4-yl]-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide?
The InChIKey is UHSURUTUXBMICE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6OS/c1-17-3-2-4-19(15-17)23-27-28-24(32)30(23)14-11-22(31)26-20-9-12-29(13-10-20)21-7-5-18(16-25)6-8-21/h2-8,15,20H,9-14H2,1H3,(H,26,31)(H,28,32).
What are the key properties of N-[1-(4-cyanophenyl)piperidin-4-yl]-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide?
N-[1-(4-cyanophenyl)piperidin-4-yl]-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide has a molecular weight of 446.58 g/mol, XLogP of 3.96, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-cyanophenyl)piperidin-4-yl]-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide is sourced from PubChem (CID 86868642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).