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

C25H31N5OS — CID 24551967

IUPACN-methyl-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[(4-piperidin-1-ylphenyl)methyl]propanamide
SMILESCc1ccc(-c2n[nH]c(=S)n2CCC(=O)N(C)Cc2ccc(N3CCCCC3)cc2)cc1
InChIInChI=1S/C25H31N5OS/c1-19-6-10-21(11-7-19)24-26-27-25(32)30(24)17-14-23(31)28(2)18-20-8-12-22(13-9-20)29-15-4-3-5-16-29/h6-13H,3-5,14-18H2,1-2H3,(H,27,32)
InChIKeySXUFNVUXSKUURV-UHFFFAOYSA-N
MW449.62 g/mol
LogP4.96
Rot. Bonds7

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

N-methyl-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[(4-piperidin-1-ylphenyl)methyl]propanamide (PubChem CID 24551967) has the molecular formula C25H31N5OS and a molecular weight of 449.62 g/mol. Its IUPAC name is N-methyl-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[(4-piperidin-1-ylphenyl)methyl]propanamide.

Molecular Properties

Compound NameN-methyl-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[(4-piperidin-1-ylphenyl)methyl]propanamide
PubChem CID24551967
Molecular FormulaC25H31N5OS
Molecular Weight449.62 g/mol
Exact Mass449.22
IUPAC NameN-methyl-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[(4-piperidin-1-ylphenyl)methyl]propanamide
SMILESCc1ccc(-c2n[nH]c(=S)n2CCC(=O)N(C)Cc2ccc(N3CCCCC3)cc2)cc1
InChIInChI=1S/C25H31N5OS/c1-19-6-10-21(11-7-19)24-26-27-25(32)30(24)17-14-23(31)28(2)18-20-8-12-22(13-9-20)29-15-4-3-5-16-29/h6-13H,3-5,14-18H2,1-2H3,(H,27,32)
InChIKeySXUFNVUXSKUURV-UHFFFAOYSA-N
XLogP4.96
TPSA57.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.62
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[(4-fluorophenyl)methyl]-N-methyl-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
CID 46474475
3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-methyl-N-[(4-methylphenyl)methyl]propanamide
CID 18114353
N-methyl-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[(2-pyrrolidin-1-ylphenyl)methyl]propanamide
CID 55415811
N-[(4-ethoxyphenyl)methyl]-N-methyl-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
CID 24546568
N-methyl-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(2-methylpropyl)propanamide
CID 134058033
N-methyl-N-[(4-piperidin-1-ylphenyl)methyl]-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)acetamide
CID 24551997
N-methyl-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide
CID 24545034
2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(5-piperidin-1-yl-2-pyridinyl)acetamide
CID 78878181
N-[2-(tert-butylamino)-2-oxoethyl]-N-methyl-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
CID 46655556
3-(2,4-dioxoquinazolin-1-yl)-N-methyl-N-[(4-piperidin-1-ylphenyl)methyl]propanamide
CID 24552041
N-[1-(4-cyanophenyl)piperidin-4-yl]-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
CID 86868641
N-methyl-3-oxo-N-[(4-piperidin-1-ylphenyl)methyl]butanamide
CID 18072731

Frequently Asked Questions

What is the IUPAC name of N-methyl-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[(4-piperidin-1-ylphenyl)methyl]propanamide?
The IUPAC name of N-methyl-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[(4-piperidin-1-ylphenyl)methyl]propanamide (CID 24551967) is N-methyl-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[(4-piperidin-1-ylphenyl)methyl]propanamide.
What is the SMILES notation for N-methyl-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[(4-piperidin-1-ylphenyl)methyl]propanamide?
The canonical SMILES for N-methyl-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[(4-piperidin-1-ylphenyl)methyl]propanamide is Cc1ccc(-c2n[nH]c(=S)n2CCC(=O)N(C)Cc2ccc(N3CCCCC3)cc2)cc1.
What is the InChIKey of N-methyl-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[(4-piperidin-1-ylphenyl)methyl]propanamide?
The InChIKey is SXUFNVUXSKUURV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5OS/c1-19-6-10-21(11-7-19)24-26-27-25(32)30(24)17-14-23(31)28(2)18-20-8-12-22(13-9-20)29-15-4-3-5-16-29/h6-13H,3-5,14-18H2,1-2H3,(H,27,32).
What are the key properties of N-methyl-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[(4-piperidin-1-ylphenyl)methyl]propanamide?
N-methyl-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[(4-piperidin-1-ylphenyl)methyl]propanamide has a molecular weight of 449.62 g/mol, XLogP of 4.96, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[(4-piperidin-1-ylphenyl)methyl]propanamide is sourced from PubChem (CID 24551967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).