2-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-[(4-piperidin-1-ylphenyl)methyl]acetamide

C25H31N5O2S — CID 46662291

IUPAC2-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-[(4-piperidin-1-ylphenyl)methyl]acetamide
SMILESCOc1ccc(-n2c(C)nnc2SCC(=O)N(C)Cc2ccc(N3CCCCC3)cc2)cc1
InChIInChI=1S/C25H31N5O2S/c1-19-26-27-25(30(19)22-11-13-23(32-3)14-12-22)33-18-24(31)28(2)17-20-7-9-21(10-8-20)29-15-5-4-6-16-29/h7-14H,4-6,15-18H2,1-3H3
InChIKeyAYABUNDQYNAUBP-UHFFFAOYSA-N
MW465.62 g/mol
LogP4.33
Rot. Bonds8

About 2-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-[(4-piperidin-1-ylphenyl)methyl]acetamide

2-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-[(4-piperidin-1-ylphenyl)methyl]acetamide (PubChem CID 46662291) has the molecular formula C25H31N5O2S and a molecular weight of 465.62 g/mol. Its IUPAC name is 2-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-[(4-piperidin-1-ylphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-[(4-piperidin-1-ylphenyl)methyl]acetamide
PubChem CID46662291
Molecular FormulaC25H31N5O2S
Molecular Weight465.62 g/mol
Exact Mass465.22
IUPAC Name2-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-[(4-piperidin-1-ylphenyl)methyl]acetamide
SMILESCOc1ccc(-n2c(C)nnc2SCC(=O)N(C)Cc2ccc(N3CCCCC3)cc2)cc1
InChIInChI=1S/C25H31N5O2S/c1-19-26-27-25(30(19)22-11-13-23(32-3)14-12-22)33-18-24(31)28(2)17-20-7-9-21(10-8-20)29-15-5-4-6-16-29/h7-14H,4-6,15-18H2,1-3H3
InChIKeyAYABUNDQYNAUBP-UHFFFAOYSA-N
XLogP4.33
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.62
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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'}

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Related Compounds

1-(azocan-1-yl)-2-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 51145499
2-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone
CID 40656149
N-[(4-fluorophenyl)methyl]-N-methyl-2-[[4-(4-methylphenyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 46609132
N-[(4-fluorophenyl)methyl]-2-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 112781856
(3R)-3-acetamido-3-(4-methoxyphenyl)-N-methyl-N-[(4-piperidin-1-ylphenyl)methyl]propanamide
CID 34470758
N-[(4-methoxyphenyl)methyl]-2-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2671205
1-(4-ethylpiperazin-1-yl)-2-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 78774047
N-methyl-2-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-methylphenyl)methyl]acetamide
CID 7257217
N-[(4-methoxyphenyl)methyl]-N-methyl-2-(1-methyltetrazol-5-yl)sulfanylacetamide
CID 78760300
2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-chlorophenyl)methyl]-N-methylacetamide
CID 7879624
1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 1005602
N-methyl-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-N-[(4-piperidin-1-ylphenyl)methyl]acetamide
CID 55735880

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-[(4-piperidin-1-ylphenyl)methyl]acetamide?
The IUPAC name of 2-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-[(4-piperidin-1-ylphenyl)methyl]acetamide (CID 46662291) is 2-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-[(4-piperidin-1-ylphenyl)methyl]acetamide.
What is the SMILES notation for 2-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-[(4-piperidin-1-ylphenyl)methyl]acetamide?
The canonical SMILES for 2-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-[(4-piperidin-1-ylphenyl)methyl]acetamide is COc1ccc(-n2c(C)nnc2SCC(=O)N(C)Cc2ccc(N3CCCCC3)cc2)cc1.
What is the InChIKey of 2-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-[(4-piperidin-1-ylphenyl)methyl]acetamide?
The InChIKey is AYABUNDQYNAUBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O2S/c1-19-26-27-25(30(19)22-11-13-23(32-3)14-12-22)33-18-24(31)28(2)17-20-7-9-21(10-8-20)29-15-5-4-6-16-29/h7-14H,4-6,15-18H2,1-3H3.
What are the key properties of 2-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-[(4-piperidin-1-ylphenyl)methyl]acetamide?
2-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-[(4-piperidin-1-ylphenyl)methyl]acetamide has a molecular weight of 465.62 g/mol, XLogP of 4.33, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-[(4-piperidin-1-ylphenyl)methyl]acetamide is sourced from PubChem (CID 46662291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).