1-[2-[[5-benzyl-4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]piperidine-4-carboxamide

C26H31N5O2S — CID 85480221

IUPAC1-[2-[[5-benzyl-4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]piperidine-4-carboxamide
SMILESCc1ccc(-n2c(Cc3ccccc3)nnc2SC(C)C(=O)N2CCC(C(N)=O)CC2)c(C)c1
InChIInChI=1S/C26H31N5O2S/c1-17-9-10-22(18(2)15-17)31-23(16-20-7-5-4-6-8-20)28-29-26(31)34-19(3)25(33)30-13-11-21(12-14-30)24(27)32/h4-10,15,19,21H,11-14,16H2,1-3H3,(H2,27,32)
InChIKeyKVEBURNUVXQSDB-UHFFFAOYSA-N
MW477.63 g/mol
LogP3.68
Rot. Bonds7

About 1-[2-[[5-benzyl-4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]piperidine-4-carboxamide

1-[2-[[5-benzyl-4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]piperidine-4-carboxamide (PubChem CID 85480221) has the molecular formula C26H31N5O2S and a molecular weight of 477.63 g/mol. Its IUPAC name is 1-[2-[[5-benzyl-4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[2-[[5-benzyl-4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]piperidine-4-carboxamide
PubChem CID85480221
Molecular FormulaC26H31N5O2S
Molecular Weight477.63 g/mol
Exact Mass477.22
IUPAC Name1-[2-[[5-benzyl-4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]piperidine-4-carboxamide
SMILESCc1ccc(-n2c(Cc3ccccc3)nnc2SC(C)C(=O)N2CCC(C(N)=O)CC2)c(C)c1
InChIInChI=1S/C26H31N5O2S/c1-17-9-10-22(18(2)15-17)31-23(16-20-7-5-4-6-8-20)28-29-26(31)34-19(3)25(33)30-13-11-21(12-14-30)24(27)32/h4-10,15,19,21H,11-14,16H2,1-3H3,(H2,27,32)
InChIKeyKVEBURNUVXQSDB-UHFFFAOYSA-N
XLogP3.68
TPSA94.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.63
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[2-[[5-benzyl-4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]piperidine-4-carboxamide with MolForge

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Related Compounds

1-[2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]piperidine-4-carboxamide
CID 55524330
2-[[5-benzyl-4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)propanamide
CID 16526791
2-[[5-benzyl-4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylpiperazin-1-yl)ethanone
CID 112779147
2-[[5-benzyl-4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(dicyclopropylmethyl)acetamide
CID 31052227
2-[[5-benzyl-4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoylacetamide
CID 40608187
1-[2-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]piperidine-4-carboxamide
CID 55540469
1-[2-[[5-(2-chlorophenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]piperidine-4-carboxamide
CID 55523567
1-[2-[[4-benzyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]piperidine-4-carboxamide
CID 55526386
2-[[5-benzyl-4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide
CID 29383691
1-[(2R)-2-(4-methylphenyl)sulfanylpropanoyl]piperidine-4-carboxamide
CID 848339
1-(4-benzylpiperidin-1-yl)-2-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 46674789
(2S)-2-[[5-benzyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropylpropanamide
CID 7257131

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[5-benzyl-4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]piperidine-4-carboxamide?
The IUPAC name of 1-[2-[[5-benzyl-4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]piperidine-4-carboxamide (CID 85480221) is 1-[2-[[5-benzyl-4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[2-[[5-benzyl-4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[2-[[5-benzyl-4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]piperidine-4-carboxamide is Cc1ccc(-n2c(Cc3ccccc3)nnc2SC(C)C(=O)N2CCC(C(N)=O)CC2)c(C)c1.
What is the InChIKey of 1-[2-[[5-benzyl-4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]piperidine-4-carboxamide?
The InChIKey is KVEBURNUVXQSDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O2S/c1-17-9-10-22(18(2)15-17)31-23(16-20-7-5-4-6-8-20)28-29-26(31)34-19(3)25(33)30-13-11-21(12-14-30)24(27)32/h4-10,15,19,21H,11-14,16H2,1-3H3,(H2,27,32).
What are the key properties of 1-[2-[[5-benzyl-4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]piperidine-4-carboxamide?
1-[2-[[5-benzyl-4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]piperidine-4-carboxamide has a molecular weight of 477.63 g/mol, XLogP of 3.68, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[5-benzyl-4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]piperidine-4-carboxamide is sourced from PubChem (CID 85480221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).