1-[2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide

C25H30N6O2S — CID 55636495

IUPAC1-[2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide
SMILESCc1ccc(C)c(-n2c(C)nnc2SCC(=O)N2CCC(C(=O)NCc3cccnc3)CC2)c1
InChIInChI=1S/C25H30N6O2S/c1-17-6-7-18(2)22(13-17)31-19(3)28-29-25(31)34-16-23(32)30-11-8-21(9-12-30)24(33)27-15-20-5-4-10-26-14-20/h4-7,10,13-14,21H,8-9,11-12,15-16H2,1-3H3,(H,27,33)
InChIKeyWKNYZJIEOHHMOM-UHFFFAOYSA-N
MW478.62 g/mol
LogP3.23
Rot. Bonds7

About 1-[2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide

1-[2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide (PubChem CID 55636495) has the molecular formula C25H30N6O2S and a molecular weight of 478.62 g/mol. Its IUPAC name is 1-[2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide
PubChem CID55636495
Molecular FormulaC25H30N6O2S
Molecular Weight478.62 g/mol
Exact Mass478.22
IUPAC Name1-[2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide
SMILESCc1ccc(C)c(-n2c(C)nnc2SCC(=O)N2CCC(C(=O)NCc3cccnc3)CC2)c1
InChIInChI=1S/C25H30N6O2S/c1-17-6-7-18(2)22(13-17)31-19(3)28-29-25(31)34-16-23(32)30-11-8-21(9-12-30)24(33)27-15-20-5-4-10-26-14-20/h4-7,10,13-14,21H,8-9,11-12,15-16H2,1-3H3,(H,27,33)
InChIKeyWKNYZJIEOHHMOM-UHFFFAOYSA-N
XLogP3.23
TPSA93.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.62
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

N-cyclohexyl-4-[2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperazine-1-carboxamide
CID 55634562
2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]ethanone
CID 112800251
1-(4-methylbenzoyl)-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide
CID 796244
4-N-(pyridin-3-ylmethyl)piperidine-1,4-dicarboxamide
CID 71166492
2-[[4-(2,5-dimethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone
CID 3214532
2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-[3-(morpholine-4-carbonyl)piperidin-1-yl]ethanone
CID 55517963
2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-ethylphenyl)methyl]-N-(pyridin-3-ylmethyl)acetamide
CID 55360777
4-N-benzyl-1-N-(pyridin-3-ylmethyl)piperidine-1,4-dicarboxamide
CID 86911861
2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
CID 2544184
1-[1-(3-methylpentanoyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide
CID 45230403
1-[1-(4-methylphenyl)sulfonylpiperidine-4-carbonyl]-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide
CID 3245670
1-(2-cyclopentyloxyacetyl)-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide
CID 60506587

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide?
The IUPAC name of 1-[2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide (CID 55636495) is 1-[2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide.
What is the SMILES notation for 1-[2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide?
The canonical SMILES for 1-[2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide is Cc1ccc(C)c(-n2c(C)nnc2SCC(=O)N2CCC(C(=O)NCc3cccnc3)CC2)c1.
What is the InChIKey of 1-[2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide?
The InChIKey is WKNYZJIEOHHMOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N6O2S/c1-17-6-7-18(2)22(13-17)31-19(3)28-29-25(31)34-16-23(32)30-11-8-21(9-12-30)24(33)27-15-20-5-4-10-26-14-20/h4-7,10,13-14,21H,8-9,11-12,15-16H2,1-3H3,(H,27,33).
What are the key properties of 1-[2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide?
1-[2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide has a molecular weight of 478.62 g/mol, XLogP of 3.23, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide is sourced from PubChem (CID 55636495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).