N-cyclohexyl-4-[2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperazine-1-carboxamide

C24H34N6O2S — CID 55634562

IUPACN-cyclohexyl-4-[2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperazine-1-carboxamide
SMILESCc1ccc(C)c(-n2c(C)nnc2SCC(=O)N2CCN(C(=O)NC3CCCCC3)CC2)c1
InChIInChI=1S/C24H34N6O2S/c1-17-9-10-18(2)21(15-17)30-19(3)26-27-24(30)33-16-22(31)28-11-13-29(14-12-28)23(32)25-20-7-5-4-6-8-20/h9-10,15,20H,4-8,11-14,16H2,1-3H3,(H,25,32)
InChIKeyRLLSXDDZBWELOX-UHFFFAOYSA-N
MW470.64 g/mol
LogP3.47
Rot. Bonds5

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

N-cyclohexyl-4-[2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperazine-1-carboxamide (PubChem CID 55634562) has the molecular formula C24H34N6O2S and a molecular weight of 470.64 g/mol. Its IUPAC name is N-cyclohexyl-4-[2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-cyclohexyl-4-[2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperazine-1-carboxamide
PubChem CID55634562
Molecular FormulaC24H34N6O2S
Molecular Weight470.64 g/mol
Exact Mass470.25
IUPAC NameN-cyclohexyl-4-[2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperazine-1-carboxamide
SMILESCc1ccc(C)c(-n2c(C)nnc2SCC(=O)N2CCN(C(=O)NC3CCCCC3)CC2)c1
InChIInChI=1S/C24H34N6O2S/c1-17-9-10-18(2)21(15-17)30-19(3)26-27-24(30)33-16-22(31)28-11-13-29(14-12-28)23(32)25-20-7-5-4-6-8-20/h9-10,15,20H,4-8,11-14,16H2,1-3H3,(H,25,32)
InChIKeyRLLSXDDZBWELOX-UHFFFAOYSA-N
XLogP3.47
TPSA83.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.64
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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
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]-1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]ethanone
CID 55917621
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
2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(3-methylbut-2-enyl)piperidin-4-yl]acetamide
CID 56568173
1-(azepan-1-yl)-2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 40550191
2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
CID 2544184
N-cyclohexyl-4-[2-(2,4-dimethylphenyl)acetyl]-1,4-diazepane-1-carboxamide
CID 110813819
2-[[4-(2,5-dimethylphenyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
CID 654123
N-cyclopentyl-4-[2-(2,4-dimethylphenyl)acetyl]-1,4-diazepane-1-carboxamide
CID 110813824
6-[[4-(2,5-dimethylphenyl)-5-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione
CID 3464227
2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-hydroxypropan-2-yl)acetamide
CID 78856886

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-4-[2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperazine-1-carboxamide?
The IUPAC name of N-cyclohexyl-4-[2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperazine-1-carboxamide (CID 55634562) is N-cyclohexyl-4-[2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperazine-1-carboxamide.
What is the SMILES notation for N-cyclohexyl-4-[2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperazine-1-carboxamide?
The canonical SMILES for N-cyclohexyl-4-[2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperazine-1-carboxamide is Cc1ccc(C)c(-n2c(C)nnc2SCC(=O)N2CCN(C(=O)NC3CCCCC3)CC2)c1.
What is the InChIKey of N-cyclohexyl-4-[2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperazine-1-carboxamide?
The InChIKey is RLLSXDDZBWELOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N6O2S/c1-17-9-10-18(2)21(15-17)30-19(3)26-27-24(30)33-16-22(31)28-11-13-29(14-12-28)23(32)25-20-7-5-4-6-8-20/h9-10,15,20H,4-8,11-14,16H2,1-3H3,(H,25,32).
What are the key properties of N-cyclohexyl-4-[2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperazine-1-carboxamide?
N-cyclohexyl-4-[2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperazine-1-carboxamide has a molecular weight of 470.64 g/mol, XLogP of 3.47, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-4-[2-[[4-(2,5-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperazine-1-carboxamide is sourced from PubChem (CID 55634562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).