2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanyl-1-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]ethanone

C21H27N7OS — CID 86973881

IUPAC2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanyl-1-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]ethanone
SMILESCc1cc(C)cc(-n2ccnc2SCC(=O)N2CCN(Cc3n[nH]c(C)n3)CC2)c1
InChIInChI=1S/C21H27N7OS/c1-15-10-16(2)12-18(11-15)28-5-4-22-21(28)30-14-20(29)27-8-6-26(7-9-27)13-19-23-17(3)24-25-19/h4-5,10-12H,6-9,13-14H2,1-3H3,(H,23,24,25)
InChIKeyMLRNKCLRBIAPFM-UHFFFAOYSA-N
MW425.56 g/mol
LogP2.35
Rot. Bonds6

About 2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanyl-1-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]ethanone

2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanyl-1-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]ethanone (PubChem CID 86973881) has the molecular formula C21H27N7OS and a molecular weight of 425.56 g/mol. Its IUPAC name is 2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanyl-1-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanyl-1-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]ethanone
PubChem CID86973881
Molecular FormulaC21H27N7OS
Molecular Weight425.56 g/mol
Exact Mass425.20
IUPAC Name2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanyl-1-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]ethanone
SMILESCc1cc(C)cc(-n2ccnc2SCC(=O)N2CCN(Cc3n[nH]c(C)n3)CC2)c1
InChIInChI=1S/C21H27N7OS/c1-15-10-16(2)12-18(11-15)28-5-4-22-21(28)30-14-20(29)27-8-6-26(7-9-27)13-19-23-17(3)24-25-19/h4-5,10-12H,6-9,13-14H2,1-3H3,(H,23,24,25)
InChIKeyMLRNKCLRBIAPFM-UHFFFAOYSA-N
XLogP2.35
TPSA82.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.56
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanyl-1-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]ethanone with MolForge

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Related Compounds

N-tert-butyl-2-[4-[2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanylacetyl]piperazin-1-yl]acetamide
CID 24572763
4-[[4-[2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanylacetyl]-1,4-diazepan-1-yl]methyl]benzonitrile
CID 55511747
2-cyclopentyl-1-[4-[2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanylacetyl]piperazin-1-yl]ethanone
CID 55564433
1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanylethanone
CID 40664634
2-[1-(3-methylphenyl)imidazol-2-yl]sulfanyl-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethanone
CID 38014286
2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanyl-1-[4-(4-methoxybenzoyl)piperidin-1-yl]ethanone
CID 25476629
1-[4-(2,4-dimethoxybenzoyl)piperazin-1-yl]-2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanylethanone
CID 55906121
2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanyl-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)ethanone
CID 112814536
1-[2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanylacetyl]-N-pentylpiperidine-4-carboxamide
CID 55839021
1-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazin-1-yl]-2-[1-(3-methoxyphenyl)imidazol-2-yl]sulfanylethanone
CID 24579913
2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanyl-N-ethylacetamide
CID 30803081
1-[2-[1-(3-methylphenyl)imidazol-2-yl]sulfanylacetyl]piperidine-4-carboxamide
CID 40665734

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanyl-1-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]ethanone?
The IUPAC name of 2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanyl-1-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]ethanone (CID 86973881) is 2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanyl-1-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanyl-1-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanyl-1-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]ethanone is Cc1cc(C)cc(-n2ccnc2SCC(=O)N2CCN(Cc3n[nH]c(C)n3)CC2)c1.
What is the InChIKey of 2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanyl-1-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]ethanone?
The InChIKey is MLRNKCLRBIAPFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N7OS/c1-15-10-16(2)12-18(11-15)28-5-4-22-21(28)30-14-20(29)27-8-6-26(7-9-27)13-19-23-17(3)24-25-19/h4-5,10-12H,6-9,13-14H2,1-3H3,(H,23,24,25).
What are the key properties of 2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanyl-1-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]ethanone?
2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanyl-1-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]ethanone has a molecular weight of 425.56 g/mol, XLogP of 2.35, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanyl-1-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 86973881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).