2-(1,3-benzodioxol-5-yl)-4-[[5-(2-cyclohexylethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole

C22H26N4O2S2 — CID 17383816

IUPAC2-(1,3-benzodioxol-5-yl)-4-[[5-(2-cyclohexylethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
SMILESCn1c(CCC2CCCCC2)nnc1SCc1csc(-c2ccc3c(c2)OCO3)n1
InChIInChI=1S/C22H26N4O2S2/c1-26-20(10-7-15-5-3-2-4-6-15)24-25-22(26)30-13-17-12-29-21(23-17)16-8-9-18-19(11-16)28-14-27-18/h8-9,11-12,15H,2-7,10,13-14H2,1H3
InChIKeyXDBWXEFRIJEYOC-UHFFFAOYSA-N
MW442.61 g/mol
LogP5.47
Rot. Bonds7

About 2-(1,3-benzodioxol-5-yl)-4-[[5-(2-cyclohexylethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole

2-(1,3-benzodioxol-5-yl)-4-[[5-(2-cyclohexylethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole (PubChem CID 17383816) has the molecular formula C22H26N4O2S2 and a molecular weight of 442.61 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-4-[[5-(2-cyclohexylethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-4-[[5-(2-cyclohexylethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
PubChem CID17383816
Molecular FormulaC22H26N4O2S2
Molecular Weight442.61 g/mol
Exact Mass442.15
IUPAC Name2-(1,3-benzodioxol-5-yl)-4-[[5-(2-cyclohexylethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
SMILESCn1c(CCC2CCCCC2)nnc1SCc1csc(-c2ccc3c(c2)OCO3)n1
InChIInChI=1S/C22H26N4O2S2/c1-26-20(10-7-15-5-3-2-4-6-15)24-25-22(26)30-13-17-12-29-21(23-17)16-8-9-18-19(11-16)28-14-27-18/h8-9,11-12,15H,2-7,10,13-14H2,1H3
InChIKeyXDBWXEFRIJEYOC-UHFFFAOYSA-N
XLogP5.47
TPSA62.06 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.61
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

4-[[5-(1,3-benzodioxol-5-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(4-methylphenyl)-1,3-thiazole
CID 17060421
2-(1,3-benzodioxol-5-yl)-4-[[5-[(3,4-dimethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
CID 21165631
2-(1,3-benzodioxol-5-yl)-4-[[5-(4-cyclopentyloxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
CID 19642283
2-(1,3-benzodioxol-5-yl)-4-[[5-(5-methylthiophen-3-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
CID 19717554
2-(1,3-benzodioxol-5-yl)-4-[[5-[1-(4-bromophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
CID 19637921
2-(1,3-benzodioxol-5-yl)-4-[[5-[1-(2,5-dichlorophenoxy)ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
CID 19638265
2-(1,3-benzodioxol-5-yl)-4-[(5-cyclopentyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole
CID 17381561
3-[5-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]-N,N-dimethylaniline
CID 17303936
2-(1,3-benzodioxol-5-yl)-4-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
CID 19644242
2-(1,3-benzodioxol-5-yl)-4-[[5-(5-bromofuran-2-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
CID 19725291
2-(1,3-benzodioxol-5-yl)-4-[[4-ethyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
CID 21165016
2-(1,3-benzodioxol-5-yl)-4-[[5-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
CID 17305623

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-4-[[5-(2-cyclohexylethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-4-[[5-(2-cyclohexylethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole (CID 17383816) is 2-(1,3-benzodioxol-5-yl)-4-[[5-(2-cyclohexylethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-4-[[5-(2-cyclohexylethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-4-[[5-(2-cyclohexylethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole is Cn1c(CCC2CCCCC2)nnc1SCc1csc(-c2ccc3c(c2)OCO3)n1.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-4-[[5-(2-cyclohexylethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole?
The InChIKey is XDBWXEFRIJEYOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O2S2/c1-26-20(10-7-15-5-3-2-4-6-15)24-25-22(26)30-13-17-12-29-21(23-17)16-8-9-18-19(11-16)28-14-27-18/h8-9,11-12,15H,2-7,10,13-14H2,1H3.
What are the key properties of 2-(1,3-benzodioxol-5-yl)-4-[[5-(2-cyclohexylethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole?
2-(1,3-benzodioxol-5-yl)-4-[[5-(2-cyclohexylethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole has a molecular weight of 442.61 g/mol, XLogP of 5.47, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-4-[[5-(2-cyclohexylethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole is sourced from PubChem (CID 17383816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).