4-[[5-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-4-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine

C23H27N5O2S — CID 118756696

IUPAC4-[[5-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-4-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine
SMILESCn1c(SCc2ccncc2)nnc1C1CCN(Cc2ccc3c(c2)OCCO3)CC1
InChIInChI=1S/C23H27N5O2S/c1-27-22(25-26-23(27)31-16-17-4-8-24-9-5-17)19-6-10-28(11-7-19)15-18-2-3-20-21(14-18)30-13-12-29-20/h2-5,8-9,14,19H,6-7,10-13,15-16H2,1H3
InChIKeyVVJRBITXRJYLFC-UHFFFAOYSA-N
MW437.57 g/mol
LogP3.65
Rot. Bonds6

About 4-[[5-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-4-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine

4-[[5-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-4-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine (PubChem CID 118756696) has the molecular formula C23H27N5O2S and a molecular weight of 437.57 g/mol. Its IUPAC name is 4-[[5-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-4-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine.

Molecular Properties

Compound Name4-[[5-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-4-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine
PubChem CID118756696
Molecular FormulaC23H27N5O2S
Molecular Weight437.57 g/mol
Exact Mass437.19
IUPAC Name4-[[5-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-4-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine
SMILESCn1c(SCc2ccncc2)nnc1C1CCN(Cc2ccc3c(c2)OCCO3)CC1
InChIInChI=1S/C23H27N5O2S/c1-27-22(25-26-23(27)31-16-17-4-8-24-9-5-17)19-6-10-28(11-7-19)15-18-2-3-20-21(14-18)30-13-12-29-20/h2-5,8-9,14,19H,6-7,10-13,15-16H2,1H3
InChIKeyVVJRBITXRJYLFC-UHFFFAOYSA-N
XLogP3.65
TPSA65.30 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.57
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 4-[[5-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-4-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine with MolForge

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Launch Full Analysis

Related Compounds

1-(1,3-benzodioxol-5-ylmethyl)-3-(4-methyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)piperidine
CID 126465931
1-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 154762946
2-(1,3-benzodioxol-5-yl)-1-[4-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone
CID 6489327
1-[[4-methyl-5-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-1,2,4-triazol-3-yl]methyl]azepane
CID 72884249
(1R,5S)-6-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
CID 133125844
2-[2-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 6489467
3-[[5-[1-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]piperidin-4-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine
CID 6489325
(3S)-3-(5-benzylsulfanyl-4-methyl-1,2,4-triazol-3-yl)-1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]piperidine
CID 26347361
4-[5-[(4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]piperidine;hydrochloride
CID 154906774
1-[[4-methyl-5-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-1,2,4-triazol-3-yl]methyl]piperidin-4-ol
CID 70740331
1-(furan-3-ylmethyl)-4-[4-methyl-5-[[(2R)-oxolan-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]piperidine
CID 26357784
1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidine-4-carbonitrile
CID 119103462

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-4-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine?
The IUPAC name of 4-[[5-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-4-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine (CID 118756696) is 4-[[5-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-4-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine.
What is the SMILES notation for 4-[[5-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-4-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine?
The canonical SMILES for 4-[[5-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-4-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine is Cn1c(SCc2ccncc2)nnc1C1CCN(Cc2ccc3c(c2)OCCO3)CC1.
What is the InChIKey of 4-[[5-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-4-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine?
The InChIKey is VVJRBITXRJYLFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O2S/c1-27-22(25-26-23(27)31-16-17-4-8-24-9-5-17)19-6-10-28(11-7-19)15-18-2-3-20-21(14-18)30-13-12-29-20/h2-5,8-9,14,19H,6-7,10-13,15-16H2,1H3.
What are the key properties of 4-[[5-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-4-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine?
4-[[5-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-4-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine has a molecular weight of 437.57 g/mol, XLogP of 3.65, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-4-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine is sourced from PubChem (CID 118756696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).