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

C21H23N5O2 — CID 95209517

IUPAC3-[[(3S)-3-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)triazol-1-yl]piperidin-1-yl]methyl]pyridine
SMILESc1cncc(CN2CCC[C@H](n3cc(-c4ccc5c(c4)OCCO5)nn3)C2)c1
InChIInChI=1S/C21H23N5O2/c1-3-16(12-22-7-1)13-25-8-2-4-18(14-25)26-15-19(23-24-26)17-5-6-20-21(11-17)28-10-9-27-20/h1,3,5-7,11-12,15,18H,2,4,8-10,13-14H2/t18-/m0/s1
InChIKeyHWIFIAIFGVTCBR-SFHVURJKSA-N
MW377.45 g/mol
LogP2.95
Rot. Bonds4

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

3-[[(3S)-3-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)triazol-1-yl]piperidin-1-yl]methyl]pyridine (PubChem CID 95209517) has the molecular formula C21H23N5O2 and a molecular weight of 377.45 g/mol. Its IUPAC name is 3-[[(3S)-3-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)triazol-1-yl]piperidin-1-yl]methyl]pyridine.

Molecular Properties

Compound Name3-[[(3S)-3-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)triazol-1-yl]piperidin-1-yl]methyl]pyridine
PubChem CID95209517
Molecular FormulaC21H23N5O2
Molecular Weight377.45 g/mol
Exact Mass377.19
IUPAC Name3-[[(3S)-3-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)triazol-1-yl]piperidin-1-yl]methyl]pyridine
SMILESc1cncc(CN2CCC[C@H](n3cc(-c4ccc5c(c4)OCCO5)nn3)C2)c1
InChIInChI=1S/C21H23N5O2/c1-3-16(12-22-7-1)13-25-8-2-4-18(14-25)26-15-19(23-24-26)17-5-6-20-21(11-17)28-10-9-27-20/h1,3,5-7,11-12,15,18H,2,4,8-10,13-14H2/t18-/m0/s1
InChIKeyHWIFIAIFGVTCBR-SFHVURJKSA-N
XLogP2.95
TPSA65.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.45
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Related Compounds

(3R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(pyridin-3-ylmethyl)piperidine-3-carboxamide
CID 95345095
5-[[(3R)-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-pyridinyl]pyrrolidin-1-yl]methyl]pyrimidine
CID 95132668
3-(1,3-benzodioxol-5-yl)-5-[[(3R)-3-(pyridin-3-ylmethoxy)piperidin-1-yl]methyl]-1,2,4-oxadiazole
CID 42241704
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]acetamide
CID 171704634
5-[1-[(3R)-1-benzylpyrrolidin-3-yl]triazol-4-yl]-2-methoxypyridine
CID 97206207
5-[1-(1-benzylpyrrolidin-3-yl)triazol-4-yl]-2-methoxypyridine
CID 72921380
5-[1-[(3R)-1-[(2-fluoro-6-methylphenyl)methyl]piperidin-3-yl]triazol-4-yl]-3-pyridin-4-yl-1H-indazole
CID 86695577
3-[1-[1-(cyclohexylmethyl)piperidin-4-yl]triazol-4-yl]pyridine
CID 46994455
1-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-3-yl]-4-phenylpiperazine
CID 92671940
3-[[(3R)-3-(4-phenyl-5-pyridin-3-ylimidazol-1-yl)piperidin-1-yl]methyl]pyridine
CID 95133382
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N,N-bis(pyridin-3-ylmethyl)methanamine
CID 23766878
3-(pyrrolidin-1-ylmethyl)pyridine;dihydrochloride
CID 119103446

Frequently Asked Questions

What is the IUPAC name of 3-[[(3S)-3-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)triazol-1-yl]piperidin-1-yl]methyl]pyridine?
The IUPAC name of 3-[[(3S)-3-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)triazol-1-yl]piperidin-1-yl]methyl]pyridine (CID 95209517) is 3-[[(3S)-3-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)triazol-1-yl]piperidin-1-yl]methyl]pyridine.
What is the SMILES notation for 3-[[(3S)-3-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)triazol-1-yl]piperidin-1-yl]methyl]pyridine?
The canonical SMILES for 3-[[(3S)-3-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)triazol-1-yl]piperidin-1-yl]methyl]pyridine is c1cncc(CN2CCC[C@H](n3cc(-c4ccc5c(c4)OCCO5)nn3)C2)c1.
What is the InChIKey of 3-[[(3S)-3-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)triazol-1-yl]piperidin-1-yl]methyl]pyridine?
The InChIKey is HWIFIAIFGVTCBR-SFHVURJKSA-N. The full InChI is InChI=1S/C21H23N5O2/c1-3-16(12-22-7-1)13-25-8-2-4-18(14-25)26-15-19(23-24-26)17-5-6-20-21(11-17)28-10-9-27-20/h1,3,5-7,11-12,15,18H,2,4,8-10,13-14H2/t18-/m0/s1.
What are the key properties of 3-[[(3S)-3-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)triazol-1-yl]piperidin-1-yl]methyl]pyridine?
3-[[(3S)-3-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)triazol-1-yl]piperidin-1-yl]methyl]pyridine has a molecular weight of 377.45 g/mol, XLogP of 2.95, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3S)-3-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)triazol-1-yl]piperidin-1-yl]methyl]pyridine is sourced from PubChem (CID 95209517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).