N-[[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide

C21H23N5O3 — CID 131906673

IUPACN-[[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
SMILESO=C(NCC1CCCN(c2nnc3ccccn23)C1)c1cccc2c1OCCO2
InChIInChI=1S/C21H23N5O3/c27-20(16-6-3-7-17-19(16)29-12-11-28-17)22-13-15-5-4-9-25(14-15)21-24-23-18-8-1-2-10-26(18)21/h1-3,6-8,10,15H,4-5,9,11-14H2,(H,22,27)
InChIKeyYUPZCZMBJLNEQZ-UHFFFAOYSA-N
MW393.45 g/mol
LogP2.15
Rot. Bonds4

About N-[[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide

N-[[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide (PubChem CID 131906673) has the molecular formula C21H23N5O3 and a molecular weight of 393.45 g/mol. Its IUPAC name is N-[[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide.

Molecular Properties

Compound NameN-[[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
PubChem CID131906673
Molecular FormulaC21H23N5O3
Molecular Weight393.45 g/mol
Exact Mass393.18
IUPAC NameN-[[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
SMILESO=C(NCC1CCCN(c2nnc3ccccn23)C1)c1cccc2c1OCCO2
InChIInChI=1S/C21H23N5O3/c27-20(16-6-3-7-17-19(16)29-12-11-28-17)22-13-15-5-4-9-25(14-15)21-24-23-18-8-1-2-10-26(18)21/h1-3,6-8,10,15H,4-5,9,11-14H2,(H,22,27)
InChIKeyYUPZCZMBJLNEQZ-UHFFFAOYSA-N
XLogP2.15
TPSA80.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.45
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-3-yl]methyl]-1,3-thiazole-4-carboxamide
CID 131948304
N-[(3-chlorocyclohexyl)methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 106132192
N-[(2-hydroxycyclohexyl)methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 64911942
N-[(3-hydroxycyclobutyl)methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 66004684
N-[(1-ethylpyrrolidin-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide;hydrochloride
CID 70549576
N-(cyclohexylmethyl)-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidine-4-carboxamide
CID 53203059
N-[(1-benzylpyrrolidin-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 20544751
N-(pyrrolidin-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 71645408
(3S)-N-[(3-methylphenyl)methyl]-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidine-3-carboxamide
CID 95114823
N-[2-(cyclopropylmethylamino)ethyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 67449687
N-[2-(cyclopropylamino)ethyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 55100680
N-[(1-ethylpyrrolidin-2-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide;phosphoric acid
CID 20544695

Frequently Asked Questions

What is the IUPAC name of N-[[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide?
The IUPAC name of N-[[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide (CID 131906673) is N-[[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide.
What is the SMILES notation for N-[[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide?
The canonical SMILES for N-[[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide is O=C(NCC1CCCN(c2nnc3ccccn23)C1)c1cccc2c1OCCO2.
What is the InChIKey of N-[[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide?
The InChIKey is YUPZCZMBJLNEQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O3/c27-20(16-6-3-7-17-19(16)29-12-11-28-17)22-13-15-5-4-9-25(14-15)21-24-23-18-8-1-2-10-26(18)21/h1-3,6-8,10,15H,4-5,9,11-14H2,(H,22,27).
What are the key properties of N-[[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide?
N-[[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide has a molecular weight of 393.45 g/mol, XLogP of 2.15, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide is sourced from PubChem (CID 131906673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).