N-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]-6-(1,2,4-triazol-1-yl)pyridine-2-carboxamide

C18H17N5O3 — CID 167947177

IUPACN-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]-6-(1,2,4-triazol-1-yl)pyridine-2-carboxamide
SMILESO=C(NCCC1COc2ccccc2O1)c1cccc(-n2cncn2)n1
InChIInChI=1S/C18H17N5O3/c24-18(14-4-3-7-17(22-14)23-12-19-11-21-23)20-9-8-13-10-25-15-5-1-2-6-16(15)26-13/h1-7,11-13H,8-10H2,(H,20,24)
InChIKeyLTINNGVETBVUKS-UHFFFAOYSA-N
MW351.37 g/mol
LogP1.62
Rot. Bonds5

About N-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]-6-(1,2,4-triazol-1-yl)pyridine-2-carboxamide

N-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]-6-(1,2,4-triazol-1-yl)pyridine-2-carboxamide (PubChem CID 167947177) has the molecular formula C18H17N5O3 and a molecular weight of 351.37 g/mol. Its IUPAC name is N-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]-6-(1,2,4-triazol-1-yl)pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]-6-(1,2,4-triazol-1-yl)pyridine-2-carboxamide
PubChem CID167947177
Molecular FormulaC18H17N5O3
Molecular Weight351.37 g/mol
Exact Mass351.13
IUPAC NameN-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]-6-(1,2,4-triazol-1-yl)pyridine-2-carboxamide
SMILESO=C(NCCC1COc2ccccc2O1)c1cccc(-n2cncn2)n1
InChIInChI=1S/C18H17N5O3/c24-18(14-4-3-7-17(22-14)23-12-19-11-21-23)20-9-8-13-10-25-15-5-1-2-6-16(15)26-13/h1-7,11-13H,8-10H2,(H,20,24)
InChIKeyLTINNGVETBVUKS-UHFFFAOYSA-N
XLogP1.62
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.37
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-(difluoromethyl)-N-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]pyrazole-3-carboxamide
CID 90651872
N-[2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-1-methylindole-6-carboxamide
CID 97275321
N-[2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-N'-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]oxamide
CID 7241999
1-cyclobutyl-N-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]pyrazole-4-carboxamide
CID 138026627
N-[2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide
CID 99930130
5-chloro-N-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]-2-oxo-1H-pyridine-3-carboxamide
CID 77090998
N-[2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-carboxamide
CID 99933072
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyridine-2-carboxamide
CID 47005050
[6-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)ethylamino]pyrazin-2-yl]-pyrrolidin-1-ylmethanone
CID 134696530
N-[2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-2-methyl-6-oxo-1H-pyrimidine-5-carboxamide
CID 97153419
2-(1H-benzimidazol-2-yl)-N-[2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]acetamide
CID 99928585
N-[2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-4-(3-hydroxy-3-methylbutyl)benzamide
CID 95863158

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]-6-(1,2,4-triazol-1-yl)pyridine-2-carboxamide?
The IUPAC name of N-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]-6-(1,2,4-triazol-1-yl)pyridine-2-carboxamide (CID 167947177) is N-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]-6-(1,2,4-triazol-1-yl)pyridine-2-carboxamide.
What is the SMILES notation for N-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]-6-(1,2,4-triazol-1-yl)pyridine-2-carboxamide?
The canonical SMILES for N-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]-6-(1,2,4-triazol-1-yl)pyridine-2-carboxamide is O=C(NCCC1COc2ccccc2O1)c1cccc(-n2cncn2)n1.
What is the InChIKey of N-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]-6-(1,2,4-triazol-1-yl)pyridine-2-carboxamide?
The InChIKey is LTINNGVETBVUKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O3/c24-18(14-4-3-7-17(22-14)23-12-19-11-21-23)20-9-8-13-10-25-15-5-1-2-6-16(15)26-13/h1-7,11-13H,8-10H2,(H,20,24).
What are the key properties of N-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]-6-(1,2,4-triazol-1-yl)pyridine-2-carboxamide?
N-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]-6-(1,2,4-triazol-1-yl)pyridine-2-carboxamide has a molecular weight of 351.37 g/mol, XLogP of 1.62, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]-6-(1,2,4-triazol-1-yl)pyridine-2-carboxamide is sourced from PubChem (CID 167947177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).