1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-N-(3-methylpiperidin-4-yl)triazole-4-carboxamide

C18H23N5O3 — CID 120555706

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-N-(3-methylpiperidin-4-yl)triazole-4-carboxamide
SMILESCc1c(C(=O)NC2CCNCC2C)nnn1-c1ccc2c(c1)OCCO2
InChIInChI=1S/C18H23N5O3/c1-11-10-19-6-5-14(11)20-18(24)17-12(2)23(22-21-17)13-3-4-15-16(9-13)26-8-7-25-15/h3-4,9,11,14,19H,5-8,10H2,1-2H3,(H,20,24)
InChIKeyKUAYXXSHDOCWME-UHFFFAOYSA-N
MW357.41 g/mol
LogP1.07
Rot. Bonds3

About 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-N-(3-methylpiperidin-4-yl)triazole-4-carboxamide

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-N-(3-methylpiperidin-4-yl)triazole-4-carboxamide (PubChem CID 120555706) has the molecular formula C18H23N5O3 and a molecular weight of 357.41 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-N-(3-methylpiperidin-4-yl)triazole-4-carboxamide.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-N-(3-methylpiperidin-4-yl)triazole-4-carboxamide
PubChem CID120555706
Molecular FormulaC18H23N5O3
Molecular Weight357.41 g/mol
Exact Mass357.18
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-N-(3-methylpiperidin-4-yl)triazole-4-carboxamide
SMILESCc1c(C(=O)NC2CCNCC2C)nnn1-c1ccc2c(c1)OCCO2
InChIInChI=1S/C18H23N5O3/c1-11-10-19-6-5-14(11)20-18(24)17-12(2)23(22-21-17)13-3-4-15-16(9-13)26-8-7-25-15/h3-4,9,11,14,19H,5-8,10H2,1-2H3,(H,20,24)
InChIKeyKUAYXXSHDOCWME-UHFFFAOYSA-N
XLogP1.07
TPSA90.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-N-piperidin-3-yltriazole-4-carboxamide
CID 119424625
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-N-[2-(methylamino)ethyl]triazole-4-carboxamide
CID 119500291
1-isoquinolin-5-yl-5-methyl-N-(3-methylpiperidin-4-yl)triazole-4-carboxamide
CID 120554698
[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyltriazol-4-yl]-[4-(methylamino)piperidin-1-yl]methanone
CID 119560087
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-N-[3-(methylamino)propyl]triazole-4-carboxamide
CID 119429865
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-N-[3-(methylamino)propyl]triazole-4-carboxamide;hydrochloride
CID 119429864
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyltriazole-4-carbothioamide
CID 53353124
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-N-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]triazole-4-carboxamide
CID 86971056
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(3-methylpiperidin-4-yl)-5-oxopyrrolidine-3-carboxamide;hydrochloride
CID 120554310
[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyltriazol-4-yl]methanone
CID 95973792
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-N-[(2-methylpyrazol-3-yl)methyl]triazole-4-carboxamide
CID 126770974
2-[2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyltriazole-4-carbonyl]amino]ethylsulfanyl]acetic acid
CID 119241633

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-N-(3-methylpiperidin-4-yl)triazole-4-carboxamide?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-N-(3-methylpiperidin-4-yl)triazole-4-carboxamide (CID 120555706) is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-N-(3-methylpiperidin-4-yl)triazole-4-carboxamide.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-N-(3-methylpiperidin-4-yl)triazole-4-carboxamide?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-N-(3-methylpiperidin-4-yl)triazole-4-carboxamide is Cc1c(C(=O)NC2CCNCC2C)nnn1-c1ccc2c(c1)OCCO2.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-N-(3-methylpiperidin-4-yl)triazole-4-carboxamide?
The InChIKey is KUAYXXSHDOCWME-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O3/c1-11-10-19-6-5-14(11)20-18(24)17-12(2)23(22-21-17)13-3-4-15-16(9-13)26-8-7-25-15/h3-4,9,11,14,19H,5-8,10H2,1-2H3,(H,20,24).
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-N-(3-methylpiperidin-4-yl)triazole-4-carboxamide?
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-N-(3-methylpiperidin-4-yl)triazole-4-carboxamide has a molecular weight of 357.41 g/mol, XLogP of 1.07, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-N-(3-methylpiperidin-4-yl)triazole-4-carboxamide is sourced from PubChem (CID 120555706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).