N-[(1R)-3-methyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)butyl]-1,3-benzodioxole-5-carboxamide

C19H20N4O3 — CID 29136545

IUPACN-[(1R)-3-methyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)butyl]-1,3-benzodioxole-5-carboxamide
SMILESCC(C)C[C@@H](NC(=O)c1ccc2c(c1)OCO2)c1nnc2ccccn12
InChIInChI=1S/C19H20N4O3/c1-12(2)9-14(18-22-21-17-5-3-4-8-23(17)18)20-19(24)13-6-7-15-16(10-13)26-11-25-15/h3-8,10,12,14H,9,11H2,1-2H3,(H,20,24)/t14-/m1/s1
InChIKeyPTXQGXFZEGJIQU-CQSZACIVSA-N
MW352.39 g/mol
LogP2.98
Rot. Bonds5

About N-[(1R)-3-methyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)butyl]-1,3-benzodioxole-5-carboxamide

N-[(1R)-3-methyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)butyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 29136545) has the molecular formula C19H20N4O3 and a molecular weight of 352.39 g/mol. Its IUPAC name is N-[(1R)-3-methyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)butyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[(1R)-3-methyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)butyl]-1,3-benzodioxole-5-carboxamide
PubChem CID29136545
Molecular FormulaC19H20N4O3
Molecular Weight352.39 g/mol
Exact Mass352.15
IUPAC NameN-[(1R)-3-methyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)butyl]-1,3-benzodioxole-5-carboxamide
SMILESCC(C)C[C@@H](NC(=O)c1ccc2c(c1)OCO2)c1nnc2ccccn12
InChIInChI=1S/C19H20N4O3/c1-12(2)9-14(18-22-21-17-5-3-4-8-23(17)18)20-19(24)13-6-7-15-16(10-13)26-11-25-15/h3-8,10,12,14H,9,11H2,1-2H3,(H,20,24)/t14-/m1/s1
InChIKeyPTXQGXFZEGJIQU-CQSZACIVSA-N
XLogP2.98
TPSA77.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

7-chloro-N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-1,3-benzodioxole-5-carboxamide
CID 51247932
N-[(1R)-3-methyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)butyl]-3-pyridin-4-yl-1H-pyrazole-5-carboxamide
CID 99871117
4-methyl-N-[(1S)-3-methyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)butyl]-2-pyrrol-1-yl-1,3-thiazole-5-carboxamide
CID 71829366
2-(1H-indol-3-yl)-N-[(1S)-3-methyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)butyl]acetamide
CID 29139599
N-[(1S)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-2H-benzotriazole-5-carboxamide
CID 23474210
3,4-dimethyl-N-[3-methyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)butyl]-2-(tetrazol-1-yl)benzamide
CID 171132517
3-chloro-N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]benzamide
CID 51247608
N-[2-[[(1S)-3-methyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)butyl]amino]-2-oxoethyl]pyrazine-2-carboxamide
CID 71827793
3-acetamido-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]benzamide
CID 51260066
4-methyl-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-3-nitrobenzamide
CID 51260091
methyl (3R)-3-(1,3-benzodioxole-5-carbonylamino)-3-phenylpropanoate
CID 41099386
N-(4-aminopentan-2-yl)-1,3-benzodioxole-5-carboxamide
CID 113376829

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-3-methyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)butyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[(1R)-3-methyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)butyl]-1,3-benzodioxole-5-carboxamide (CID 29136545) is N-[(1R)-3-methyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)butyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[(1R)-3-methyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)butyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[(1R)-3-methyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)butyl]-1,3-benzodioxole-5-carboxamide is CC(C)C[C@@H](NC(=O)c1ccc2c(c1)OCO2)c1nnc2ccccn12.
What is the InChIKey of N-[(1R)-3-methyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)butyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is PTXQGXFZEGJIQU-CQSZACIVSA-N. The full InChI is InChI=1S/C19H20N4O3/c1-12(2)9-14(18-22-21-17-5-3-4-8-23(17)18)20-19(24)13-6-7-15-16(10-13)26-11-25-15/h3-8,10,12,14H,9,11H2,1-2H3,(H,20,24)/t14-/m1/s1.
What are the key properties of N-[(1R)-3-methyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)butyl]-1,3-benzodioxole-5-carboxamide?
N-[(1R)-3-methyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)butyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 352.39 g/mol, XLogP of 2.98, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-3-methyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)butyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 29136545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).