1-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N-(2-bromo-4-methylphenyl)-5-methyltriazole-4-carboxamide

C21H20BrN5O4 — CID 53366309

IUPAC1-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N-(2-bromo-4-methylphenyl)-5-methyltriazole-4-carboxamide
SMILESCc1ccc(NC(=O)c2nnn(CC(=O)NCc3ccc4c(c3)OCO4)c2C)c(Br)c1
InChIInChI=1S/C21H20BrN5O4/c1-12-3-5-16(15(22)7-12)24-21(29)20-13(2)27(26-25-20)10-19(28)23-9-14-4-6-17-18(8-14)31-11-30-17/h3-8H,9-11H2,1-2H3,(H,23,28)(H,24,29)
InChIKeyWAGIOXCRDJFEFB-UHFFFAOYSA-N
MW486.33 g/mol
LogP2.95
Rot. Bonds6

About 1-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N-(2-bromo-4-methylphenyl)-5-methyltriazole-4-carboxamide

1-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N-(2-bromo-4-methylphenyl)-5-methyltriazole-4-carboxamide (PubChem CID 53366309) has the molecular formula C21H20BrN5O4 and a molecular weight of 486.33 g/mol. Its IUPAC name is 1-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N-(2-bromo-4-methylphenyl)-5-methyltriazole-4-carboxamide.

Molecular Properties

Compound Name1-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N-(2-bromo-4-methylphenyl)-5-methyltriazole-4-carboxamide
PubChem CID53366309
Molecular FormulaC21H20BrN5O4
Molecular Weight486.33 g/mol
Exact Mass485.07
IUPAC Name1-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N-(2-bromo-4-methylphenyl)-5-methyltriazole-4-carboxamide
SMILESCc1ccc(NC(=O)c2nnn(CC(=O)NCc3ccc4c(c3)OCO4)c2C)c(Br)c1
InChIInChI=1S/C21H20BrN5O4/c1-12-3-5-16(15(22)7-12)24-21(29)20-13(2)27(26-25-20)10-19(28)23-9-14-4-6-17-18(8-14)31-11-30-17/h3-8H,9-11H2,1-2H3,(H,23,28)(H,24,29)
InChIKeyWAGIOXCRDJFEFB-UHFFFAOYSA-N
XLogP2.95
TPSA107.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.33
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N-(2,4-dimethylphenyl)-5-methyltriazole-4-carboxamide
CID 53366290
1-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N-(2-chlorophenyl)-5-methyltriazole-4-carboxamide
CID 53366300
1-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-N-(2-chloro-4-methylphenyl)-5-methyltriazole-4-carboxamide
CID 53335184
N-(1,3-benzodioxol-5-ylmethyl)-N'-(2,4-dimethylphenyl)propanediamide
CID 108947199
N-(1,3-benzodioxol-5-ylmethyl)-2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylacetamide
CID 9314614
1-[2-(4-bromoanilino)-2-oxoethyl]-N-(2-chloro-4-methylphenyl)-5-methyltriazole-4-carboxamide
CID 53335107
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methylphenyl)methylsulfanyl]acetamide
CID 2812444
N-(1,3-benzodioxol-5-ylmethyl)-2-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 110410345
N-(1,3-benzodioxol-5-ylmethyl)-3-(4-bromo-3,5-dimethylpyrazol-1-yl)propanamide
CID 35322727
1-[2-(2-bromo-4-methylanilino)-2-oxoethyl]triazole-4,5-dicarboxylic acid
CID 112707385
N-[1-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-6-methyl-2-oxo-3-pyridinyl]propanamide
CID 87050426
1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-5-methyl-N-(2,4,6-trimethylphenyl)triazole-4-carboxamide
CID 53335085

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N-(2-bromo-4-methylphenyl)-5-methyltriazole-4-carboxamide?
The IUPAC name of 1-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N-(2-bromo-4-methylphenyl)-5-methyltriazole-4-carboxamide (CID 53366309) is 1-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N-(2-bromo-4-methylphenyl)-5-methyltriazole-4-carboxamide.
What is the SMILES notation for 1-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N-(2-bromo-4-methylphenyl)-5-methyltriazole-4-carboxamide?
The canonical SMILES for 1-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N-(2-bromo-4-methylphenyl)-5-methyltriazole-4-carboxamide is Cc1ccc(NC(=O)c2nnn(CC(=O)NCc3ccc4c(c3)OCO4)c2C)c(Br)c1.
What is the InChIKey of 1-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N-(2-bromo-4-methylphenyl)-5-methyltriazole-4-carboxamide?
The InChIKey is WAGIOXCRDJFEFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrN5O4/c1-12-3-5-16(15(22)7-12)24-21(29)20-13(2)27(26-25-20)10-19(28)23-9-14-4-6-17-18(8-14)31-11-30-17/h3-8H,9-11H2,1-2H3,(H,23,28)(H,24,29).
What are the key properties of 1-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N-(2-bromo-4-methylphenyl)-5-methyltriazole-4-carboxamide?
1-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N-(2-bromo-4-methylphenyl)-5-methyltriazole-4-carboxamide has a molecular weight of 486.33 g/mol, XLogP of 2.95, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N-(2-bromo-4-methylphenyl)-5-methyltriazole-4-carboxamide is sourced from PubChem (CID 53366309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).