5-amino-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]triazole-4-carboxamide

C22H20N6O4 — CID 46393343

IUPAC5-amino-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]triazole-4-carboxamide
SMILESCc1oc(-c2ccccc2)nc1Cn1nnc(C(=O)Nc2ccc3c(c2)OCCO3)c1N
InChIInChI=1S/C22H20N6O4/c1-13-16(25-22(32-13)14-5-3-2-4-6-14)12-28-20(23)19(26-27-28)21(29)24-15-7-8-17-18(11-15)31-10-9-30-17/h2-8,11H,9-10,12,23H2,1H3,(H,24,29)
InChIKeySGQUKDIBTFYZCW-UHFFFAOYSA-N
MW432.44 g/mol
LogP2.90
Rot. Bonds5

About 5-amino-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]triazole-4-carboxamide

5-amino-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]triazole-4-carboxamide (PubChem CID 46393343) has the molecular formula C22H20N6O4 and a molecular weight of 432.44 g/mol. Its IUPAC name is 5-amino-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]triazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]triazole-4-carboxamide
PubChem CID46393343
Molecular FormulaC22H20N6O4
Molecular Weight432.44 g/mol
Exact Mass432.15
IUPAC Name5-amino-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]triazole-4-carboxamide
SMILESCc1oc(-c2ccccc2)nc1Cn1nnc(C(=O)Nc2ccc3c(c2)OCCO3)c1N
InChIInChI=1S/C22H20N6O4/c1-13-16(25-22(32-13)14-5-3-2-4-6-14)12-28-20(23)19(26-27-28)21(29)24-15-7-8-17-18(11-15)31-10-9-30-17/h2-8,11H,9-10,12,23H2,1H3,(H,24,29)
InChIKeySGQUKDIBTFYZCW-UHFFFAOYSA-N
XLogP2.90
TPSA130.32 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.44
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)acetamide
CID 16620648
N-(3,4-dimethoxyphenyl)-5-methyl-1-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]triazole-4-carboxamide
CID 53089185
N-(2,6-dimethylphenyl)-5-methyl-1-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]triazole-4-carboxamide
CID 42585949
5-amino-1-[[2-(4-ethoxy-3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-(3-fluorophenyl)triazole-4-carboxamide
CID 91887061
5-amino-N-(2,4-difluorophenyl)-1-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methyl]triazole-4-carboxamide
CID 53131770
5-(4-acetamidophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-phenyl-1,3-oxazole-4-carboxamide
CID 70164829
5-amino-1-[[2-(2,3-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-(4-fluorophenyl)triazole-4-carboxamide
CID 50836740
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]acetamide
CID 110371720
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,5-diphenyl-1,2,4-triazole-3-carboxamide
CID 18204542
1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-5-methyl-N-(2,4,6-trimethylphenyl)triazole-4-carboxamide
CID 53335085
5-amino-1-benzyl-N-(3-fluoro-4-methylphenyl)triazole-4-carboxamide
CID 50927803
N-(1,3-benzodioxol-5-yl)-2-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]acetamide
CID 110371664

Frequently Asked Questions

What is the IUPAC name of 5-amino-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]triazole-4-carboxamide?
The IUPAC name of 5-amino-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]triazole-4-carboxamide (CID 46393343) is 5-amino-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]triazole-4-carboxamide.
What is the SMILES notation for 5-amino-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]triazole-4-carboxamide?
The canonical SMILES for 5-amino-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]triazole-4-carboxamide is Cc1oc(-c2ccccc2)nc1Cn1nnc(C(=O)Nc2ccc3c(c2)OCCO3)c1N.
What is the InChIKey of 5-amino-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]triazole-4-carboxamide?
The InChIKey is SGQUKDIBTFYZCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N6O4/c1-13-16(25-22(32-13)14-5-3-2-4-6-14)12-28-20(23)19(26-27-28)21(29)24-15-7-8-17-18(11-15)31-10-9-30-17/h2-8,11H,9-10,12,23H2,1H3,(H,24,29).
What are the key properties of 5-amino-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]triazole-4-carboxamide?
5-amino-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]triazole-4-carboxamide has a molecular weight of 432.44 g/mol, XLogP of 2.90, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]triazole-4-carboxamide is sourced from PubChem (CID 46393343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).