N-(1,3-benzodioxol-5-yl)-2-(methylaminomethyl)-1,3-oxazole-4-carboxamide

C13H13N3O4 — CID 3863537

IUPACN-(1,3-benzodioxol-5-yl)-2-(methylaminomethyl)-1,3-oxazole-4-carboxamide
SMILESCNCc1nc(C(=O)Nc2ccc3c(c2)OCO3)co1
InChIInChI=1S/C13H13N3O4/c1-14-5-12-16-9(6-18-12)13(17)15-8-2-3-10-11(4-8)20-7-19-10/h2-4,6,14H,5,7H2,1H3,(H,15,17)
InChIKeySQOQNTCHAUFVPO-UHFFFAOYSA-N
MW275.26 g/mol
LogP1.38
Rot. Bonds4

About N-(1,3-benzodioxol-5-yl)-2-(methylaminomethyl)-1,3-oxazole-4-carboxamide

N-(1,3-benzodioxol-5-yl)-2-(methylaminomethyl)-1,3-oxazole-4-carboxamide (PubChem CID 3863537) has the molecular formula C13H13N3O4 and a molecular weight of 275.26 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-(methylaminomethyl)-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-(methylaminomethyl)-1,3-oxazole-4-carboxamide
PubChem CID3863537
Molecular FormulaC13H13N3O4
Molecular Weight275.26 g/mol
Exact Mass275.09
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-(methylaminomethyl)-1,3-oxazole-4-carboxamide
SMILESCNCc1nc(C(=O)Nc2ccc3c(c2)OCO3)co1
InChIInChI=1S/C13H13N3O4/c1-14-5-12-16-9(6-18-12)13(17)15-8-2-3-10-11(4-8)20-7-19-10/h2-4,6,14H,5,7H2,1H3,(H,15,17)
InChIKeySQOQNTCHAUFVPO-UHFFFAOYSA-N
XLogP1.38
TPSA85.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.26
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3,4-dimethoxyphenyl)-2,5-dimethyl-1,3-oxazole-4-carboxamide
CID 53195140
N~1~-(1,3-Benzodioxol-5-YL)-4-[5-methyl-4-(1-pyrrolidinylcarbonyl)-1,3-oxazol-2-YL]tetrahydro-1(2H)-pyridinecarboxamide
CID 71837576
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-1,3-oxazole-4-carboxamide
CID 30402801
N-(1,3-benzodioxol-5-yl)-2-[(1S)-1-[[(2R)-2-[[formyl(hydroxy)amino]methyl]hexanoyl]amino]-2-methylpropyl]-1,3-oxazole-4-carboxamide
CID 66548860
N-(1,3-benzodioxol-5-yl)-N,2,4-trimethyl-1,3-oxazole-5-carboxamide
CID 71909249
2-({[(2H-1,3-Benzodioxol-5-YL)methyl][(4-ethoxyphenyl)methyl]amino}methyl)-N-(4-fluorophenyl)-1,3-oxazole-4-carboxamide
CID 45996448
N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2,2-difluoro-1,3-benzodioxol-5-amine
CID 60972692
N-(2,5-dimethoxyphenyl)-2-methyl-1,3-oxazole-4-carboxamide
CID 30402789
N-(6-methoxy-1,3-benzodioxol-5-yl)-2-[4-[2-(methoxymethyl)-1,3-oxazole-4-carbonyl]piperazin-1-yl]acetamide
CID 166004929
2-[[(3-methoxyphenyl)carbamoyl-(2-methylpropyl)amino]methyl]-N-(2-methylpropyl)-1,3-oxazole-4-carboxamide
CID 1195831
2-(1-aminobutyl)-N-(4-methoxyphenyl)-1,3-oxazole-4-carboxamide
CID 3315890
N-(1,3-benzodioxol-5-yl)-2-pyrrolidin-2-yl-1,3-oxazole-4-carboxamide
CID 3522109

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-(methylaminomethyl)-1,3-oxazole-4-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-(methylaminomethyl)-1,3-oxazole-4-carboxamide (CID 3863537) is N-(1,3-benzodioxol-5-yl)-2-(methylaminomethyl)-1,3-oxazole-4-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-(methylaminomethyl)-1,3-oxazole-4-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-(methylaminomethyl)-1,3-oxazole-4-carboxamide is CNCc1nc(C(=O)Nc2ccc3c(c2)OCO3)co1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-(methylaminomethyl)-1,3-oxazole-4-carboxamide?
The InChIKey is SQOQNTCHAUFVPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O4/c1-14-5-12-16-9(6-18-12)13(17)15-8-2-3-10-11(4-8)20-7-19-10/h2-4,6,14H,5,7H2,1H3,(H,15,17).
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-(methylaminomethyl)-1,3-oxazole-4-carboxamide?
N-(1,3-benzodioxol-5-yl)-2-(methylaminomethyl)-1,3-oxazole-4-carboxamide has a molecular weight of 275.26 g/mol, XLogP of 1.38, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-2-(methylaminomethyl)-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 3863537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).