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

C15H17N3O4 — CID 3863375

IUPAC2-(1-aminobutyl)-N-(1,3-benzodioxol-5-yl)-1,3-oxazole-4-carboxamide
SMILESCCCC(N)c1nc(C(=O)Nc2ccc3c(c2)OCO3)co1
InChIInChI=1S/C15H17N3O4/c1-2-3-10(16)15-18-11(7-20-15)14(19)17-9-4-5-12-13(6-9)22-8-21-12/h4-7,10H,2-3,8,16H2,1H3,(H,17,19)
InChIKeySPNMNAPVWSPWCE-UHFFFAOYSA-N
MW303.32 g/mol
LogP2.46
Rot. Bonds5

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

2-(1-aminobutyl)-N-(1,3-benzodioxol-5-yl)-1,3-oxazole-4-carboxamide (PubChem CID 3863375) has the molecular formula C15H17N3O4 and a molecular weight of 303.32 g/mol. Its IUPAC name is 2-(1-aminobutyl)-N-(1,3-benzodioxol-5-yl)-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name2-(1-aminobutyl)-N-(1,3-benzodioxol-5-yl)-1,3-oxazole-4-carboxamide
PubChem CID3863375
Molecular FormulaC15H17N3O4
Molecular Weight303.32 g/mol
Exact Mass303.12
IUPAC Name2-(1-aminobutyl)-N-(1,3-benzodioxol-5-yl)-1,3-oxazole-4-carboxamide
SMILESCCCC(N)c1nc(C(=O)Nc2ccc3c(c2)OCO3)co1
InChIInChI=1S/C15H17N3O4/c1-2-3-10(16)15-18-11(7-20-15)14(19)17-9-4-5-12-13(6-9)22-8-21-12/h4-7,10H,2-3,8,16H2,1H3,(H,17,19)
InChIKeySPNMNAPVWSPWCE-UHFFFAOYSA-N
XLogP2.46
TPSA99.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.32
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(1-aminobutyl)-N-(1,3-benzodioxol-5-yl)-1,3-oxazole-4-carboxamide?
The IUPAC name of 2-(1-aminobutyl)-N-(1,3-benzodioxol-5-yl)-1,3-oxazole-4-carboxamide (CID 3863375) is 2-(1-aminobutyl)-N-(1,3-benzodioxol-5-yl)-1,3-oxazole-4-carboxamide.
What is the SMILES notation for 2-(1-aminobutyl)-N-(1,3-benzodioxol-5-yl)-1,3-oxazole-4-carboxamide?
The canonical SMILES for 2-(1-aminobutyl)-N-(1,3-benzodioxol-5-yl)-1,3-oxazole-4-carboxamide is CCCC(N)c1nc(C(=O)Nc2ccc3c(c2)OCO3)co1.
What is the InChIKey of 2-(1-aminobutyl)-N-(1,3-benzodioxol-5-yl)-1,3-oxazole-4-carboxamide?
The InChIKey is SPNMNAPVWSPWCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O4/c1-2-3-10(16)15-18-11(7-20-15)14(19)17-9-4-5-12-13(6-9)22-8-21-12/h4-7,10H,2-3,8,16H2,1H3,(H,17,19).
What are the key properties of 2-(1-aminobutyl)-N-(1,3-benzodioxol-5-yl)-1,3-oxazole-4-carboxamide?
2-(1-aminobutyl)-N-(1,3-benzodioxol-5-yl)-1,3-oxazole-4-carboxamide has a molecular weight of 303.32 g/mol, XLogP of 2.46, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-aminobutyl)-N-(1,3-benzodioxol-5-yl)-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 3863375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).