3-(1,3-benzodioxol-5-yl)-N-(3-morpholin-4-yl-3-oxopropyl)-4,5-dihydro-1,2-oxazole-5-carboxamide

C18H21N3O6 — CID 46138200

IUPAC3-(1,3-benzodioxol-5-yl)-N-(3-morpholin-4-yl-3-oxopropyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESO=C(NCCC(=O)N1CCOCC1)C1CC(c2ccc3c(c2)OCO3)=NO1
InChIInChI=1S/C18H21N3O6/c22-17(21-5-7-24-8-6-21)3-4-19-18(23)16-10-13(20-27-16)12-1-2-14-15(9-12)26-11-25-14/h1-2,9,16H,3-8,10-11H2,(H,19,23)
InChIKeyFAIUPOHDDZLRKZ-UHFFFAOYSA-N
MW375.38 g/mol
LogP0.27
Rot. Bonds5

About 3-(1,3-benzodioxol-5-yl)-N-(3-morpholin-4-yl-3-oxopropyl)-4,5-dihydro-1,2-oxazole-5-carboxamide

3-(1,3-benzodioxol-5-yl)-N-(3-morpholin-4-yl-3-oxopropyl)-4,5-dihydro-1,2-oxazole-5-carboxamide (PubChem CID 46138200) has the molecular formula C18H21N3O6 and a molecular weight of 375.38 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-N-(3-morpholin-4-yl-3-oxopropyl)-4,5-dihydro-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-N-(3-morpholin-4-yl-3-oxopropyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
PubChem CID46138200
Molecular FormulaC18H21N3O6
Molecular Weight375.38 g/mol
Exact Mass375.14
IUPAC Name3-(1,3-benzodioxol-5-yl)-N-(3-morpholin-4-yl-3-oxopropyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESO=C(NCCC(=O)N1CCOCC1)C1CC(c2ccc3c(c2)OCO3)=NO1
InChIInChI=1S/C18H21N3O6/c22-17(21-5-7-24-8-6-21)3-4-19-18(23)16-10-13(20-27-16)12-1-2-14-15(9-12)26-11-25-14/h1-2,9,16H,3-8,10-11H2,(H,19,23)
InChIKeyFAIUPOHDDZLRKZ-UHFFFAOYSA-N
XLogP0.27
TPSA98.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.38
LogP ≤ 50.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-N-(3-morpholin-4-yl-3-oxopropyl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-N-(3-morpholin-4-yl-3-oxopropyl)-4,5-dihydro-1,2-oxazole-5-carboxamide (CID 46138200) is 3-(1,3-benzodioxol-5-yl)-N-(3-morpholin-4-yl-3-oxopropyl)-4,5-dihydro-1,2-oxazole-5-carboxamide.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-N-(3-morpholin-4-yl-3-oxopropyl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-N-(3-morpholin-4-yl-3-oxopropyl)-4,5-dihydro-1,2-oxazole-5-carboxamide is O=C(NCCC(=O)N1CCOCC1)C1CC(c2ccc3c(c2)OCO3)=NO1.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-N-(3-morpholin-4-yl-3-oxopropyl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
The InChIKey is FAIUPOHDDZLRKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O6/c22-17(21-5-7-24-8-6-21)3-4-19-18(23)16-10-13(20-27-16)12-1-2-14-15(9-12)26-11-25-14/h1-2,9,16H,3-8,10-11H2,(H,19,23).
What are the key properties of 3-(1,3-benzodioxol-5-yl)-N-(3-morpholin-4-yl-3-oxopropyl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
3-(1,3-benzodioxol-5-yl)-N-(3-morpholin-4-yl-3-oxopropyl)-4,5-dihydro-1,2-oxazole-5-carboxamide has a molecular weight of 375.38 g/mol, XLogP of 0.27, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-N-(3-morpholin-4-yl-3-oxopropyl)-4,5-dihydro-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 46138200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).