2-methyl-N-[(3S,4R)-4-(3-methylbut-2-enoxy)oxan-3-yl]-1,3-benzoxazole-6-carboxamide

C19H24N2O4 — CID 133267850

IUPAC2-methyl-N-[(3S,4R)-4-(3-methylbut-2-enoxy)oxan-3-yl]-1,3-benzoxazole-6-carboxamide
SMILESCC(C)=CCO[C@@H]1CCOC[C@@H]1NC(=O)c1ccc2nc(C)oc2c1
InChIInChI=1S/C19H24N2O4/c1-12(2)6-9-24-17-7-8-23-11-16(17)21-19(22)14-4-5-15-18(10-14)25-13(3)20-15/h4-6,10,16-17H,7-9,11H2,1-3H3,(H,21,22)/t16-,17+/m0/s1
InChIKeyQXGMGZQFUFYCRK-DLBZAZTESA-N
MW344.41 g/mol
LogP3.01
Rot. Bonds5

About 2-methyl-N-[(3S,4R)-4-(3-methylbut-2-enoxy)oxan-3-yl]-1,3-benzoxazole-6-carboxamide

2-methyl-N-[(3S,4R)-4-(3-methylbut-2-enoxy)oxan-3-yl]-1,3-benzoxazole-6-carboxamide (PubChem CID 133267850) has the molecular formula C19H24N2O4 and a molecular weight of 344.41 g/mol. Its IUPAC name is 2-methyl-N-[(3S,4R)-4-(3-methylbut-2-enoxy)oxan-3-yl]-1,3-benzoxazole-6-carboxamide.

Molecular Properties

Compound Name2-methyl-N-[(3S,4R)-4-(3-methylbut-2-enoxy)oxan-3-yl]-1,3-benzoxazole-6-carboxamide
PubChem CID133267850
Molecular FormulaC19H24N2O4
Molecular Weight344.41 g/mol
Exact Mass344.17
IUPAC Name2-methyl-N-[(3S,4R)-4-(3-methylbut-2-enoxy)oxan-3-yl]-1,3-benzoxazole-6-carboxamide
SMILESCC(C)=CCO[C@@H]1CCOC[C@@H]1NC(=O)c1ccc2nc(C)oc2c1
InChIInChI=1S/C19H24N2O4/c1-12(2)6-9-24-17-7-8-23-11-16(17)21-19(22)14-4-5-15-18(10-14)25-13(3)20-15/h4-6,10,16-17H,7-9,11H2,1-3H3,(H,21,22)/t16-,17+/m0/s1
InChIKeyQXGMGZQFUFYCRK-DLBZAZTESA-N
XLogP3.01
TPSA73.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-[(dimethylamino)methyl]-N-[(3R,4S)-4-(3-methylbut-2-enoxy)oxan-3-yl]benzamide
CID 91786755
5-fluoro-N-[(3R,4S)-4-(3-methylbut-2-enoxy)oxan-3-yl]pyridine-3-carboxamide
CID 91764511
2-cyclopropyl-N-[(3R,4S)-4-(3-methylbut-2-enoxy)oxan-3-yl]pyrimidine-5-carboxamide
CID 91770487
7-methyl-N-[(3S,4R)-4-(3-methylbut-2-enoxy)oxan-3-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 133268819
4-fluoro-3-hydroxy-N-[(3S,4R)-3-(3-methylbut-2-enoxy)oxan-4-yl]benzamide
CID 91770821
4-(hydroxymethyl)-N-[(3R,4S)-4-(3-methylbut-2-enoxy)oxan-3-yl]pyridine-2-carboxamide
CID 91787921
N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2-methyl-1,3-benzoxazole-6-carboxamide
CID 23529176
3-(difluoromethoxy)-N-[(3S,4R)-3-(3-methylbut-2-enoxy)oxan-4-yl]benzamide
CID 91776698
N-[(3R,4S)-4-(3-methylbut-2-enoxy)oxan-3-yl]-1,3-thiazole-4-carboxamide
CID 91774050
5,7-dimethyl-N-[(3R,4S)-4-(3-methylbut-2-enoxy)oxan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 91797859
N-[(3R,4S)-4-(3-methylbut-2-enoxy)oxan-3-yl]isoquinoline-5-carboxamide
CID 91777302
2-(1,3-benzodioxol-5-yl)-N-[(3R,4S)-4-(3-methylbut-2-enoxy)oxan-3-yl]acetamide
CID 91770717

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[(3S,4R)-4-(3-methylbut-2-enoxy)oxan-3-yl]-1,3-benzoxazole-6-carboxamide?
The IUPAC name of 2-methyl-N-[(3S,4R)-4-(3-methylbut-2-enoxy)oxan-3-yl]-1,3-benzoxazole-6-carboxamide (CID 133267850) is 2-methyl-N-[(3S,4R)-4-(3-methylbut-2-enoxy)oxan-3-yl]-1,3-benzoxazole-6-carboxamide.
What is the SMILES notation for 2-methyl-N-[(3S,4R)-4-(3-methylbut-2-enoxy)oxan-3-yl]-1,3-benzoxazole-6-carboxamide?
The canonical SMILES for 2-methyl-N-[(3S,4R)-4-(3-methylbut-2-enoxy)oxan-3-yl]-1,3-benzoxazole-6-carboxamide is CC(C)=CCO[C@@H]1CCOC[C@@H]1NC(=O)c1ccc2nc(C)oc2c1.
What is the InChIKey of 2-methyl-N-[(3S,4R)-4-(3-methylbut-2-enoxy)oxan-3-yl]-1,3-benzoxazole-6-carboxamide?
The InChIKey is QXGMGZQFUFYCRK-DLBZAZTESA-N. The full InChI is InChI=1S/C19H24N2O4/c1-12(2)6-9-24-17-7-8-23-11-16(17)21-19(22)14-4-5-15-18(10-14)25-13(3)20-15/h4-6,10,16-17H,7-9,11H2,1-3H3,(H,21,22)/t16-,17+/m0/s1.
What are the key properties of 2-methyl-N-[(3S,4R)-4-(3-methylbut-2-enoxy)oxan-3-yl]-1,3-benzoxazole-6-carboxamide?
2-methyl-N-[(3S,4R)-4-(3-methylbut-2-enoxy)oxan-3-yl]-1,3-benzoxazole-6-carboxamide has a molecular weight of 344.41 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[(3S,4R)-4-(3-methylbut-2-enoxy)oxan-3-yl]-1,3-benzoxazole-6-carboxamide is sourced from PubChem (CID 133267850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).