(4S,5R)-N-[(Z)-(4-ethoxyphenyl)methylideneamino]-5-(7-methoxy-1,3-benzodioxol-5-yl)-4-methyl-4,5-dihydro-1,2-oxazole-3-carboxamide

C22H23N3O6 — CID 26415480

IUPAC(4S,5R)-N-[(Z)-(4-ethoxyphenyl)methylideneamino]-5-(7-methoxy-1,3-benzodioxol-5-yl)-4-methyl-4,5-dihydro-1,2-oxazole-3-carboxamide
SMILESCCOc1ccc(/C=N\NC(=O)C2=NO[C@@H](c3cc(OC)c4c(c3)OCO4)[C@H]2C)cc1
InChIInChI=1S/C22H23N3O6/c1-4-28-16-7-5-14(6-8-16)11-23-24-22(26)19-13(2)20(31-25-19)15-9-17(27-3)21-18(10-15)29-12-30-21/h5-11,13,20H,4,12H2,1-3H3,(H,24,26)/b23-11-/t13-,20+/m0/s1
InChIKeyBZVGNWSULDEMPN-SSGZMDNWSA-N
MW425.44 g/mol
LogP3.04
Rot. Bonds7

About (4S,5R)-N-[(Z)-(4-ethoxyphenyl)methylideneamino]-5-(7-methoxy-1,3-benzodioxol-5-yl)-4-methyl-4,5-dihydro-1,2-oxazole-3-carboxamide

(4S,5R)-N-[(Z)-(4-ethoxyphenyl)methylideneamino]-5-(7-methoxy-1,3-benzodioxol-5-yl)-4-methyl-4,5-dihydro-1,2-oxazole-3-carboxamide (PubChem CID 26415480) has the molecular formula C22H23N3O6 and a molecular weight of 425.44 g/mol. Its IUPAC name is (4S,5R)-N-[(Z)-(4-ethoxyphenyl)methylideneamino]-5-(7-methoxy-1,3-benzodioxol-5-yl)-4-methyl-4,5-dihydro-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound Name(4S,5R)-N-[(Z)-(4-ethoxyphenyl)methylideneamino]-5-(7-methoxy-1,3-benzodioxol-5-yl)-4-methyl-4,5-dihydro-1,2-oxazole-3-carboxamide
PubChem CID26415480
Molecular FormulaC22H23N3O6
Molecular Weight425.44 g/mol
Exact Mass425.16
IUPAC Name(4S,5R)-N-[(Z)-(4-ethoxyphenyl)methylideneamino]-5-(7-methoxy-1,3-benzodioxol-5-yl)-4-methyl-4,5-dihydro-1,2-oxazole-3-carboxamide
SMILESCCOc1ccc(/C=N\NC(=O)C2=NO[C@@H](c3cc(OC)c4c(c3)OCO4)[C@H]2C)cc1
InChIInChI=1S/C22H23N3O6/c1-4-28-16-7-5-14(6-8-16)11-23-24-22(26)19-13(2)20(31-25-19)15-9-17(27-3)21-18(10-15)29-12-30-21/h5-11,13,20H,4,12H2,1-3H3,(H,24,26)/b23-11-/t13-,20+/m0/s1
InChIKeyBZVGNWSULDEMPN-SSGZMDNWSA-N
XLogP3.04
TPSA99.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.44
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (4S,5R)-N-[(Z)-(4-ethoxyphenyl)methylideneamino]-5-(7-methoxy-1,3-benzodioxol-5-yl)-4-methyl-4,5-dihydro-1,2-oxazole-3-carboxamide with MolForge

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Related Compounds

(4R,5S)-N-[(Z)-(3-fluorophenyl)methylideneamino]-5-(7-methoxy-1,3-benzodioxol-5-yl)-4-methyl-4,5-dihydro-1,2-oxazole-3-carboxamide
CID 26416744
N-[(Z)-(7-methoxy-1,3-benzodioxol-5-yl)methylideneamino]-4-(3-methylbutoxy)benzamide
CID 9215886
3,4-dimethoxy-N-[(7-methoxy-1,3-benzodioxol-5-yl)methylideneamino]benzamide
CID 6733172
4-hydroxy-N-[(Z)-(7-methoxy-1,3-benzodioxol-5-yl)methylideneamino]benzamide
CID 9072987
N-[(4-ethoxyphenyl)methylideneamino]-2,5-dimethylfuran-3-carboxamide
CID 760412
4-chloro-N-[(Z)-(7-methoxy-1,3-benzodioxol-5-yl)methylideneamino]benzamide
CID 9060259
[4-[[(4-ethoxybenzoyl)hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate
CID 3514930
1-N,4-N-bis[(4-ethoxyphenyl)methylideneamino]benzene-1,4-dicarboxamide
CID 4674929
[4-[(1,3-benzodioxole-5-carbonylhydrazinylidene)methyl]phenyl] 3,4-dimethoxybenzoate
CID 4276928
4-ethoxy-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]benzamide
CID 135716598
4-ethoxy-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]benzamide
CID 137122802
N-[(E)-(3,4-dihydroxy-5-methoxyphenyl)methylideneamino]-4-ethoxybenzamide
CID 135577251

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-N-[(Z)-(4-ethoxyphenyl)methylideneamino]-5-(7-methoxy-1,3-benzodioxol-5-yl)-4-methyl-4,5-dihydro-1,2-oxazole-3-carboxamide?
The IUPAC name of (4S,5R)-N-[(Z)-(4-ethoxyphenyl)methylideneamino]-5-(7-methoxy-1,3-benzodioxol-5-yl)-4-methyl-4,5-dihydro-1,2-oxazole-3-carboxamide (CID 26415480) is (4S,5R)-N-[(Z)-(4-ethoxyphenyl)methylideneamino]-5-(7-methoxy-1,3-benzodioxol-5-yl)-4-methyl-4,5-dihydro-1,2-oxazole-3-carboxamide.
What is the SMILES notation for (4S,5R)-N-[(Z)-(4-ethoxyphenyl)methylideneamino]-5-(7-methoxy-1,3-benzodioxol-5-yl)-4-methyl-4,5-dihydro-1,2-oxazole-3-carboxamide?
The canonical SMILES for (4S,5R)-N-[(Z)-(4-ethoxyphenyl)methylideneamino]-5-(7-methoxy-1,3-benzodioxol-5-yl)-4-methyl-4,5-dihydro-1,2-oxazole-3-carboxamide is CCOc1ccc(/C=N\NC(=O)C2=NO[C@@H](c3cc(OC)c4c(c3)OCO4)[C@H]2C)cc1.
What is the InChIKey of (4S,5R)-N-[(Z)-(4-ethoxyphenyl)methylideneamino]-5-(7-methoxy-1,3-benzodioxol-5-yl)-4-methyl-4,5-dihydro-1,2-oxazole-3-carboxamide?
The InChIKey is BZVGNWSULDEMPN-SSGZMDNWSA-N. The full InChI is InChI=1S/C22H23N3O6/c1-4-28-16-7-5-14(6-8-16)11-23-24-22(26)19-13(2)20(31-25-19)15-9-17(27-3)21-18(10-15)29-12-30-21/h5-11,13,20H,4,12H2,1-3H3,(H,24,26)/b23-11-/t13-,20+/m0/s1.
What are the key properties of (4S,5R)-N-[(Z)-(4-ethoxyphenyl)methylideneamino]-5-(7-methoxy-1,3-benzodioxol-5-yl)-4-methyl-4,5-dihydro-1,2-oxazole-3-carboxamide?
(4S,5R)-N-[(Z)-(4-ethoxyphenyl)methylideneamino]-5-(7-methoxy-1,3-benzodioxol-5-yl)-4-methyl-4,5-dihydro-1,2-oxazole-3-carboxamide has a molecular weight of 425.44 g/mol, XLogP of 3.04, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-N-[(Z)-(4-ethoxyphenyl)methylideneamino]-5-(7-methoxy-1,3-benzodioxol-5-yl)-4-methyl-4,5-dihydro-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 26415480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).