(5S)-N-[4-[[(Z)-4-methylpentan-2-ylideneamino]oxy-phenylmethyl]phenyl]-3-pyridin-3-yl-4,5-dihydro-1,2-oxazole-5-carboxamide

C28H30N4O3 — CID 87729596

IUPAC(5S)-N-[4-[[(Z)-4-methylpentan-2-ylideneamino]oxy-phenylmethyl]phenyl]-3-pyridin-3-yl-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESC/C(CC(C)C)=N/OC(c1ccccc1)c1ccc(NC(=O)[C@@H]2CC(c3cccnc3)=NO2)cc1
InChIInChI=1S/C28H30N4O3/c1-19(2)16-20(3)31-35-27(21-8-5-4-6-9-21)22-11-13-24(14-12-22)30-28(33)26-17-25(32-34-26)23-10-7-15-29-18-23/h4-15,18-19,26-27H,16-17H2,1-3H3,(H,30,33)/b31-20-/t26-,27?/m0/s1
InChIKeyZIKRCJKYOSVANF-CWHZOEIMSA-N
MW470.57 g/mol
LogP5.74
Rot. Bonds9

About (5S)-N-[4-[[(Z)-4-methylpentan-2-ylideneamino]oxy-phenylmethyl]phenyl]-3-pyridin-3-yl-4,5-dihydro-1,2-oxazole-5-carboxamide

(5S)-N-[4-[[(Z)-4-methylpentan-2-ylideneamino]oxy-phenylmethyl]phenyl]-3-pyridin-3-yl-4,5-dihydro-1,2-oxazole-5-carboxamide (PubChem CID 87729596) has the molecular formula C28H30N4O3 and a molecular weight of 470.57 g/mol. Its IUPAC name is (5S)-N-[4-[[(Z)-4-methylpentan-2-ylideneamino]oxy-phenylmethyl]phenyl]-3-pyridin-3-yl-4,5-dihydro-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound Name(5S)-N-[4-[[(Z)-4-methylpentan-2-ylideneamino]oxy-phenylmethyl]phenyl]-3-pyridin-3-yl-4,5-dihydro-1,2-oxazole-5-carboxamide
PubChem CID87729596
Molecular FormulaC28H30N4O3
Molecular Weight470.57 g/mol
Exact Mass470.23
IUPAC Name(5S)-N-[4-[[(Z)-4-methylpentan-2-ylideneamino]oxy-phenylmethyl]phenyl]-3-pyridin-3-yl-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESC/C(CC(C)C)=N/OC(c1ccccc1)c1ccc(NC(=O)[C@@H]2CC(c3cccnc3)=NO2)cc1
InChIInChI=1S/C28H30N4O3/c1-19(2)16-20(3)31-35-27(21-8-5-4-6-9-21)22-11-13-24(14-12-22)30-28(33)26-17-25(32-34-26)23-10-7-15-29-18-23/h4-15,18-19,26-27H,16-17H2,1-3H3,(H,30,33)/b31-20-/t26-,27?/m0/s1
InChIKeyZIKRCJKYOSVANF-CWHZOEIMSA-N
XLogP5.74
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.57
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (5S)-N-[4-[[(Z)-4-methylpentan-2-ylideneamino]oxy-phenylmethyl]phenyl]-3-pyridin-3-yl-4,5-dihydro-1,2-oxazole-5-carboxamide with MolForge

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Related Compounds

(5S)-N-[4-[chloro(phenyl)methyl]phenyl]-3-pyridin-3-yl-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 69194040
2-phenyl-2-[4-[(3-pyridin-3-yl-4,5-dihydro-1,2-oxazole-5-carbonyl)amino]phenyl]acetyl chloride
CID 86590906
N-(4-benzylphenyl)-3-pyridin-3-yl-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 18510700
N-[4-[hydroxy(diphenyl)methyl]phenyl]-3-pyridin-3-yl-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 18510682
1-phenyl-3-[[(5R)-3-pyridin-3-yl-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]urea
CID 1481517
(5S)-N-[4-[(2-chlorophenyl)methyl]phenyl]-3-pyridin-3-yl-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 69194046
N-[4-(1-cyano-3-hydroxy-1-phenylpropyl)phenyl]-3-pyridin-3-yl-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 18510768
methane;N-methyl-3-pyridin-3-yl-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 158928882
N-(2-methylpropoxy)-3-phenyl-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 115410297
3-(3-fluorophenyl)-N-[4-(3-methylbutanoylamino)phenyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 46427997
N-[4-[ethylamino(phenyl)methyl]phenyl]-2-(3-pyridin-3-yl-4,5-dihydro-1,2-oxazol-5-yl)acetamide
CID 139923399
N-[4-(2-amino-1-morpholin-4-yl-2-oxo-1-phenylethyl)phenyl]-3-pyridin-3-yl-4,5-dihydro-1,2-oxazole-5-carboxamide;hydrate
CID 18510744

Frequently Asked Questions

What is the IUPAC name of (5S)-N-[4-[[(Z)-4-methylpentan-2-ylideneamino]oxy-phenylmethyl]phenyl]-3-pyridin-3-yl-4,5-dihydro-1,2-oxazole-5-carboxamide?
The IUPAC name of (5S)-N-[4-[[(Z)-4-methylpentan-2-ylideneamino]oxy-phenylmethyl]phenyl]-3-pyridin-3-yl-4,5-dihydro-1,2-oxazole-5-carboxamide (CID 87729596) is (5S)-N-[4-[[(Z)-4-methylpentan-2-ylideneamino]oxy-phenylmethyl]phenyl]-3-pyridin-3-yl-4,5-dihydro-1,2-oxazole-5-carboxamide.
What is the SMILES notation for (5S)-N-[4-[[(Z)-4-methylpentan-2-ylideneamino]oxy-phenylmethyl]phenyl]-3-pyridin-3-yl-4,5-dihydro-1,2-oxazole-5-carboxamide?
The canonical SMILES for (5S)-N-[4-[[(Z)-4-methylpentan-2-ylideneamino]oxy-phenylmethyl]phenyl]-3-pyridin-3-yl-4,5-dihydro-1,2-oxazole-5-carboxamide is C/C(CC(C)C)=N/OC(c1ccccc1)c1ccc(NC(=O)[C@@H]2CC(c3cccnc3)=NO2)cc1.
What is the InChIKey of (5S)-N-[4-[[(Z)-4-methylpentan-2-ylideneamino]oxy-phenylmethyl]phenyl]-3-pyridin-3-yl-4,5-dihydro-1,2-oxazole-5-carboxamide?
The InChIKey is ZIKRCJKYOSVANF-CWHZOEIMSA-N. The full InChI is InChI=1S/C28H30N4O3/c1-19(2)16-20(3)31-35-27(21-8-5-4-6-9-21)22-11-13-24(14-12-22)30-28(33)26-17-25(32-34-26)23-10-7-15-29-18-23/h4-15,18-19,26-27H,16-17H2,1-3H3,(H,30,33)/b31-20-/t26-,27?/m0/s1.
What are the key properties of (5S)-N-[4-[[(Z)-4-methylpentan-2-ylideneamino]oxy-phenylmethyl]phenyl]-3-pyridin-3-yl-4,5-dihydro-1,2-oxazole-5-carboxamide?
(5S)-N-[4-[[(Z)-4-methylpentan-2-ylideneamino]oxy-phenylmethyl]phenyl]-3-pyridin-3-yl-4,5-dihydro-1,2-oxazole-5-carboxamide has a molecular weight of 470.57 g/mol, XLogP of 5.74, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-N-[4-[[(Z)-4-methylpentan-2-ylideneamino]oxy-phenylmethyl]phenyl]-3-pyridin-3-yl-4,5-dihydro-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 87729596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).