(4S,5S)-N-ethyl-5-methyl-2-(4-nitro-2-phenylmethoxyphenyl)-4,5-dihydro-1,3-oxazole-4-carboxamide

C20H21N3O5 — CID 90338367

IUPAC(4S,5S)-N-ethyl-5-methyl-2-(4-nitro-2-phenylmethoxyphenyl)-4,5-dihydro-1,3-oxazole-4-carboxamide
SMILESCCNC(=O)[C@H]1N=C(c2ccc([N+](=O)[O-])cc2OCc2ccccc2)O[C@H]1C
InChIInChI=1S/C20H21N3O5/c1-3-21-19(24)18-13(2)28-20(22-18)16-10-9-15(23(25)26)11-17(16)27-12-14-7-5-4-6-8-14/h4-11,13,18H,3,12H2,1-2H3,(H,21,24)/t13-,18-/m0/s1
InChIKeyFPUHWUCUPZLJTL-UGSOOPFHSA-N
MW383.40 g/mol
LogP2.84
Rot. Bonds7

About (4S,5S)-N-ethyl-5-methyl-2-(4-nitro-2-phenylmethoxyphenyl)-4,5-dihydro-1,3-oxazole-4-carboxamide

(4S,5S)-N-ethyl-5-methyl-2-(4-nitro-2-phenylmethoxyphenyl)-4,5-dihydro-1,3-oxazole-4-carboxamide (PubChem CID 90338367) has the molecular formula C20H21N3O5 and a molecular weight of 383.40 g/mol. Its IUPAC name is (4S,5S)-N-ethyl-5-methyl-2-(4-nitro-2-phenylmethoxyphenyl)-4,5-dihydro-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name(4S,5S)-N-ethyl-5-methyl-2-(4-nitro-2-phenylmethoxyphenyl)-4,5-dihydro-1,3-oxazole-4-carboxamide
PubChem CID90338367
Molecular FormulaC20H21N3O5
Molecular Weight383.40 g/mol
Exact Mass383.15
IUPAC Name(4S,5S)-N-ethyl-5-methyl-2-(4-nitro-2-phenylmethoxyphenyl)-4,5-dihydro-1,3-oxazole-4-carboxamide
SMILESCCNC(=O)[C@H]1N=C(c2ccc([N+](=O)[O-])cc2OCc2ccccc2)O[C@H]1C
InChIInChI=1S/C20H21N3O5/c1-3-21-19(24)18-13(2)28-20(22-18)16-10-9-15(23(25)26)11-17(16)27-12-14-7-5-4-6-8-14/h4-11,13,18H,3,12H2,1-2H3,(H,21,24)/t13-,18-/m0/s1
InChIKeyFPUHWUCUPZLJTL-UGSOOPFHSA-N
XLogP2.84
TPSA103.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.40
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S,5S)-N-ethyl-5-methyl-2-(4-nitro-2-phenylmethoxyphenyl)-4,5-dihydro-1,3-oxazole-4-carboxamide?
The IUPAC name of (4S,5S)-N-ethyl-5-methyl-2-(4-nitro-2-phenylmethoxyphenyl)-4,5-dihydro-1,3-oxazole-4-carboxamide (CID 90338367) is (4S,5S)-N-ethyl-5-methyl-2-(4-nitro-2-phenylmethoxyphenyl)-4,5-dihydro-1,3-oxazole-4-carboxamide.
What is the SMILES notation for (4S,5S)-N-ethyl-5-methyl-2-(4-nitro-2-phenylmethoxyphenyl)-4,5-dihydro-1,3-oxazole-4-carboxamide?
The canonical SMILES for (4S,5S)-N-ethyl-5-methyl-2-(4-nitro-2-phenylmethoxyphenyl)-4,5-dihydro-1,3-oxazole-4-carboxamide is CCNC(=O)[C@H]1N=C(c2ccc([N+](=O)[O-])cc2OCc2ccccc2)O[C@H]1C.
What is the InChIKey of (4S,5S)-N-ethyl-5-methyl-2-(4-nitro-2-phenylmethoxyphenyl)-4,5-dihydro-1,3-oxazole-4-carboxamide?
The InChIKey is FPUHWUCUPZLJTL-UGSOOPFHSA-N. The full InChI is InChI=1S/C20H21N3O5/c1-3-21-19(24)18-13(2)28-20(22-18)16-10-9-15(23(25)26)11-17(16)27-12-14-7-5-4-6-8-14/h4-11,13,18H,3,12H2,1-2H3,(H,21,24)/t13-,18-/m0/s1.
What are the key properties of (4S,5S)-N-ethyl-5-methyl-2-(4-nitro-2-phenylmethoxyphenyl)-4,5-dihydro-1,3-oxazole-4-carboxamide?
(4S,5S)-N-ethyl-5-methyl-2-(4-nitro-2-phenylmethoxyphenyl)-4,5-dihydro-1,3-oxazole-4-carboxamide has a molecular weight of 383.40 g/mol, XLogP of 2.84, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-N-ethyl-5-methyl-2-(4-nitro-2-phenylmethoxyphenyl)-4,5-dihydro-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 90338367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).