(4S,5S)-N-ethyl-2-[2-hydroxy-4-(2-phenylethynyl)phenyl]-5-methyl-4,5-dihydro-1,3-oxazole-4-carboxamide

C21H20N2O3 — CID 136959449

IUPAC(4S,5S)-N-ethyl-2-[2-hydroxy-4-(2-phenylethynyl)phenyl]-5-methyl-4,5-dihydro-1,3-oxazole-4-carboxamide
SMILESCCNC(=O)[C@H]1N=C(c2ccc(C#Cc3ccccc3)cc2O)O[C@H]1C
InChIInChI=1S/C21H20N2O3/c1-3-22-20(25)19-14(2)26-21(23-19)17-12-11-16(13-18(17)24)10-9-15-7-5-4-6-8-15/h4-8,11-14,19,24H,3H2,1-2H3,(H,22,25)/t14-,19-/m0/s1
InChIKeyBTDCMWMWNOCMSI-LIRRHRJNSA-N
MW348.40 g/mol
LogP2.46
Rot. Bonds3

About (4S,5S)-N-ethyl-2-[2-hydroxy-4-(2-phenylethynyl)phenyl]-5-methyl-4,5-dihydro-1,3-oxazole-4-carboxamide

(4S,5S)-N-ethyl-2-[2-hydroxy-4-(2-phenylethynyl)phenyl]-5-methyl-4,5-dihydro-1,3-oxazole-4-carboxamide (PubChem CID 136959449) has the molecular formula C21H20N2O3 and a molecular weight of 348.40 g/mol. Its IUPAC name is (4S,5S)-N-ethyl-2-[2-hydroxy-4-(2-phenylethynyl)phenyl]-5-methyl-4,5-dihydro-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name(4S,5S)-N-ethyl-2-[2-hydroxy-4-(2-phenylethynyl)phenyl]-5-methyl-4,5-dihydro-1,3-oxazole-4-carboxamide
PubChem CID136959449
Molecular FormulaC21H20N2O3
Molecular Weight348.40 g/mol
Exact Mass348.15
IUPAC Name(4S,5S)-N-ethyl-2-[2-hydroxy-4-(2-phenylethynyl)phenyl]-5-methyl-4,5-dihydro-1,3-oxazole-4-carboxamide
SMILESCCNC(=O)[C@H]1N=C(c2ccc(C#Cc3ccccc3)cc2O)O[C@H]1C
InChIInChI=1S/C21H20N2O3/c1-3-22-20(25)19-14(2)26-21(23-19)17-12-11-16(13-18(17)24)10-9-15-7-5-4-6-8-15/h4-8,11-14,19,24H,3H2,1-2H3,(H,22,25)/t14-,19-/m0/s1
InChIKeyBTDCMWMWNOCMSI-LIRRHRJNSA-N
XLogP2.46
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S,5S)-N-ethyl-2-[2-hydroxy-4-(2-phenylethynyl)phenyl]-5-methyl-4,5-dihydro-1,3-oxazole-4-carboxamide?
The IUPAC name of (4S,5S)-N-ethyl-2-[2-hydroxy-4-(2-phenylethynyl)phenyl]-5-methyl-4,5-dihydro-1,3-oxazole-4-carboxamide (CID 136959449) is (4S,5S)-N-ethyl-2-[2-hydroxy-4-(2-phenylethynyl)phenyl]-5-methyl-4,5-dihydro-1,3-oxazole-4-carboxamide.
What is the SMILES notation for (4S,5S)-N-ethyl-2-[2-hydroxy-4-(2-phenylethynyl)phenyl]-5-methyl-4,5-dihydro-1,3-oxazole-4-carboxamide?
The canonical SMILES for (4S,5S)-N-ethyl-2-[2-hydroxy-4-(2-phenylethynyl)phenyl]-5-methyl-4,5-dihydro-1,3-oxazole-4-carboxamide is CCNC(=O)[C@H]1N=C(c2ccc(C#Cc3ccccc3)cc2O)O[C@H]1C.
What is the InChIKey of (4S,5S)-N-ethyl-2-[2-hydroxy-4-(2-phenylethynyl)phenyl]-5-methyl-4,5-dihydro-1,3-oxazole-4-carboxamide?
The InChIKey is BTDCMWMWNOCMSI-LIRRHRJNSA-N. The full InChI is InChI=1S/C21H20N2O3/c1-3-22-20(25)19-14(2)26-21(23-19)17-12-11-16(13-18(17)24)10-9-15-7-5-4-6-8-15/h4-8,11-14,19,24H,3H2,1-2H3,(H,22,25)/t14-,19-/m0/s1.
What are the key properties of (4S,5S)-N-ethyl-2-[2-hydroxy-4-(2-phenylethynyl)phenyl]-5-methyl-4,5-dihydro-1,3-oxazole-4-carboxamide?
(4S,5S)-N-ethyl-2-[2-hydroxy-4-(2-phenylethynyl)phenyl]-5-methyl-4,5-dihydro-1,3-oxazole-4-carboxamide has a molecular weight of 348.40 g/mol, XLogP of 2.46, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-N-ethyl-2-[2-hydroxy-4-(2-phenylethynyl)phenyl]-5-methyl-4,5-dihydro-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 136959449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).