(5S)-N-benzyl-N-methyl-3-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide

C21H24N2O5 — CID 40503951

IUPAC(5S)-N-benzyl-N-methyl-3-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESCOc1cc(C2=NO[C@H](C(=O)N(C)Cc3ccccc3)C2)cc(OC)c1OC
InChIInChI=1S/C21H24N2O5/c1-23(13-14-8-6-5-7-9-14)21(24)19-12-16(22-28-19)15-10-17(25-2)20(27-4)18(11-15)26-3/h5-11,19H,12-13H2,1-4H3/t19-/m0/s1
InChIKeyCEMKHWWNVLWCGH-IBGZPJMESA-N
MW384.43 g/mol
LogP2.86
Rot. Bonds7

About (5S)-N-benzyl-N-methyl-3-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide

(5S)-N-benzyl-N-methyl-3-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide (PubChem CID 40503951) has the molecular formula C21H24N2O5 and a molecular weight of 384.43 g/mol. Its IUPAC name is (5S)-N-benzyl-N-methyl-3-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound Name(5S)-N-benzyl-N-methyl-3-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
PubChem CID40503951
Molecular FormulaC21H24N2O5
Molecular Weight384.43 g/mol
Exact Mass384.17
IUPAC Name(5S)-N-benzyl-N-methyl-3-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESCOc1cc(C2=NO[C@H](C(=O)N(C)Cc3ccccc3)C2)cc(OC)c1OC
InChIInChI=1S/C21H24N2O5/c1-23(13-14-8-6-5-7-9-14)21(24)19-12-16(22-28-19)15-10-17(25-2)20(27-4)18(11-15)26-3/h5-11,19H,12-13H2,1-4H3/t19-/m0/s1
InChIKeyCEMKHWWNVLWCGH-IBGZPJMESA-N
XLogP2.86
TPSA69.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.43
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (5S)-N-benzyl-N-methyl-3-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
The IUPAC name of (5S)-N-benzyl-N-methyl-3-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide (CID 40503951) is (5S)-N-benzyl-N-methyl-3-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide.
What is the SMILES notation for (5S)-N-benzyl-N-methyl-3-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
The canonical SMILES for (5S)-N-benzyl-N-methyl-3-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide is COc1cc(C2=NO[C@H](C(=O)N(C)Cc3ccccc3)C2)cc(OC)c1OC.
What is the InChIKey of (5S)-N-benzyl-N-methyl-3-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
The InChIKey is CEMKHWWNVLWCGH-IBGZPJMESA-N. The full InChI is InChI=1S/C21H24N2O5/c1-23(13-14-8-6-5-7-9-14)21(24)19-12-16(22-28-19)15-10-17(25-2)20(27-4)18(11-15)26-3/h5-11,19H,12-13H2,1-4H3/t19-/m0/s1.
What are the key properties of (5S)-N-benzyl-N-methyl-3-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
(5S)-N-benzyl-N-methyl-3-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide has a molecular weight of 384.43 g/mol, XLogP of 2.86, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-N-benzyl-N-methyl-3-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 40503951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).