5-N-benzyl-4-N-(cyclopropylmethyl)-3-(phenylsulfanylmethyl)-1,2-oxazole-4,5-dicarboxamide

C23H23N3O3S — CID 16745504

IUPAC5-N-benzyl-4-N-(cyclopropylmethyl)-3-(phenylsulfanylmethyl)-1,2-oxazole-4,5-dicarboxamide
SMILESO=C(NCc1ccccc1)c1onc(CSc2ccccc2)c1C(=O)NCC1CC1
InChIInChI=1S/C23H23N3O3S/c27-22(24-14-17-11-12-17)20-19(15-30-18-9-5-2-6-10-18)26-29-21(20)23(28)25-13-16-7-3-1-4-8-16/h1-10,17H,11-15H2,(H,24,27)(H,25,28)
InChIKeyBEMFOVSLUQIMMU-UHFFFAOYSA-N
MW421.52 g/mol
LogP4.04
Rot. Bonds9

About 5-N-benzyl-4-N-(cyclopropylmethyl)-3-(phenylsulfanylmethyl)-1,2-oxazole-4,5-dicarboxamide

5-N-benzyl-4-N-(cyclopropylmethyl)-3-(phenylsulfanylmethyl)-1,2-oxazole-4,5-dicarboxamide (PubChem CID 16745504) has the molecular formula C23H23N3O3S and a molecular weight of 421.52 g/mol. Its IUPAC name is 5-N-benzyl-4-N-(cyclopropylmethyl)-3-(phenylsulfanylmethyl)-1,2-oxazole-4,5-dicarboxamide.

Molecular Properties

Compound Name5-N-benzyl-4-N-(cyclopropylmethyl)-3-(phenylsulfanylmethyl)-1,2-oxazole-4,5-dicarboxamide
PubChem CID16745504
Molecular FormulaC23H23N3O3S
Molecular Weight421.52 g/mol
Exact Mass421.15
IUPAC Name5-N-benzyl-4-N-(cyclopropylmethyl)-3-(phenylsulfanylmethyl)-1,2-oxazole-4,5-dicarboxamide
SMILESO=C(NCc1ccccc1)c1onc(CSc2ccccc2)c1C(=O)NCC1CC1
InChIInChI=1S/C23H23N3O3S/c27-22(24-14-17-11-12-17)20-19(15-30-18-9-5-2-6-10-18)26-29-21(20)23(28)25-13-16-7-3-1-4-8-16/h1-10,17H,11-15H2,(H,24,27)(H,25,28)
InChIKeyBEMFOVSLUQIMMU-UHFFFAOYSA-N
XLogP4.04
TPSA84.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.52
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-N-benzyl-4-N-(cyclopropylmethyl)-3-(phenylsulfanylmethyl)-1,2-oxazole-4,5-dicarboxamide?
The IUPAC name of 5-N-benzyl-4-N-(cyclopropylmethyl)-3-(phenylsulfanylmethyl)-1,2-oxazole-4,5-dicarboxamide (CID 16745504) is 5-N-benzyl-4-N-(cyclopropylmethyl)-3-(phenylsulfanylmethyl)-1,2-oxazole-4,5-dicarboxamide.
What is the SMILES notation for 5-N-benzyl-4-N-(cyclopropylmethyl)-3-(phenylsulfanylmethyl)-1,2-oxazole-4,5-dicarboxamide?
The canonical SMILES for 5-N-benzyl-4-N-(cyclopropylmethyl)-3-(phenylsulfanylmethyl)-1,2-oxazole-4,5-dicarboxamide is O=C(NCc1ccccc1)c1onc(CSc2ccccc2)c1C(=O)NCC1CC1.
What is the InChIKey of 5-N-benzyl-4-N-(cyclopropylmethyl)-3-(phenylsulfanylmethyl)-1,2-oxazole-4,5-dicarboxamide?
The InChIKey is BEMFOVSLUQIMMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O3S/c27-22(24-14-17-11-12-17)20-19(15-30-18-9-5-2-6-10-18)26-29-21(20)23(28)25-13-16-7-3-1-4-8-16/h1-10,17H,11-15H2,(H,24,27)(H,25,28).
What are the key properties of 5-N-benzyl-4-N-(cyclopropylmethyl)-3-(phenylsulfanylmethyl)-1,2-oxazole-4,5-dicarboxamide?
5-N-benzyl-4-N-(cyclopropylmethyl)-3-(phenylsulfanylmethyl)-1,2-oxazole-4,5-dicarboxamide has a molecular weight of 421.52 g/mol, XLogP of 4.04, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-benzyl-4-N-(cyclopropylmethyl)-3-(phenylsulfanylmethyl)-1,2-oxazole-4,5-dicarboxamide is sourced from PubChem (CID 16745504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).