5-N-benzyl-4-N-[2-(dimethylamino)ethyl]-3-(phenylsulfanylmethyl)-1,2-oxazole-4,5-dicarboxamide

C23H26N4O3S — CID 16682175

IUPAC5-N-benzyl-4-N-[2-(dimethylamino)ethyl]-3-(phenylsulfanylmethyl)-1,2-oxazole-4,5-dicarboxamide
SMILESCN(C)CCNC(=O)c1c(CSc2ccccc2)noc1C(=O)NCc1ccccc1
InChIInChI=1S/C23H26N4O3S/c1-27(2)14-13-24-22(28)20-19(16-31-18-11-7-4-8-12-18)26-30-21(20)23(29)25-15-17-9-5-3-6-10-17/h3-12H,13-16H2,1-2H3,(H,24,28)(H,25,29)
InChIKeyYZMISGGWDOOHHH-UHFFFAOYSA-N
MW438.55 g/mol
LogP3.19
Rot. Bonds10

About 5-N-benzyl-4-N-[2-(dimethylamino)ethyl]-3-(phenylsulfanylmethyl)-1,2-oxazole-4,5-dicarboxamide

5-N-benzyl-4-N-[2-(dimethylamino)ethyl]-3-(phenylsulfanylmethyl)-1,2-oxazole-4,5-dicarboxamide (PubChem CID 16682175) has the molecular formula C23H26N4O3S and a molecular weight of 438.55 g/mol. Its IUPAC name is 5-N-benzyl-4-N-[2-(dimethylamino)ethyl]-3-(phenylsulfanylmethyl)-1,2-oxazole-4,5-dicarboxamide.

Molecular Properties

Compound Name5-N-benzyl-4-N-[2-(dimethylamino)ethyl]-3-(phenylsulfanylmethyl)-1,2-oxazole-4,5-dicarboxamide
PubChem CID16682175
Molecular FormulaC23H26N4O3S
Molecular Weight438.55 g/mol
Exact Mass438.17
IUPAC Name5-N-benzyl-4-N-[2-(dimethylamino)ethyl]-3-(phenylsulfanylmethyl)-1,2-oxazole-4,5-dicarboxamide
SMILESCN(C)CCNC(=O)c1c(CSc2ccccc2)noc1C(=O)NCc1ccccc1
InChIInChI=1S/C23H26N4O3S/c1-27(2)14-13-24-22(28)20-19(16-31-18-11-7-4-8-12-18)26-30-21(20)23(29)25-15-17-9-5-3-6-10-17/h3-12H,13-16H2,1-2H3,(H,24,28)(H,25,29)
InChIKeyYZMISGGWDOOHHH-UHFFFAOYSA-N
XLogP3.19
TPSA87.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.55
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 5-N-benzyl-4-N-[2-(dimethylamino)ethyl]-3-(phenylsulfanylmethyl)-1,2-oxazole-4,5-dicarboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-N-benzyl-4-N-[2-(dimethylamino)ethyl]-3-(phenylsulfanylmethyl)-1,2-oxazole-4,5-dicarboxamide?
The IUPAC name of 5-N-benzyl-4-N-[2-(dimethylamino)ethyl]-3-(phenylsulfanylmethyl)-1,2-oxazole-4,5-dicarboxamide (CID 16682175) is 5-N-benzyl-4-N-[2-(dimethylamino)ethyl]-3-(phenylsulfanylmethyl)-1,2-oxazole-4,5-dicarboxamide.
What is the SMILES notation for 5-N-benzyl-4-N-[2-(dimethylamino)ethyl]-3-(phenylsulfanylmethyl)-1,2-oxazole-4,5-dicarboxamide?
The canonical SMILES for 5-N-benzyl-4-N-[2-(dimethylamino)ethyl]-3-(phenylsulfanylmethyl)-1,2-oxazole-4,5-dicarboxamide is CN(C)CCNC(=O)c1c(CSc2ccccc2)noc1C(=O)NCc1ccccc1.
What is the InChIKey of 5-N-benzyl-4-N-[2-(dimethylamino)ethyl]-3-(phenylsulfanylmethyl)-1,2-oxazole-4,5-dicarboxamide?
The InChIKey is YZMISGGWDOOHHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O3S/c1-27(2)14-13-24-22(28)20-19(16-31-18-11-7-4-8-12-18)26-30-21(20)23(29)25-15-17-9-5-3-6-10-17/h3-12H,13-16H2,1-2H3,(H,24,28)(H,25,29).
What are the key properties of 5-N-benzyl-4-N-[2-(dimethylamino)ethyl]-3-(phenylsulfanylmethyl)-1,2-oxazole-4,5-dicarboxamide?
5-N-benzyl-4-N-[2-(dimethylamino)ethyl]-3-(phenylsulfanylmethyl)-1,2-oxazole-4,5-dicarboxamide has a molecular weight of 438.55 g/mol, XLogP of 3.19, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-benzyl-4-N-[2-(dimethylamino)ethyl]-3-(phenylsulfanylmethyl)-1,2-oxazole-4,5-dicarboxamide is sourced from PubChem (CID 16682175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).