N-[(3R)-1,1-dioxothiolan-3-yl]-5-(4-ethoxyphenyl)-N-(naphthalen-1-ylmethyl)-1,2-oxazole-3-carboxamide

C27H26N2O5S — CID 35180514

About N-[(3R)-1,1-dioxothiolan-3-yl]-5-(4-ethoxyphenyl)-N-(naphthalen-1-ylmethyl)-1,2-oxazole-3-carboxamide

N-[(3R)-1,1-dioxothiolan-3-yl]-5-(4-ethoxyphenyl)-N-(naphthalen-1-ylmethyl)-1,2-oxazole-3-carboxamide (PubChem CID 35180514) has the molecular formula C27H26N2O5S and a molecular weight of 490.58 g/mol. Its IUPAC name is N-[(3R)-1,1-dioxothiolan-3-yl]-5-(4-ethoxyphenyl)-N-(naphthalen-1-ylmethyl)-1,2-oxazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[(3R)-1,1-dioxothiolan-3-yl]-5-(4-ethoxyphenyl)-N-(naphthalen-1-ylmethyl)-1,2-oxazole-3-carboxamide
• PubChem CID: 35180514
• Molecular Formula: C27H26N2O5S
• Molecular Weight: 490.58 g/mol
• Exact Mass: 490.16
• IUPAC Name: N-[(3R)-1,1-dioxothiolan-3-yl]-5-(4-ethoxyphenyl)-N-(naphthalen-1-ylmethyl)-1,2-oxazole-3-carboxamide
• SMILES: CCOc1ccc(-c2cc(C(=O)N(Cc3cccc4ccccc34)[C@@H]3CCS(=O)(=O)C3)no2)cc1
• InChI: InChI=1S/C27H26N2O5S/c1-2-33-23-12-10-20(11-13-23)26-16-25(28-34-26)27(30)29(22-14-15-35(31,32)18-22)17-21-8-5-7-19-6-3-4-9-24(19)21/h3-13,16,22H,2,14-15,17-18H2,1H3/t22-/m1/s1
• InChIKey: IDHRWKBPNKVIDE-JOCHJYFZSA-N
• XLogP: 4.72
• TPSA: 89.71 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.58
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1,1-dioxothiolan-3-yl]-5-(4-ethoxyphenyl)-N-(naphthalen-1-ylmethyl)-1,2-oxazole-3-carboxamide?

The IUPAC name of N-[(3R)-1,1-dioxothiolan-3-yl]-5-(4-ethoxyphenyl)-N-(naphthalen-1-ylmethyl)-1,2-oxazole-3-carboxamide (CID 35180514) is N-[(3R)-1,1-dioxothiolan-3-yl]-5-(4-ethoxyphenyl)-N-(naphthalen-1-ylmethyl)-1,2-oxazole-3-carboxamide.

What is the SMILES notation for N-[(3R)-1,1-dioxothiolan-3-yl]-5-(4-ethoxyphenyl)-N-(naphthalen-1-ylmethyl)-1,2-oxazole-3-carboxamide?

The canonical SMILES for N-[(3R)-1,1-dioxothiolan-3-yl]-5-(4-ethoxyphenyl)-N-(naphthalen-1-ylmethyl)-1,2-oxazole-3-carboxamide is CCOc1ccc(-c2cc(C(=O)N(Cc3cccc4ccccc34)[C@@H]3CCS(=O)(=O)C3)no2)cc1.

What is the InChIKey of N-[(3R)-1,1-dioxothiolan-3-yl]-5-(4-ethoxyphenyl)-N-(naphthalen-1-ylmethyl)-1,2-oxazole-3-carboxamide?

The InChIKey is IDHRWKBPNKVIDE-JOCHJYFZSA-N. The full InChI is InChI=1S/C27H26N2O5S/c1-2-33-23-12-10-20(11-13-23)26-16-25(28-34-26)27(30)29(22-14-15-35(31,32)18-22)17-21-8-5-7-19-6-3-4-9-24(19)21/h3-13,16,22H,2,14-15,17-18H2,1H3/t22-/m1/s1.

What are the key properties of N-[(3R)-1,1-dioxothiolan-3-yl]-5-(4-ethoxyphenyl)-N-(naphthalen-1-ylmethyl)-1,2-oxazole-3-carboxamide?

N-[(3R)-1,1-dioxothiolan-3-yl]-5-(4-ethoxyphenyl)-N-(naphthalen-1-ylmethyl)-1,2-oxazole-3-carboxamide has a molecular weight of 490.58 g/mol, XLogP of 4.72, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3R)-1,1-dioxothiolan-3-yl]-5-(4-ethoxyphenyl)-N-(naphthalen-1-ylmethyl)-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 35180514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).