N-[(4-tert-butylphenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-5-phenyl-2,3-dihydro-1,4-oxathiine-6-carboxamide

C26H31NO4S2 — CID 42651857

About N-[(4-tert-butylphenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-5-phenyl-2,3-dihydro-1,4-oxathiine-6-carboxamide

N-[(4-tert-butylphenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-5-phenyl-2,3-dihydro-1,4-oxathiine-6-carboxamide (PubChem CID 42651857) has the molecular formula C26H31NO4S2 and a molecular weight of 485.67 g/mol. Its IUPAC name is N-[(4-tert-butylphenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-5-phenyl-2,3-dihydro-1,4-oxathiine-6-carboxamide.

Molecular Properties

• Compound Name: N-[(4-tert-butylphenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-5-phenyl-2,3-dihydro-1,4-oxathiine-6-carboxamide
• PubChem CID: 42651857
• Molecular Formula: C26H31NO4S2
• Molecular Weight: 485.67 g/mol
• Exact Mass: 485.17
• IUPAC Name: N-[(4-tert-butylphenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-5-phenyl-2,3-dihydro-1,4-oxathiine-6-carboxamide
• SMILES: CC(C)(C)c1ccc(CN(C(=O)C2=C(c3ccccc3)SCCO2)C2CCS(=O)(=O)C2)cc1
• InChI: InChI=1S/C26H31NO4S2/c1-26(2,3)21-11-9-19(10-12-21)17-27(22-13-16-33(29,30)18-22)25(28)23-24(32-15-14-31-23)20-7-5-4-6-8-20/h4-12,22H,13-18H2,1-3H3
• InChIKey: ZAIYBZWYRVQOKA-UHFFFAOYSA-N
• XLogP: 4.63
• TPSA: 63.68 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.67
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(4-tert-butylphenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-5-phenyl-2,3-dihydro-1,4-oxathiine-6-carboxamide?

The IUPAC name of N-[(4-tert-butylphenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-5-phenyl-2,3-dihydro-1,4-oxathiine-6-carboxamide (CID 42651857) is N-[(4-tert-butylphenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-5-phenyl-2,3-dihydro-1,4-oxathiine-6-carboxamide.

What is the SMILES notation for N-[(4-tert-butylphenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-5-phenyl-2,3-dihydro-1,4-oxathiine-6-carboxamide?

The canonical SMILES for N-[(4-tert-butylphenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-5-phenyl-2,3-dihydro-1,4-oxathiine-6-carboxamide is CC(C)(C)c1ccc(CN(C(=O)C2=C(c3ccccc3)SCCO2)C2CCS(=O)(=O)C2)cc1.

What is the InChIKey of N-[(4-tert-butylphenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-5-phenyl-2,3-dihydro-1,4-oxathiine-6-carboxamide?

The InChIKey is ZAIYBZWYRVQOKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31NO4S2/c1-26(2,3)21-11-9-19(10-12-21)17-27(22-13-16-33(29,30)18-22)25(28)23-24(32-15-14-31-23)20-7-5-4-6-8-20/h4-12,22H,13-18H2,1-3H3.

What are the key properties of N-[(4-tert-butylphenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-5-phenyl-2,3-dihydro-1,4-oxathiine-6-carboxamide?

N-[(4-tert-butylphenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-5-phenyl-2,3-dihydro-1,4-oxathiine-6-carboxamide has a molecular weight of 485.67 g/mol, XLogP of 4.63, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-tert-butylphenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-5-phenyl-2,3-dihydro-1,4-oxathiine-6-carboxamide is sourced from PubChem (CID 42651857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).