N-[(3-chlorophenyl)methyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(1,1-dioxothiolan-3-yl)-1,2-oxazole-3-carboxamide

C23H21ClN2O6S — CID 17011856

About N-[(3-chlorophenyl)methyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(1,1-dioxothiolan-3-yl)-1,2-oxazole-3-carboxamide

N-[(3-chlorophenyl)methyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(1,1-dioxothiolan-3-yl)-1,2-oxazole-3-carboxamide (PubChem CID 17011856) has the molecular formula C23H21ClN2O6S and a molecular weight of 488.95 g/mol. Its IUPAC name is N-[(3-chlorophenyl)methyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(1,1-dioxothiolan-3-yl)-1,2-oxazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[(3-chlorophenyl)methyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(1,1-dioxothiolan-3-yl)-1,2-oxazole-3-carboxamide
• PubChem CID: 17011856
• Molecular Formula: C23H21ClN2O6S
• Molecular Weight: 488.95 g/mol
• Exact Mass: 488.08
• IUPAC Name: N-[(3-chlorophenyl)methyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(1,1-dioxothiolan-3-yl)-1,2-oxazole-3-carboxamide
• SMILES: O=C(c1cc(-c2ccc3c(c2)OCCO3)on1)N(Cc1cccc(Cl)c1)C1CCS(=O)(=O)C1
• InChI: InChI=1S/C23H21ClN2O6S/c24-17-3-1-2-15(10-17)13-26(18-6-9-33(28,29)14-18)23(27)19-12-21(32-25-19)16-4-5-20-22(11-16)31-8-7-30-20/h1-5,10-12,18H,6-9,13-14H2
• InChIKey: WWBUKOQKNWCWGH-UHFFFAOYSA-N
• XLogP: 3.60
• TPSA: 98.94 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.95
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(3-chlorophenyl)methyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(1,1-dioxothiolan-3-yl)-1,2-oxazole-3-carboxamide?

The IUPAC name of N-[(3-chlorophenyl)methyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(1,1-dioxothiolan-3-yl)-1,2-oxazole-3-carboxamide (CID 17011856) is N-[(3-chlorophenyl)methyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(1,1-dioxothiolan-3-yl)-1,2-oxazole-3-carboxamide.

What is the SMILES notation for N-[(3-chlorophenyl)methyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(1,1-dioxothiolan-3-yl)-1,2-oxazole-3-carboxamide?

The canonical SMILES for N-[(3-chlorophenyl)methyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(1,1-dioxothiolan-3-yl)-1,2-oxazole-3-carboxamide is O=C(c1cc(-c2ccc3c(c2)OCCO3)on1)N(Cc1cccc(Cl)c1)C1CCS(=O)(=O)C1.

What is the InChIKey of N-[(3-chlorophenyl)methyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(1,1-dioxothiolan-3-yl)-1,2-oxazole-3-carboxamide?

The InChIKey is WWBUKOQKNWCWGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN2O6S/c24-17-3-1-2-15(10-17)13-26(18-6-9-33(28,29)14-18)23(27)19-12-21(32-25-19)16-4-5-20-22(11-16)31-8-7-30-20/h1-5,10-12,18H,6-9,13-14H2.

What are the key properties of N-[(3-chlorophenyl)methyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(1,1-dioxothiolan-3-yl)-1,2-oxazole-3-carboxamide?

N-[(3-chlorophenyl)methyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(1,1-dioxothiolan-3-yl)-1,2-oxazole-3-carboxamide has a molecular weight of 488.95 g/mol, XLogP of 3.60, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3-chlorophenyl)methyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(1,1-dioxothiolan-3-yl)-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 17011856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).