N-(4-phenylphenyl)-N-(1,3-thiazol-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C25H20N2O3S — CID 42788285

About N-(4-phenylphenyl)-N-(1,3-thiazol-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide

N-(4-phenylphenyl)-N-(1,3-thiazol-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 42788285) has the molecular formula C25H20N2O3S and a molecular weight of 428.51 g/mol. Its IUPAC name is N-(4-phenylphenyl)-N-(1,3-thiazol-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

• Compound Name: N-(4-phenylphenyl)-N-(1,3-thiazol-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
• PubChem CID: 42788285
• Molecular Formula: C25H20N2O3S
• Molecular Weight: 428.51 g/mol
• Exact Mass: 428.12
• IUPAC Name: N-(4-phenylphenyl)-N-(1,3-thiazol-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
• SMILES: O=C(C1COc2ccccc2O1)N(Cc1nccs1)c1ccc(-c2ccccc2)cc1
• InChI: InChI=1S/C25H20N2O3S/c28-25(23-17-29-21-8-4-5-9-22(21)30-23)27(16-24-26-14-15-31-24)20-12-10-19(11-13-20)18-6-2-1-3-7-18/h1-15,23H,16-17H2
• InChIKey: ALZWINFEKSZNSN-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 51.66 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	428.51
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-(4-phenylphenyl)-N-(1,3-thiazol-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

The IUPAC name of N-(4-phenylphenyl)-N-(1,3-thiazol-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 42788285) is N-(4-phenylphenyl)-N-(1,3-thiazol-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

What is the SMILES notation for N-(4-phenylphenyl)-N-(1,3-thiazol-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

The canonical SMILES for N-(4-phenylphenyl)-N-(1,3-thiazol-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide is O=C(C1COc2ccccc2O1)N(Cc1nccs1)c1ccc(-c2ccccc2)cc1.

What is the InChIKey of N-(4-phenylphenyl)-N-(1,3-thiazol-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

The InChIKey is ALZWINFEKSZNSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N2O3S/c28-25(23-17-29-21-8-4-5-9-22(21)30-23)27(16-24-26-14-15-31-24)20-12-10-19(11-13-20)18-6-2-1-3-7-18/h1-15,23H,16-17H2.

What are the key properties of N-(4-phenylphenyl)-N-(1,3-thiazol-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

N-(4-phenylphenyl)-N-(1,3-thiazol-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 428.51 g/mol, XLogP of 5.18, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-phenylphenyl)-N-(1,3-thiazol-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 42788285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).