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

C22H22N2O3S — CID 42788283

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

N-(3-phenylpropyl)-N-(1,3-thiazol-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 42788283) has the molecular formula C22H22N2O3S and a molecular weight of 394.50 g/mol. Its IUPAC name is N-(3-phenylpropyl)-N-(1,3-thiazol-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

• Compound Name: N-(3-phenylpropyl)-N-(1,3-thiazol-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
• PubChem CID: 42788283
• Molecular Formula: C22H22N2O3S
• Molecular Weight: 394.50 g/mol
• Exact Mass: 394.14
• IUPAC Name: N-(3-phenylpropyl)-N-(1,3-thiazol-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
• SMILES: O=C(C1COc2ccccc2O1)N(CCCc1ccccc1)Cc1nccs1
• InChI: InChI=1S/C22H22N2O3S/c25-22(20-16-26-18-10-4-5-11-19(18)27-20)24(15-21-23-12-14-28-21)13-6-9-17-7-2-1-3-8-17/h1-5,7-8,10-12,14,20H,6,9,13,15-16H2
• InChIKey: SULPZUHVASDCSO-UHFFFAOYSA-N
• XLogP: 3.94
• TPSA: 51.66 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	394.50
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-(3-phenylpropyl)-N-(1,3-thiazol-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 42788283) is N-(3-phenylpropyl)-N-(1,3-thiazol-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

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

The canonical SMILES for N-(3-phenylpropyl)-N-(1,3-thiazol-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide is O=C(C1COc2ccccc2O1)N(CCCc1ccccc1)Cc1nccs1.

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

The InChIKey is SULPZUHVASDCSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O3S/c25-22(20-16-26-18-10-4-5-11-19(18)27-20)24(15-21-23-12-14-28-21)13-6-9-17-7-2-1-3-8-17/h1-5,7-8,10-12,14,20H,6,9,13,15-16H2.

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

N-(3-phenylpropyl)-N-(1,3-thiazol-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 394.50 g/mol, XLogP of 3.94, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-phenylpropyl)-N-(1,3-thiazol-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 42788283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).