N-[4-[2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]-2-oxoethyl]-1,3-thiazol-2-yl]furan-2-carboxamide

C20H19N3O5S — CID 42918160

About N-[4-[2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]-2-oxoethyl]-1,3-thiazol-2-yl]furan-2-carboxamide

N-[4-[2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]-2-oxoethyl]-1,3-thiazol-2-yl]furan-2-carboxamide (PubChem CID 42918160) has the molecular formula C20H19N3O5S and a molecular weight of 413.46 g/mol. Its IUPAC name is N-[4-[2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]-2-oxoethyl]-1,3-thiazol-2-yl]furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-[2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]-2-oxoethyl]-1,3-thiazol-2-yl]furan-2-carboxamide
• PubChem CID: 42918160
• Molecular Formula: C20H19N3O5S
• Molecular Weight: 413.46 g/mol
• Exact Mass: 413.10
• IUPAC Name: N-[4-[2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]-2-oxoethyl]-1,3-thiazol-2-yl]furan-2-carboxamide
• SMILES: CN(CC1COc2ccccc2O1)C(=O)Cc1csc(NC(=O)c2ccco2)n1
• InChI: InChI=1S/C20H19N3O5S/c1-23(10-14-11-27-15-5-2-3-6-16(15)28-14)18(24)9-13-12-29-20(21-13)22-19(25)17-7-4-8-26-17/h2-8,12,14H,9-11H2,1H3,(H,21,22,25)
• InChIKey: AWQCUQSUMXNQQR-UHFFFAOYSA-N
• XLogP: 2.83
• TPSA: 93.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	413.46
LogP ≤ 5	2.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]-2-oxoethyl]-1,3-thiazol-2-yl]furan-2-carboxamide?

The IUPAC name of N-[4-[2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]-2-oxoethyl]-1,3-thiazol-2-yl]furan-2-carboxamide (CID 42918160) is N-[4-[2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]-2-oxoethyl]-1,3-thiazol-2-yl]furan-2-carboxamide.

What is the SMILES notation for N-[4-[2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]-2-oxoethyl]-1,3-thiazol-2-yl]furan-2-carboxamide?

The canonical SMILES for N-[4-[2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]-2-oxoethyl]-1,3-thiazol-2-yl]furan-2-carboxamide is CN(CC1COc2ccccc2O1)C(=O)Cc1csc(NC(=O)c2ccco2)n1.

What is the InChIKey of N-[4-[2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]-2-oxoethyl]-1,3-thiazol-2-yl]furan-2-carboxamide?

The InChIKey is AWQCUQSUMXNQQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O5S/c1-23(10-14-11-27-15-5-2-3-6-16(15)28-14)18(24)9-13-12-29-20(21-13)22-19(25)17-7-4-8-26-17/h2-8,12,14H,9-11H2,1H3,(H,21,22,25).

What are the key properties of N-[4-[2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]-2-oxoethyl]-1,3-thiazol-2-yl]furan-2-carboxamide?

N-[4-[2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]-2-oxoethyl]-1,3-thiazol-2-yl]furan-2-carboxamide has a molecular weight of 413.46 g/mol, XLogP of 2.83, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]-2-oxoethyl]-1,3-thiazol-2-yl]furan-2-carboxamide is sourced from PubChem (CID 42918160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).