N-[5-[(dimethylamino)methyl]-4-pyridin-3-yl-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C20H20N4O3S — CID 162659964

About N-[5-[(dimethylamino)methyl]-4-pyridin-3-yl-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

N-[5-[(dimethylamino)methyl]-4-pyridin-3-yl-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 162659964) has the molecular formula C20H20N4O3S and a molecular weight of 396.47 g/mol. Its IUPAC name is N-[5-[(dimethylamino)methyl]-4-pyridin-3-yl-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

• Compound Name: N-[5-[(dimethylamino)methyl]-4-pyridin-3-yl-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
• PubChem CID: 162659964
• Molecular Formula: C20H20N4O3S
• Molecular Weight: 396.47 g/mol
• Exact Mass: 396.13
• IUPAC Name: N-[5-[(dimethylamino)methyl]-4-pyridin-3-yl-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
• SMILES: CN(C)Cc1sc(NC(=O)C2COc3ccccc3O2)nc1-c1cccnc1
• InChI: InChI=1S/C20H20N4O3S/c1-24(2)11-17-18(13-6-5-9-21-10-13)22-20(28-17)23-19(25)16-12-26-14-7-3-4-8-15(14)27-16/h3-10,16H,11-12H2,1-2H3,(H,22,23,25)
• InChIKey: NOHYUFIAPOQBCI-UHFFFAOYSA-N
• XLogP: 3.05
• TPSA: 76.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	396.47
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[5-[(dimethylamino)methyl]-4-pyridin-3-yl-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

The IUPAC name of N-[5-[(dimethylamino)methyl]-4-pyridin-3-yl-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 162659964) is N-[5-[(dimethylamino)methyl]-4-pyridin-3-yl-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

What is the SMILES notation for N-[5-[(dimethylamino)methyl]-4-pyridin-3-yl-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

The canonical SMILES for N-[5-[(dimethylamino)methyl]-4-pyridin-3-yl-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is CN(C)Cc1sc(NC(=O)C2COc3ccccc3O2)nc1-c1cccnc1.

What is the InChIKey of N-[5-[(dimethylamino)methyl]-4-pyridin-3-yl-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

The InChIKey is NOHYUFIAPOQBCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O3S/c1-24(2)11-17-18(13-6-5-9-21-10-13)22-20(28-17)23-19(25)16-12-26-14-7-3-4-8-15(14)27-16/h3-10,16H,11-12H2,1-2H3,(H,22,23,25).

What are the key properties of N-[5-[(dimethylamino)methyl]-4-pyridin-3-yl-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

N-[5-[(dimethylamino)methyl]-4-pyridin-3-yl-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 396.47 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[(dimethylamino)methyl]-4-pyridin-3-yl-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 162659964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).