N-[(2-methylpyrimidin-4-yl)methyl]-2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazole-5-carboxamide

C25H22N4O3S — CID 91754754

About N-[(2-methylpyrimidin-4-yl)methyl]-2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazole-5-carboxamide

N-[(2-methylpyrimidin-4-yl)methyl]-2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazole-5-carboxamide (PubChem CID 91754754) has the molecular formula C25H22N4O3S and a molecular weight of 458.54 g/mol. Its IUPAC name is N-[(2-methylpyrimidin-4-yl)methyl]-2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[(2-methylpyrimidin-4-yl)methyl]-2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazole-5-carboxamide
• PubChem CID: 91754754
• Molecular Formula: C25H22N4O3S
• Molecular Weight: 458.54 g/mol
• Exact Mass: 458.14
• IUPAC Name: N-[(2-methylpyrimidin-4-yl)methyl]-2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazole-5-carboxamide
• SMILES: Cc1nccc(CNC(=O)c2cnc(Oc3ccc4c(c3)CCC(c3ccccc3)O4)s2)n1
• InChI: InChI=1S/C25H22N4O3S/c1-16-26-12-11-19(29-16)14-27-24(30)23-15-28-25(33-23)31-20-8-10-22-18(13-20)7-9-21(32-22)17-5-3-2-4-6-17/h2-6,8,10-13,15,21H,7,9,14H2,1H3,(H,27,30)
• InChIKey: XQSZZUYXWAODDO-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 86.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.54
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(2-methylpyrimidin-4-yl)methyl]-2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazole-5-carboxamide?

The IUPAC name of N-[(2-methylpyrimidin-4-yl)methyl]-2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazole-5-carboxamide (CID 91754754) is N-[(2-methylpyrimidin-4-yl)methyl]-2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazole-5-carboxamide.

What is the SMILES notation for N-[(2-methylpyrimidin-4-yl)methyl]-2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazole-5-carboxamide?

The canonical SMILES for N-[(2-methylpyrimidin-4-yl)methyl]-2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazole-5-carboxamide is Cc1nccc(CNC(=O)c2cnc(Oc3ccc4c(c3)CCC(c3ccccc3)O4)s2)n1.

What is the InChIKey of N-[(2-methylpyrimidin-4-yl)methyl]-2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazole-5-carboxamide?

The InChIKey is XQSZZUYXWAODDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O3S/c1-16-26-12-11-19(29-16)14-27-24(30)23-15-28-25(33-23)31-20-8-10-22-18(13-20)7-9-21(32-22)17-5-3-2-4-6-17/h2-6,8,10-13,15,21H,7,9,14H2,1H3,(H,27,30).

What are the key properties of N-[(2-methylpyrimidin-4-yl)methyl]-2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazole-5-carboxamide?

N-[(2-methylpyrimidin-4-yl)methyl]-2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazole-5-carboxamide has a molecular weight of 458.54 g/mol, XLogP of 5.03, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2-methylpyrimidin-4-yl)methyl]-2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 91754754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).