N-[4-[(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)amino]phenyl]-1,3-benzothiazole-6-carboxamide

C24H24N6OS — CID 122295849

About N-[4-[(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)amino]phenyl]-1,3-benzothiazole-6-carboxamide

N-[4-[(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)amino]phenyl]-1,3-benzothiazole-6-carboxamide (PubChem CID 122295849) has the molecular formula C24H24N6OS and a molecular weight of 444.56 g/mol. Its IUPAC name is N-[4-[(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)amino]phenyl]-1,3-benzothiazole-6-carboxamide.

Molecular Properties

• Compound Name: N-[4-[(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)amino]phenyl]-1,3-benzothiazole-6-carboxamide
• PubChem CID: 122295849
• Molecular Formula: C24H24N6OS
• Molecular Weight: 444.56 g/mol
• Exact Mass: 444.17
• IUPAC Name: N-[4-[(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)amino]phenyl]-1,3-benzothiazole-6-carboxamide
• SMILES: Cc1cc(Nc2ccc(NC(=O)c3ccc4ncsc4c3)cc2)nc(N2CCCCC2)n1
• InChI: InChI=1S/C24H24N6OS/c1-16-13-22(29-24(26-16)30-11-3-2-4-12-30)27-18-6-8-19(9-7-18)28-23(31)17-5-10-20-21(14-17)32-15-25-20/h5-10,13-15H,2-4,11-12H2,1H3,(H,28,31)(H,26,27,29)
• InChIKey: CMVWQNLJEKQBCM-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 83.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.56
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[4-[(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)amino]phenyl]-1,3-benzothiazole-6-carboxamide?

The IUPAC name of N-[4-[(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)amino]phenyl]-1,3-benzothiazole-6-carboxamide (CID 122295849) is N-[4-[(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)amino]phenyl]-1,3-benzothiazole-6-carboxamide.

What is the SMILES notation for N-[4-[(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)amino]phenyl]-1,3-benzothiazole-6-carboxamide?

The canonical SMILES for N-[4-[(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)amino]phenyl]-1,3-benzothiazole-6-carboxamide is Cc1cc(Nc2ccc(NC(=O)c3ccc4ncsc4c3)cc2)nc(N2CCCCC2)n1.

What is the InChIKey of N-[4-[(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)amino]phenyl]-1,3-benzothiazole-6-carboxamide?

The InChIKey is CMVWQNLJEKQBCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N6OS/c1-16-13-22(29-24(26-16)30-11-3-2-4-12-30)27-18-6-8-19(9-7-18)28-23(31)17-5-10-20-21(14-17)32-15-25-20/h5-10,13-15H,2-4,11-12H2,1H3,(H,28,31)(H,26,27,29).

What are the key properties of N-[4-[(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)amino]phenyl]-1,3-benzothiazole-6-carboxamide?

N-[4-[(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)amino]phenyl]-1,3-benzothiazole-6-carboxamide has a molecular weight of 444.56 g/mol, XLogP of 5.38, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)amino]phenyl]-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 122295849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).