N-[2-methyl-6-(4-methylphenyl)pyrimidin-4-yl]-6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-amine

C26H29N5S — CID 108775604

About N-[2-methyl-6-(4-methylphenyl)pyrimidin-4-yl]-6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-amine

N-[2-methyl-6-(4-methylphenyl)pyrimidin-4-yl]-6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-amine (PubChem CID 108775604) has the molecular formula C26H29N5S and a molecular weight of 443.62 g/mol. Its IUPAC name is N-[2-methyl-6-(4-methylphenyl)pyrimidin-4-yl]-6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-amine.

Molecular Properties

• Compound Name: N-[2-methyl-6-(4-methylphenyl)pyrimidin-4-yl]-6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-amine
• PubChem CID: 108775604
• Molecular Formula: C26H29N5S
• Molecular Weight: 443.62 g/mol
• Exact Mass: 443.21
• IUPAC Name: N-[2-methyl-6-(4-methylphenyl)pyrimidin-4-yl]-6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-amine
• SMILES: Cc1ccc(-c2cc(Nc3nc4ccc(CN5CCC(C)CC5)cc4s3)nc(C)n2)cc1
• InChI: InChI=1S/C26H29N5S/c1-17-4-7-21(8-5-17)23-15-25(28-19(3)27-23)30-26-29-22-9-6-20(14-24(22)32-26)16-31-12-10-18(2)11-13-31/h4-9,14-15,18H,10-13,16H2,1-3H3,(H,27,28,29,30)
• InChIKey: KZTCDVQDIBGGBM-UHFFFAOYSA-N
• XLogP: 6.35
• TPSA: 53.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	443.62
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[2-methyl-6-(4-methylphenyl)pyrimidin-4-yl]-6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-amine?

The IUPAC name of N-[2-methyl-6-(4-methylphenyl)pyrimidin-4-yl]-6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-amine (CID 108775604) is N-[2-methyl-6-(4-methylphenyl)pyrimidin-4-yl]-6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-amine.

What is the SMILES notation for N-[2-methyl-6-(4-methylphenyl)pyrimidin-4-yl]-6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-amine?

The canonical SMILES for N-[2-methyl-6-(4-methylphenyl)pyrimidin-4-yl]-6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-amine is Cc1ccc(-c2cc(Nc3nc4ccc(CN5CCC(C)CC5)cc4s3)nc(C)n2)cc1.

What is the InChIKey of N-[2-methyl-6-(4-methylphenyl)pyrimidin-4-yl]-6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-amine?

The InChIKey is KZTCDVQDIBGGBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5S/c1-17-4-7-21(8-5-17)23-15-25(28-19(3)27-23)30-26-29-22-9-6-20(14-24(22)32-26)16-31-12-10-18(2)11-13-31/h4-9,14-15,18H,10-13,16H2,1-3H3,(H,27,28,29,30).

What are the key properties of N-[2-methyl-6-(4-methylphenyl)pyrimidin-4-yl]-6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-amine?

N-[2-methyl-6-(4-methylphenyl)pyrimidin-4-yl]-6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-amine has a molecular weight of 443.62 g/mol, XLogP of 6.35, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-methyl-6-(4-methylphenyl)pyrimidin-4-yl]-6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 108775604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).