N-[3-(4-amino-6-methyl-1,3,5-triazin-2-yl)-5-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-pyridinyl]-1,3-benzothiazol-5-amine

C22H25N9O2S2 — CID 59548398

About N-[3-(4-amino-6-methyl-1,3,5-triazin-2-yl)-5-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-pyridinyl]-1,3-benzothiazol-5-amine

N-[3-(4-amino-6-methyl-1,3,5-triazin-2-yl)-5-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-pyridinyl]-1,3-benzothiazol-5-amine (PubChem CID 59548398) has the molecular formula C22H25N9O2S2 and a molecular weight of 511.64 g/mol. Its IUPAC name is N-[3-(4-amino-6-methyl-1,3,5-triazin-2-yl)-5-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-pyridinyl]-1,3-benzothiazol-5-amine.

Molecular Properties

• Compound Name: N-[3-(4-amino-6-methyl-1,3,5-triazin-2-yl)-5-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-pyridinyl]-1,3-benzothiazol-5-amine
• PubChem CID: 59548398
• Molecular Formula: C22H25N9O2S2
• Molecular Weight: 511.64 g/mol
• Exact Mass: 511.16
• IUPAC Name: N-[3-(4-amino-6-methyl-1,3,5-triazin-2-yl)-5-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-pyridinyl]-1,3-benzothiazol-5-amine
• SMILES: Cc1nc(N)nc(-c2cc(CN3CCN(S(C)(=O)=O)CC3)cnc2Nc2ccc3scnc3c2)n1
• InChI: InChI=1S/C22H25N9O2S2/c1-14-26-21(29-22(23)27-14)17-9-15(12-30-5-7-31(8-6-30)35(2,32)33)11-24-20(17)28-16-3-4-19-18(10-16)25-13-34-19/h3-4,9-11,13H,5-8,12H2,1-2H3,(H,24,28)(H2,23,26,27,29)
• InChIKey: CLAIFHXFEFSIMY-UHFFFAOYSA-N
• XLogP: 2.25
• TPSA: 143.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.64
LogP ≤ 5	2.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-amino-6-methyl-1,3,5-triazin-2-yl)-5-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-pyridinyl]-1,3-benzothiazol-5-amine?

The IUPAC name of N-[3-(4-amino-6-methyl-1,3,5-triazin-2-yl)-5-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-pyridinyl]-1,3-benzothiazol-5-amine (CID 59548398) is N-[3-(4-amino-6-methyl-1,3,5-triazin-2-yl)-5-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-pyridinyl]-1,3-benzothiazol-5-amine.

What is the SMILES notation for N-[3-(4-amino-6-methyl-1,3,5-triazin-2-yl)-5-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-pyridinyl]-1,3-benzothiazol-5-amine?

The canonical SMILES for N-[3-(4-amino-6-methyl-1,3,5-triazin-2-yl)-5-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-pyridinyl]-1,3-benzothiazol-5-amine is Cc1nc(N)nc(-c2cc(CN3CCN(S(C)(=O)=O)CC3)cnc2Nc2ccc3scnc3c2)n1.

What is the InChIKey of N-[3-(4-amino-6-methyl-1,3,5-triazin-2-yl)-5-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-pyridinyl]-1,3-benzothiazol-5-amine?

The InChIKey is CLAIFHXFEFSIMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N9O2S2/c1-14-26-21(29-22(23)27-14)17-9-15(12-30-5-7-31(8-6-30)35(2,32)33)11-24-20(17)28-16-3-4-19-18(10-16)25-13-34-19/h3-4,9-11,13H,5-8,12H2,1-2H3,(H,24,28)(H2,23,26,27,29).

What are the key properties of N-[3-(4-amino-6-methyl-1,3,5-triazin-2-yl)-5-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-pyridinyl]-1,3-benzothiazol-5-amine?

N-[3-(4-amino-6-methyl-1,3,5-triazin-2-yl)-5-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-pyridinyl]-1,3-benzothiazol-5-amine has a molecular weight of 511.64 g/mol, XLogP of 2.25, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(4-amino-6-methyl-1,3,5-triazin-2-yl)-5-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-pyridinyl]-1,3-benzothiazol-5-amine is sourced from PubChem (CID 59548398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).