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

C24H29N9O2S2 — CID 59548252

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

N-[3-(4-amino-6-methyl-1,3,5-triazin-2-yl)-5-[(1R)-1-[(2S)-2-methyl-4-methylsulfonylpiperazin-1-yl]ethyl]-2-pyridinyl]-1,3-benzothiazol-5-amine (PubChem CID 59548252) has the molecular formula C24H29N9O2S2 and a molecular weight of 539.69 g/mol. Its IUPAC name is N-[3-(4-amino-6-methyl-1,3,5-triazin-2-yl)-5-[(1R)-1-[(2S)-2-methyl-4-methylsulfonylpiperazin-1-yl]ethyl]-2-pyridinyl]-1,3-benzothiazol-5-amine.

Molecular Properties

• Compound Name: N-[3-(4-amino-6-methyl-1,3,5-triazin-2-yl)-5-[(1R)-1-[(2S)-2-methyl-4-methylsulfonylpiperazin-1-yl]ethyl]-2-pyridinyl]-1,3-benzothiazol-5-amine
• PubChem CID: 59548252
• Molecular Formula: C24H29N9O2S2
• Molecular Weight: 539.69 g/mol
• Exact Mass: 539.19
• IUPAC Name: N-[3-(4-amino-6-methyl-1,3,5-triazin-2-yl)-5-[(1R)-1-[(2S)-2-methyl-4-methylsulfonylpiperazin-1-yl]ethyl]-2-pyridinyl]-1,3-benzothiazol-5-amine
• SMILES: Cc1nc(N)nc(-c2cc([C@@H](C)N3CCN(S(C)(=O)=O)C[C@@H]3C)cnc2Nc2ccc3scnc3c2)n1
• InChI: InChI=1S/C24H29N9O2S2/c1-14-12-32(37(4,34)35)7-8-33(14)15(2)17-9-19(23-28-16(3)29-24(25)31-23)22(26-11-17)30-18-5-6-21-20(10-18)27-13-36-21/h5-6,9-11,13-15H,7-8,12H2,1-4H3,(H,26,30)(H2,25,28,29,31)/t14-,15+/m0/s1
• InChIKey: SLFGSBCJSPHJCE-LSDHHAIUSA-N
• XLogP: 3.20
• TPSA: 143.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.69
LogP ≤ 5	3.20
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-[(1R)-1-[(2S)-2-methyl-4-methylsulfonylpiperazin-1-yl]ethyl]-2-pyridinyl]-1,3-benzothiazol-5-amine?

The IUPAC name of N-[3-(4-amino-6-methyl-1,3,5-triazin-2-yl)-5-[(1R)-1-[(2S)-2-methyl-4-methylsulfonylpiperazin-1-yl]ethyl]-2-pyridinyl]-1,3-benzothiazol-5-amine (CID 59548252) is N-[3-(4-amino-6-methyl-1,3,5-triazin-2-yl)-5-[(1R)-1-[(2S)-2-methyl-4-methylsulfonylpiperazin-1-yl]ethyl]-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-[(1R)-1-[(2S)-2-methyl-4-methylsulfonylpiperazin-1-yl]ethyl]-2-pyridinyl]-1,3-benzothiazol-5-amine?

The canonical SMILES for N-[3-(4-amino-6-methyl-1,3,5-triazin-2-yl)-5-[(1R)-1-[(2S)-2-methyl-4-methylsulfonylpiperazin-1-yl]ethyl]-2-pyridinyl]-1,3-benzothiazol-5-amine is Cc1nc(N)nc(-c2cc([C@@H](C)N3CCN(S(C)(=O)=O)C[C@@H]3C)cnc2Nc2ccc3scnc3c2)n1.

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

The InChIKey is SLFGSBCJSPHJCE-LSDHHAIUSA-N. The full InChI is InChI=1S/C24H29N9O2S2/c1-14-12-32(37(4,34)35)7-8-33(14)15(2)17-9-19(23-28-16(3)29-24(25)31-23)22(26-11-17)30-18-5-6-21-20(10-18)27-13-36-21/h5-6,9-11,13-15H,7-8,12H2,1-4H3,(H,26,30)(H2,25,28,29,31)/t14-,15+/m0/s1.

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

N-[3-(4-amino-6-methyl-1,3,5-triazin-2-yl)-5-[(1R)-1-[(2S)-2-methyl-4-methylsulfonylpiperazin-1-yl]ethyl]-2-pyridinyl]-1,3-benzothiazol-5-amine has a molecular weight of 539.69 g/mol, XLogP of 3.20, 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-[(1R)-1-[(2S)-2-methyl-4-methylsulfonylpiperazin-1-yl]ethyl]-2-pyridinyl]-1,3-benzothiazol-5-amine is sourced from PubChem (CID 59548252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).