5-(1,3-benzothiazol-2-yl)-2-[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-4-one

C26H35N9OS — CID 134612208

About 5-(1,3-benzothiazol-2-yl)-2-[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-4-one

5-(1,3-benzothiazol-2-yl)-2-[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-4-one (PubChem CID 134612208) has the molecular formula C26H35N9OS and a molecular weight of 521.70 g/mol. Its IUPAC name is 5-(1,3-benzothiazol-2-yl)-2-[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-4-one.

Molecular Properties

• Compound Name: 5-(1,3-benzothiazol-2-yl)-2-[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-4-one
• PubChem CID: 134612208
• Molecular Formula: C26H35N9OS
• Molecular Weight: 521.70 g/mol
• Exact Mass: 521.27
• IUPAC Name: 5-(1,3-benzothiazol-2-yl)-2-[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-4-one
• SMILES: Cc1cnc(C)c(N2CCN(C3NC(=O)C(c4nc5ccccc5s4)C(N[C@@H]4CCCNC4)N3)CC2)n1
• InChI: InChI=1S/C26H35N9OS/c1-16-14-28-17(2)23(29-16)34-10-12-35(13-11-34)26-32-22(30-18-6-5-9-27-15-18)21(24(36)33-26)25-31-19-7-3-4-8-20(19)37-25/h3-4,7-8,14,18,21-22,26-27,30,32H,5-6,9-13,15H2,1-2H3,(H,33,36)/t18-,21?,22?,26?/m1/s1
• InChIKey: QZQAJBYICORRIX-FMWKYMSZSA-N
• XLogP: 1.28
• TPSA: 110.34 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.70
LogP ≤ 5	1.28
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzothiazol-2-yl)-2-[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-4-one?

The IUPAC name of 5-(1,3-benzothiazol-2-yl)-2-[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-4-one (CID 134612208) is 5-(1,3-benzothiazol-2-yl)-2-[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-4-one.

What is the SMILES notation for 5-(1,3-benzothiazol-2-yl)-2-[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-4-one?

The canonical SMILES for 5-(1,3-benzothiazol-2-yl)-2-[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-4-one is Cc1cnc(C)c(N2CCN(C3NC(=O)C(c4nc5ccccc5s4)C(N[C@@H]4CCCNC4)N3)CC2)n1.

What is the InChIKey of 5-(1,3-benzothiazol-2-yl)-2-[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-4-one?

The InChIKey is QZQAJBYICORRIX-FMWKYMSZSA-N. The full InChI is InChI=1S/C26H35N9OS/c1-16-14-28-17(2)23(29-16)34-10-12-35(13-11-34)26-32-22(30-18-6-5-9-27-15-18)21(24(36)33-26)25-31-19-7-3-4-8-20(19)37-25/h3-4,7-8,14,18,21-22,26-27,30,32H,5-6,9-13,15H2,1-2H3,(H,33,36)/t18-,21?,22?,26?/m1/s1.

What are the key properties of 5-(1,3-benzothiazol-2-yl)-2-[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-4-one?

5-(1,3-benzothiazol-2-yl)-2-[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-4-one has a molecular weight of 521.70 g/mol, XLogP of 1.28, 5 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(1,3-benzothiazol-2-yl)-2-[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-4-one is sourced from PubChem (CID 134612208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).