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

C25H31ClN8OS — CID 134612235

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

5-(1,3-benzothiazol-2-yl)-2-[4-(6-chloro-2-pyridinyl)piperazin-1-yl]-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-4-one (PubChem CID 134612235) has the molecular formula C25H31ClN8OS and a molecular weight of 527.10 g/mol. Its IUPAC name is 5-(1,3-benzothiazol-2-yl)-2-[4-(6-chloro-2-pyridinyl)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-(6-chloro-2-pyridinyl)piperazin-1-yl]-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-4-one
• PubChem CID: 134612235
• Molecular Formula: C25H31ClN8OS
• Molecular Weight: 527.10 g/mol
• Exact Mass: 526.20
• IUPAC Name: 5-(1,3-benzothiazol-2-yl)-2-[4-(6-chloro-2-pyridinyl)piperazin-1-yl]-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-4-one
• SMILES: O=C1NC(N2CCN(c3cccc(Cl)n3)CC2)NC(N[C@@H]2CCCNC2)C1c1nc2ccccc2s1
• InChI: InChI=1S/C25H31ClN8OS/c26-19-8-3-9-20(30-19)33-11-13-34(14-12-33)25-31-22(28-16-5-4-10-27-15-16)21(23(35)32-25)24-29-17-6-1-2-7-18(17)36-24/h1-3,6-9,16,21-22,25,27-28,31H,4-5,10-15H2,(H,32,35)/t16-,21?,22?,25?/m1/s1
• InChIKey: YGWQTSLOXOYEHV-YTHJVFPMSA-N
• XLogP: 1.92
• TPSA: 97.45 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.10
LogP ≤ 5	1.92
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzothiazol-2-yl)-2-[4-(6-chloro-2-pyridinyl)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-(6-chloro-2-pyridinyl)piperazin-1-yl]-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-4-one (CID 134612235) is 5-(1,3-benzothiazol-2-yl)-2-[4-(6-chloro-2-pyridinyl)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-(6-chloro-2-pyridinyl)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-(6-chloro-2-pyridinyl)piperazin-1-yl]-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-4-one is O=C1NC(N2CCN(c3cccc(Cl)n3)CC2)NC(N[C@@H]2CCCNC2)C1c1nc2ccccc2s1.

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

The InChIKey is YGWQTSLOXOYEHV-YTHJVFPMSA-N. The full InChI is InChI=1S/C25H31ClN8OS/c26-19-8-3-9-20(30-19)33-11-13-34(14-12-33)25-31-22(28-16-5-4-10-27-15-16)21(23(35)32-25)24-29-17-6-1-2-7-18(17)36-24/h1-3,6-9,16,21-22,25,27-28,31H,4-5,10-15H2,(H,32,35)/t16-,21?,22?,25?/m1/s1.

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

5-(1,3-benzothiazol-2-yl)-2-[4-(6-chloro-2-pyridinyl)piperazin-1-yl]-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-4-one has a molecular weight of 527.10 g/mol, XLogP of 1.92, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(1,3-benzothiazol-2-yl)-2-[4-(6-chloro-2-pyridinyl)piperazin-1-yl]-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-4-one is sourced from PubChem (CID 134612235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).