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

C26H31Cl2N7OS — CID 134612207

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

5-(1,3-benzothiazol-2-yl)-2-[4-(3,4-dichlorophenyl)piperazin-1-yl]-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-4-one (PubChem CID 134612207) has the molecular formula C26H31Cl2N7OS and a molecular weight of 560.56 g/mol. Its IUPAC name is 5-(1,3-benzothiazol-2-yl)-2-[4-(3,4-dichlorophenyl)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-(3,4-dichlorophenyl)piperazin-1-yl]-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-4-one
• PubChem CID: 134612207
• Molecular Formula: C26H31Cl2N7OS
• Molecular Weight: 560.56 g/mol
• Exact Mass: 559.17
• IUPAC Name: 5-(1,3-benzothiazol-2-yl)-2-[4-(3,4-dichlorophenyl)piperazin-1-yl]-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-4-one
• SMILES: O=C1NC(N2CCN(c3ccc(Cl)c(Cl)c3)CC2)NC(N[C@@H]2CCCNC2)C1c1nc2ccccc2s1
• InChI: InChI=1S/C26H31Cl2N7OS/c27-18-8-7-17(14-19(18)28)34-10-12-35(13-11-34)26-32-23(30-16-4-3-9-29-15-16)22(24(36)33-26)25-31-20-5-1-2-6-21(20)37-25/h1-2,5-8,14,16,22-23,26,29-30,32H,3-4,9-13,15H2,(H,33,36)/t16-,22?,23?,26?/m1/s1
• InChIKey: YWQWVGKDSKMTHI-LPURSOQPSA-N
• XLogP: 3.18
• TPSA: 84.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.56
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzothiazol-2-yl)-2-[4-(3,4-dichlorophenyl)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-(3,4-dichlorophenyl)piperazin-1-yl]-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-4-one (CID 134612207) is 5-(1,3-benzothiazol-2-yl)-2-[4-(3,4-dichlorophenyl)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-(3,4-dichlorophenyl)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-(3,4-dichlorophenyl)piperazin-1-yl]-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-4-one is O=C1NC(N2CCN(c3ccc(Cl)c(Cl)c3)CC2)NC(N[C@@H]2CCCNC2)C1c1nc2ccccc2s1.

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

The InChIKey is YWQWVGKDSKMTHI-LPURSOQPSA-N. The full InChI is InChI=1S/C26H31Cl2N7OS/c27-18-8-7-17(14-19(18)28)34-10-12-35(13-11-34)26-32-23(30-16-4-3-9-29-15-16)22(24(36)33-26)25-31-20-5-1-2-6-21(20)37-25/h1-2,5-8,14,16,22-23,26,29-30,32H,3-4,9-13,15H2,(H,33,36)/t16-,22?,23?,26?/m1/s1.

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

5-(1,3-benzothiazol-2-yl)-2-[4-(3,4-dichlorophenyl)piperazin-1-yl]-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-4-one has a molecular weight of 560.56 g/mol, XLogP of 3.18, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(1,3-benzothiazol-2-yl)-2-[4-(3,4-dichlorophenyl)piperazin-1-yl]-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-4-one is sourced from PubChem (CID 134612207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).