5-(7-chloro-1,3-benzothiazol-2-yl)-2-morpholin-4-yl-4-[(3R)-piperidin-3-yl]imino-1H-pyrimidin-6-one

C20H23ClN6O2S — CID 137279274

About 5-(7-chloro-1,3-benzothiazol-2-yl)-2-morpholin-4-yl-4-[(3R)-piperidin-3-yl]imino-1H-pyrimidin-6-one

5-(7-chloro-1,3-benzothiazol-2-yl)-2-morpholin-4-yl-4-[(3R)-piperidin-3-yl]imino-1H-pyrimidin-6-one (PubChem CID 137279274) has the molecular formula C20H23ClN6O2S and a molecular weight of 446.96 g/mol. Its IUPAC name is 5-(7-chloro-1,3-benzothiazol-2-yl)-2-morpholin-4-yl-4-[(3R)-piperidin-3-yl]imino-1H-pyrimidin-6-one.

Molecular Properties

• Compound Name: 5-(7-chloro-1,3-benzothiazol-2-yl)-2-morpholin-4-yl-4-[(3R)-piperidin-3-yl]imino-1H-pyrimidin-6-one
• PubChem CID: 137279274
• Molecular Formula: C20H23ClN6O2S
• Molecular Weight: 446.96 g/mol
• Exact Mass: 446.13
• IUPAC Name: 5-(7-chloro-1,3-benzothiazol-2-yl)-2-morpholin-4-yl-4-[(3R)-piperidin-3-yl]imino-1H-pyrimidin-6-one
• SMILES: O=C1NC(N2CCOCC2)=N/C(=N\[C@@H]2CCCNC2)C1c1nc2cccc(Cl)c2s1
• InChI: InChI=1S/C20H23ClN6O2S/c21-13-4-1-5-14-16(13)30-19(24-14)15-17(23-12-3-2-6-22-11-12)25-20(26-18(15)28)27-7-9-29-10-8-27/h1,4-5,12,15,22H,2-3,6-11H2,(H,23,25,26,28)/t12-,15?/m1/s1
• InChIKey: MVHYCQIFKSCMRS-KEKZHRQWSA-N
• XLogP: 2.00
• TPSA: 91.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.96
LogP ≤ 5	2.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(7-chloro-1,3-benzothiazol-2-yl)-2-morpholin-4-yl-4-[(3R)-piperidin-3-yl]imino-1H-pyrimidin-6-one?

The IUPAC name of 5-(7-chloro-1,3-benzothiazol-2-yl)-2-morpholin-4-yl-4-[(3R)-piperidin-3-yl]imino-1H-pyrimidin-6-one (CID 137279274) is 5-(7-chloro-1,3-benzothiazol-2-yl)-2-morpholin-4-yl-4-[(3R)-piperidin-3-yl]imino-1H-pyrimidin-6-one.

What is the SMILES notation for 5-(7-chloro-1,3-benzothiazol-2-yl)-2-morpholin-4-yl-4-[(3R)-piperidin-3-yl]imino-1H-pyrimidin-6-one?

The canonical SMILES for 5-(7-chloro-1,3-benzothiazol-2-yl)-2-morpholin-4-yl-4-[(3R)-piperidin-3-yl]imino-1H-pyrimidin-6-one is O=C1NC(N2CCOCC2)=N/C(=N\[C@@H]2CCCNC2)C1c1nc2cccc(Cl)c2s1.

What is the InChIKey of 5-(7-chloro-1,3-benzothiazol-2-yl)-2-morpholin-4-yl-4-[(3R)-piperidin-3-yl]imino-1H-pyrimidin-6-one?

The InChIKey is MVHYCQIFKSCMRS-KEKZHRQWSA-N. The full InChI is InChI=1S/C20H23ClN6O2S/c21-13-4-1-5-14-16(13)30-19(24-14)15-17(23-12-3-2-6-22-11-12)25-20(26-18(15)28)27-7-9-29-10-8-27/h1,4-5,12,15,22H,2-3,6-11H2,(H,23,25,26,28)/t12-,15?/m1/s1.

What are the key properties of 5-(7-chloro-1,3-benzothiazol-2-yl)-2-morpholin-4-yl-4-[(3R)-piperidin-3-yl]imino-1H-pyrimidin-6-one?

5-(7-chloro-1,3-benzothiazol-2-yl)-2-morpholin-4-yl-4-[(3R)-piperidin-3-yl]imino-1H-pyrimidin-6-one has a molecular weight of 446.96 g/mol, XLogP of 2.00, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(7-chloro-1,3-benzothiazol-2-yl)-2-morpholin-4-yl-4-[(3R)-piperidin-3-yl]imino-1H-pyrimidin-6-one is sourced from PubChem (CID 137279274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).