5-[1-[(5-chloro-2,1,3-benzoxadiazol-4-yl)sulfonyl]piperidin-3-yl]-1-(2,2-dimethylpropyl)-3-methylimidazo[4,5-b]pyridin-2-one

C23H27ClN6O4S — CID 71116765

About 5-[1-[(5-chloro-2,1,3-benzoxadiazol-4-yl)sulfonyl]piperidin-3-yl]-1-(2,2-dimethylpropyl)-3-methylimidazo[4,5-b]pyridin-2-one

5-[1-[(5-chloro-2,1,3-benzoxadiazol-4-yl)sulfonyl]piperidin-3-yl]-1-(2,2-dimethylpropyl)-3-methylimidazo[4,5-b]pyridin-2-one (PubChem CID 71116765) has the molecular formula C23H27ClN6O4S and a molecular weight of 519.03 g/mol. Its IUPAC name is 5-[1-[(5-chloro-2,1,3-benzoxadiazol-4-yl)sulfonyl]piperidin-3-yl]-1-(2,2-dimethylpropyl)-3-methylimidazo[4,5-b]pyridin-2-one.

Molecular Properties

• Compound Name: 5-[1-[(5-chloro-2,1,3-benzoxadiazol-4-yl)sulfonyl]piperidin-3-yl]-1-(2,2-dimethylpropyl)-3-methylimidazo[4,5-b]pyridin-2-one
• PubChem CID: 71116765
• Molecular Formula: C23H27ClN6O4S
• Molecular Weight: 519.03 g/mol
• Exact Mass: 518.15
• IUPAC Name: 5-[1-[(5-chloro-2,1,3-benzoxadiazol-4-yl)sulfonyl]piperidin-3-yl]-1-(2,2-dimethylpropyl)-3-methylimidazo[4,5-b]pyridin-2-one
• SMILES: Cn1c(=O)n(CC(C)(C)C)c2ccc(C3CCCN(S(=O)(=O)c4c(Cl)ccc5nonc45)C3)nc21
• InChI: InChI=1S/C23H27ClN6O4S/c1-23(2,3)13-30-18-10-9-16(25-21(18)28(4)22(30)31)14-6-5-11-29(12-14)35(32,33)20-15(24)7-8-17-19(20)27-34-26-17/h7-10,14H,5-6,11-13H2,1-4H3
• InChIKey: XBJSFDZRZSMTCR-UHFFFAOYSA-N
• XLogP: 3.54
• TPSA: 116.12 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.03
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diazox_B(3)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[1-[(5-chloro-2,1,3-benzoxadiazol-4-yl)sulfonyl]piperidin-3-yl]-1-(2,2-dimethylpropyl)-3-methylimidazo[4,5-b]pyridin-2-one?

The IUPAC name of 5-[1-[(5-chloro-2,1,3-benzoxadiazol-4-yl)sulfonyl]piperidin-3-yl]-1-(2,2-dimethylpropyl)-3-methylimidazo[4,5-b]pyridin-2-one (CID 71116765) is 5-[1-[(5-chloro-2,1,3-benzoxadiazol-4-yl)sulfonyl]piperidin-3-yl]-1-(2,2-dimethylpropyl)-3-methylimidazo[4,5-b]pyridin-2-one.

What is the SMILES notation for 5-[1-[(5-chloro-2,1,3-benzoxadiazol-4-yl)sulfonyl]piperidin-3-yl]-1-(2,2-dimethylpropyl)-3-methylimidazo[4,5-b]pyridin-2-one?

The canonical SMILES for 5-[1-[(5-chloro-2,1,3-benzoxadiazol-4-yl)sulfonyl]piperidin-3-yl]-1-(2,2-dimethylpropyl)-3-methylimidazo[4,5-b]pyridin-2-one is Cn1c(=O)n(CC(C)(C)C)c2ccc(C3CCCN(S(=O)(=O)c4c(Cl)ccc5nonc45)C3)nc21.

What is the InChIKey of 5-[1-[(5-chloro-2,1,3-benzoxadiazol-4-yl)sulfonyl]piperidin-3-yl]-1-(2,2-dimethylpropyl)-3-methylimidazo[4,5-b]pyridin-2-one?

The InChIKey is XBJSFDZRZSMTCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN6O4S/c1-23(2,3)13-30-18-10-9-16(25-21(18)28(4)22(30)31)14-6-5-11-29(12-14)35(32,33)20-15(24)7-8-17-19(20)27-34-26-17/h7-10,14H,5-6,11-13H2,1-4H3.

What are the key properties of 5-[1-[(5-chloro-2,1,3-benzoxadiazol-4-yl)sulfonyl]piperidin-3-yl]-1-(2,2-dimethylpropyl)-3-methylimidazo[4,5-b]pyridin-2-one?

5-[1-[(5-chloro-2,1,3-benzoxadiazol-4-yl)sulfonyl]piperidin-3-yl]-1-(2,2-dimethylpropyl)-3-methylimidazo[4,5-b]pyridin-2-one has a molecular weight of 519.03 g/mol, XLogP of 3.54, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-[(5-chloro-2,1,3-benzoxadiazol-4-yl)sulfonyl]piperidin-3-yl]-1-(2,2-dimethylpropyl)-3-methylimidazo[4,5-b]pyridin-2-one is sourced from PubChem (CID 71116765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).