3-[(2-tert-butyl-1-oxo-3H-1,2-benzothiazol-5-yl)amino]-1-cyclopentyl-5H-pyrazolo[4,3-c]pyridin-4-one

C22H27N5O2S — CID 137282142

About 3-[(2-tert-butyl-1-oxo-3H-1,2-benzothiazol-5-yl)amino]-1-cyclopentyl-5H-pyrazolo[4,3-c]pyridin-4-one

3-[(2-tert-butyl-1-oxo-3H-1,2-benzothiazol-5-yl)amino]-1-cyclopentyl-5H-pyrazolo[4,3-c]pyridin-4-one (PubChem CID 137282142) has the molecular formula C22H27N5O2S and a molecular weight of 425.56 g/mol. Its IUPAC name is 3-[(2-tert-butyl-1-oxo-3H-1,2-benzothiazol-5-yl)amino]-1-cyclopentyl-5H-pyrazolo[4,3-c]pyridin-4-one.

Molecular Properties

• Compound Name: 3-[(2-tert-butyl-1-oxo-3H-1,2-benzothiazol-5-yl)amino]-1-cyclopentyl-5H-pyrazolo[4,3-c]pyridin-4-one
• PubChem CID: 137282142
• Molecular Formula: C22H27N5O2S
• Molecular Weight: 425.56 g/mol
• Exact Mass: 425.19
• IUPAC Name: 3-[(2-tert-butyl-1-oxo-3H-1,2-benzothiazol-5-yl)amino]-1-cyclopentyl-5H-pyrazolo[4,3-c]pyridin-4-one
• SMILES: CC(C)(C)N1Cc2cc(Nc3nn(C4CCCC4)c4cc[nH]c(=O)c34)ccc2S1=O
• InChI: InChI=1S/C22H27N5O2S/c1-22(2,3)26-13-14-12-15(8-9-18(14)30(26)29)24-20-19-17(10-11-23-21(19)28)27(25-20)16-6-4-5-7-16/h8-12,16H,4-7,13H2,1-3H3,(H,23,28)(H,24,25)
• InChIKey: OCZFFVZOGJHXQL-UHFFFAOYSA-N
• XLogP: 4.22
• TPSA: 83.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	425.56
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[(2-tert-butyl-1-oxo-3H-1,2-benzothiazol-5-yl)amino]-1-cyclopentyl-5H-pyrazolo[4,3-c]pyridin-4-one?

The IUPAC name of 3-[(2-tert-butyl-1-oxo-3H-1,2-benzothiazol-5-yl)amino]-1-cyclopentyl-5H-pyrazolo[4,3-c]pyridin-4-one (CID 137282142) is 3-[(2-tert-butyl-1-oxo-3H-1,2-benzothiazol-5-yl)amino]-1-cyclopentyl-5H-pyrazolo[4,3-c]pyridin-4-one.

What is the SMILES notation for 3-[(2-tert-butyl-1-oxo-3H-1,2-benzothiazol-5-yl)amino]-1-cyclopentyl-5H-pyrazolo[4,3-c]pyridin-4-one?

The canonical SMILES for 3-[(2-tert-butyl-1-oxo-3H-1,2-benzothiazol-5-yl)amino]-1-cyclopentyl-5H-pyrazolo[4,3-c]pyridin-4-one is CC(C)(C)N1Cc2cc(Nc3nn(C4CCCC4)c4cc[nH]c(=O)c34)ccc2S1=O.

What is the InChIKey of 3-[(2-tert-butyl-1-oxo-3H-1,2-benzothiazol-5-yl)amino]-1-cyclopentyl-5H-pyrazolo[4,3-c]pyridin-4-one?

The InChIKey is OCZFFVZOGJHXQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O2S/c1-22(2,3)26-13-14-12-15(8-9-18(14)30(26)29)24-20-19-17(10-11-23-21(19)28)27(25-20)16-6-4-5-7-16/h8-12,16H,4-7,13H2,1-3H3,(H,23,28)(H,24,25).

What are the key properties of 3-[(2-tert-butyl-1-oxo-3H-1,2-benzothiazol-5-yl)amino]-1-cyclopentyl-5H-pyrazolo[4,3-c]pyridin-4-one?

3-[(2-tert-butyl-1-oxo-3H-1,2-benzothiazol-5-yl)amino]-1-cyclopentyl-5H-pyrazolo[4,3-c]pyridin-4-one has a molecular weight of 425.56 g/mol, XLogP of 4.22, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2-tert-butyl-1-oxo-3H-1,2-benzothiazol-5-yl)amino]-1-cyclopentyl-5H-pyrazolo[4,3-c]pyridin-4-one is sourced from PubChem (CID 137282142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).