tert-butyl 4-[5-[[1-(2-cyanocyclohexyl)-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]-1,1-dioxo-3H-1,2-benzothiazol-2-yl]cyclohexane-1-carboxylate

C31H38N6O5S — CID 137089698

About tert-butyl 4-[5-[[1-(2-cyanocyclohexyl)-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]-1,1-dioxo-3H-1,2-benzothiazol-2-yl]cyclohexane-1-carboxylate

tert-butyl 4-[5-[[1-(2-cyanocyclohexyl)-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]-1,1-dioxo-3H-1,2-benzothiazol-2-yl]cyclohexane-1-carboxylate (PubChem CID 137089698) has the molecular formula C31H38N6O5S and a molecular weight of 606.75 g/mol. Its IUPAC name is tert-butyl 4-[5-[[1-(2-cyanocyclohexyl)-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]-1,1-dioxo-3H-1,2-benzothiazol-2-yl]cyclohexane-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[5-[[1-(2-cyanocyclohexyl)-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]-1,1-dioxo-3H-1,2-benzothiazol-2-yl]cyclohexane-1-carboxylate
• PubChem CID: 137089698
• Molecular Formula: C31H38N6O5S
• Molecular Weight: 606.75 g/mol
• Exact Mass: 606.26
• IUPAC Name: tert-butyl 4-[5-[[1-(2-cyanocyclohexyl)-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]-1,1-dioxo-3H-1,2-benzothiazol-2-yl]cyclohexane-1-carboxylate
• SMILES: CC(C)(C)OC(=O)C1CCC(N2Cc3cc(Nc4nn(C5CCCCC5C#N)c5cc[nH]c(=O)c45)ccc3S2(=O)=O)CC1
• InChI: InChI=1S/C31H38N6O5S/c1-31(2,3)42-30(39)19-8-11-23(12-9-19)36-18-21-16-22(10-13-26(21)43(36,40)41)34-28-27-25(14-15-33-29(27)38)37(35-28)24-7-5-4-6-20(24)17-32/h10,13-16,19-20,23-24H,4-9,11-12,18H2,1-3H3,(H,33,38)(H,34,35)
• InChIKey: GKFSQPPFXMPNHC-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 150.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.75
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of tert-butyl 4-[5-[[1-(2-cyanocyclohexyl)-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]-1,1-dioxo-3H-1,2-benzothiazol-2-yl]cyclohexane-1-carboxylate (CID 137089698) is tert-butyl 4-[5-[[1-(2-cyanocyclohexyl)-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]-1,1-dioxo-3H-1,2-benzothiazol-2-yl]cyclohexane-1-carboxylate.

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

The canonical SMILES for tert-butyl 4-[5-[[1-(2-cyanocyclohexyl)-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]-1,1-dioxo-3H-1,2-benzothiazol-2-yl]cyclohexane-1-carboxylate is CC(C)(C)OC(=O)C1CCC(N2Cc3cc(Nc4nn(C5CCCCC5C#N)c5cc[nH]c(=O)c45)ccc3S2(=O)=O)CC1.

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

The InChIKey is GKFSQPPFXMPNHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N6O5S/c1-31(2,3)42-30(39)19-8-11-23(12-9-19)36-18-21-16-22(10-13-26(21)43(36,40)41)34-28-27-25(14-15-33-29(27)38)37(35-28)24-7-5-4-6-20(24)17-32/h10,13-16,19-20,23-24H,4-9,11-12,18H2,1-3H3,(H,33,38)(H,34,35).

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

tert-butyl 4-[5-[[1-(2-cyanocyclohexyl)-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]-1,1-dioxo-3H-1,2-benzothiazol-2-yl]cyclohexane-1-carboxylate has a molecular weight of 606.75 g/mol, XLogP of 5.13, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[5-[[1-(2-cyanocyclohexyl)-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]-1,1-dioxo-3H-1,2-benzothiazol-2-yl]cyclohexane-1-carboxylate is sourced from PubChem (CID 137089698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).