tert-butyl 4-(cyanomethyl)-4-[3-[(2-methyl-1,1-dioxo-3H-1,2-benzothiazol-5-yl)imino]-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate

C26H31N7O5S — CID 146011729

About tert-butyl 4-(cyanomethyl)-4-[3-[(2-methyl-1,1-dioxo-3H-1,2-benzothiazol-5-yl)imino]-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate

tert-butyl 4-(cyanomethyl)-4-[3-[(2-methyl-1,1-dioxo-3H-1,2-benzothiazol-5-yl)imino]-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate (PubChem CID 146011729) has the molecular formula C26H31N7O5S and a molecular weight of 553.65 g/mol. Its IUPAC name is tert-butyl 4-(cyanomethyl)-4-[3-[(2-methyl-1,1-dioxo-3H-1,2-benzothiazol-5-yl)imino]-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-(cyanomethyl)-4-[3-[(2-methyl-1,1-dioxo-3H-1,2-benzothiazol-5-yl)imino]-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate
• PubChem CID: 146011729
• Molecular Formula: C26H31N7O5S
• Molecular Weight: 553.65 g/mol
• Exact Mass: 553.21
• IUPAC Name: tert-butyl 4-(cyanomethyl)-4-[3-[(2-methyl-1,1-dioxo-3H-1,2-benzothiazol-5-yl)imino]-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate
• SMILES: CN1Cc2cc(/N=C3\NN(C4(CC#N)CCN(C(=O)OC(C)(C)C)CC4)C4=CC=NC(=O)C43)ccc2S1(=O)=O
• InChI: InChI=1S/C26H31N7O5S/c1-25(2,3)38-24(35)32-13-9-26(8-11-27,10-14-32)33-19-7-12-28-23(34)21(19)22(30-33)29-18-5-6-20-17(15-18)16-31(4)39(20,36)37/h5-7,12,15,21H,8-10,13-14,16H2,1-4H3,(H,29,30)
• InChIKey: KEWYMAXAFBSOQO-UHFFFAOYSA-N
• XLogP: 2.47
• TPSA: 147.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.65
LogP ≤ 5	2.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(cyanomethyl)-4-[3-[(2-methyl-1,1-dioxo-3H-1,2-benzothiazol-5-yl)imino]-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-(cyanomethyl)-4-[3-[(2-methyl-1,1-dioxo-3H-1,2-benzothiazol-5-yl)imino]-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate (CID 146011729) is tert-butyl 4-(cyanomethyl)-4-[3-[(2-methyl-1,1-dioxo-3H-1,2-benzothiazol-5-yl)imino]-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-(cyanomethyl)-4-[3-[(2-methyl-1,1-dioxo-3H-1,2-benzothiazol-5-yl)imino]-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-(cyanomethyl)-4-[3-[(2-methyl-1,1-dioxo-3H-1,2-benzothiazol-5-yl)imino]-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate is CN1Cc2cc(/N=C3\NN(C4(CC#N)CCN(C(=O)OC(C)(C)C)CC4)C4=CC=NC(=O)C43)ccc2S1(=O)=O.

What is the InChIKey of tert-butyl 4-(cyanomethyl)-4-[3-[(2-methyl-1,1-dioxo-3H-1,2-benzothiazol-5-yl)imino]-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate?

The InChIKey is KEWYMAXAFBSOQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N7O5S/c1-25(2,3)38-24(35)32-13-9-26(8-11-27,10-14-32)33-19-7-12-28-23(34)21(19)22(30-33)29-18-5-6-20-17(15-18)16-31(4)39(20,36)37/h5-7,12,15,21H,8-10,13-14,16H2,1-4H3,(H,29,30).

What are the key properties of tert-butyl 4-(cyanomethyl)-4-[3-[(2-methyl-1,1-dioxo-3H-1,2-benzothiazol-5-yl)imino]-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate?

tert-butyl 4-(cyanomethyl)-4-[3-[(2-methyl-1,1-dioxo-3H-1,2-benzothiazol-5-yl)imino]-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate has a molecular weight of 553.65 g/mol, XLogP of 2.47, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-(cyanomethyl)-4-[3-[(2-methyl-1,1-dioxo-3H-1,2-benzothiazol-5-yl)imino]-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 146011729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).