tert-butyl 4-(cyanomethyl)-4-[3-[(2-ethyl-1-oxo-3H-1,2-benzothiazol-5-yl)amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate

C27H33N7O4S — CID 137288635

About tert-butyl 4-(cyanomethyl)-4-[3-[(2-ethyl-1-oxo-3H-1,2-benzothiazol-5-yl)amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate

tert-butyl 4-(cyanomethyl)-4-[3-[(2-ethyl-1-oxo-3H-1,2-benzothiazol-5-yl)amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate (PubChem CID 137288635) has the molecular formula C27H33N7O4S and a molecular weight of 551.67 g/mol. Its IUPAC name is tert-butyl 4-(cyanomethyl)-4-[3-[(2-ethyl-1-oxo-3H-1,2-benzothiazol-5-yl)amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-(cyanomethyl)-4-[3-[(2-ethyl-1-oxo-3H-1,2-benzothiazol-5-yl)amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate
• PubChem CID: 137288635
• Molecular Formula: C27H33N7O4S
• Molecular Weight: 551.67 g/mol
• Exact Mass: 551.23
• IUPAC Name: tert-butyl 4-(cyanomethyl)-4-[3-[(2-ethyl-1-oxo-3H-1,2-benzothiazol-5-yl)amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate
• SMILES: CCN1Cc2cc(Nc3nn(C4(CC#N)CCN(C(=O)OC(C)(C)C)CC4)c4cc[nH]c(=O)c34)ccc2S1=O
• InChI: InChI=1S/C27H33N7O4S/c1-5-33-17-18-16-19(6-7-21(18)39(33)37)30-23-22-20(8-13-29-24(22)35)34(31-23)27(9-12-28)10-14-32(15-11-27)25(36)38-26(2,3)4/h6-8,13,16H,5,9-11,14-15,17H2,1-4H3,(H,29,35)(H,30,31)
• InChIKey: ZOPGYENJUBLULQ-UHFFFAOYSA-N
• XLogP: 3.97
• TPSA: 136.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.67
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of tert-butyl 4-(cyanomethyl)-4-[3-[(2-ethyl-1-oxo-3H-1,2-benzothiazol-5-yl)amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate (CID 137288635) is tert-butyl 4-(cyanomethyl)-4-[3-[(2-ethyl-1-oxo-3H-1,2-benzothiazol-5-yl)amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate.

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

The canonical SMILES for tert-butyl 4-(cyanomethyl)-4-[3-[(2-ethyl-1-oxo-3H-1,2-benzothiazol-5-yl)amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate is CCN1Cc2cc(Nc3nn(C4(CC#N)CCN(C(=O)OC(C)(C)C)CC4)c4cc[nH]c(=O)c34)ccc2S1=O.

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

The InChIKey is ZOPGYENJUBLULQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N7O4S/c1-5-33-17-18-16-19(6-7-21(18)39(33)37)30-23-22-20(8-13-29-24(22)35)34(31-23)27(9-12-28)10-14-32(15-11-27)25(36)38-26(2,3)4/h6-8,13,16H,5,9-11,14-15,17H2,1-4H3,(H,29,35)(H,30,31).

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

tert-butyl 4-(cyanomethyl)-4-[3-[(2-ethyl-1-oxo-3H-1,2-benzothiazol-5-yl)amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate has a molecular weight of 551.67 g/mol, XLogP of 3.97, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-(cyanomethyl)-4-[3-[(2-ethyl-1-oxo-3H-1,2-benzothiazol-5-yl)amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 137288635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).