tert-butyl 7-[[6-[4-[1-(oxan-2-yl)pyrazol-4-yl]-1,3-benzothiazol-7-yl]pyridazin-3-yl]amino]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate

C31H37N7O4S — CID 175871535

About tert-butyl 7-[[6-[4-[1-(oxan-2-yl)pyrazol-4-yl]-1,3-benzothiazol-7-yl]pyridazin-3-yl]amino]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate

tert-butyl 7-[[6-[4-[1-(oxan-2-yl)pyrazol-4-yl]-1,3-benzothiazol-7-yl]pyridazin-3-yl]amino]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate (PubChem CID 175871535) has the molecular formula C31H37N7O4S and a molecular weight of 603.75 g/mol. Its IUPAC name is tert-butyl 7-[[6-[4-[1-(oxan-2-yl)pyrazol-4-yl]-1,3-benzothiazol-7-yl]pyridazin-3-yl]amino]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 7-[[6-[4-[1-(oxan-2-yl)pyrazol-4-yl]-1,3-benzothiazol-7-yl]pyridazin-3-yl]amino]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
• PubChem CID: 175871535
• Molecular Formula: C31H37N7O4S
• Molecular Weight: 603.75 g/mol
• Exact Mass: 603.26
• IUPAC Name: tert-butyl 7-[[6-[4-[1-(oxan-2-yl)pyrazol-4-yl]-1,3-benzothiazol-7-yl]pyridazin-3-yl]amino]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
• SMILES: CC(C)(C)OC(=O)N1C2COCC1CC(Nc1ccc(-c3ccc(-c4cnn(C5CCCCO5)c4)c4ncsc34)nn1)C2
• InChI: InChI=1S/C31H37N7O4S/c1-31(2,3)42-30(39)38-21-12-20(13-22(38)17-40-16-21)34-26-10-9-25(35-36-26)24-8-7-23(28-29(24)43-18-32-28)19-14-33-37(15-19)27-6-4-5-11-41-27/h7-10,14-15,18,20-22,27H,4-6,11-13,16-17H2,1-3H3,(H,34,36)
• InChIKey: ANNOBRMXEHNYEW-UHFFFAOYSA-N
• XLogP: 5.89
• TPSA: 116.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	603.75
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[[6-[4-[1-(oxan-2-yl)pyrazol-4-yl]-1,3-benzothiazol-7-yl]pyridazin-3-yl]amino]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?

The IUPAC name of tert-butyl 7-[[6-[4-[1-(oxan-2-yl)pyrazol-4-yl]-1,3-benzothiazol-7-yl]pyridazin-3-yl]amino]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate (CID 175871535) is tert-butyl 7-[[6-[4-[1-(oxan-2-yl)pyrazol-4-yl]-1,3-benzothiazol-7-yl]pyridazin-3-yl]amino]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate.

What is the SMILES notation for tert-butyl 7-[[6-[4-[1-(oxan-2-yl)pyrazol-4-yl]-1,3-benzothiazol-7-yl]pyridazin-3-yl]amino]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?

The canonical SMILES for tert-butyl 7-[[6-[4-[1-(oxan-2-yl)pyrazol-4-yl]-1,3-benzothiazol-7-yl]pyridazin-3-yl]amino]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate is CC(C)(C)OC(=O)N1C2COCC1CC(Nc1ccc(-c3ccc(-c4cnn(C5CCCCO5)c4)c4ncsc34)nn1)C2.

What is the InChIKey of tert-butyl 7-[[6-[4-[1-(oxan-2-yl)pyrazol-4-yl]-1,3-benzothiazol-7-yl]pyridazin-3-yl]amino]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?

The InChIKey is ANNOBRMXEHNYEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N7O4S/c1-31(2,3)42-30(39)38-21-12-20(13-22(38)17-40-16-21)34-26-10-9-25(35-36-26)24-8-7-23(28-29(24)43-18-32-28)19-14-33-37(15-19)27-6-4-5-11-41-27/h7-10,14-15,18,20-22,27H,4-6,11-13,16-17H2,1-3H3,(H,34,36).

What are the key properties of tert-butyl 7-[[6-[4-[1-(oxan-2-yl)pyrazol-4-yl]-1,3-benzothiazol-7-yl]pyridazin-3-yl]amino]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?

tert-butyl 7-[[6-[4-[1-(oxan-2-yl)pyrazol-4-yl]-1,3-benzothiazol-7-yl]pyridazin-3-yl]amino]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate has a molecular weight of 603.75 g/mol, XLogP of 5.89, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 7-[[6-[4-[1-(oxan-2-yl)pyrazol-4-yl]-1,3-benzothiazol-7-yl]pyridazin-3-yl]amino]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate is sourced from PubChem (CID 175871535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).