tert-butyl 4-[2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]piperidine-1-carboxylate

C26H32ClN5O3S — CID 67467599

About tert-butyl 4-[2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]piperidine-1-carboxylate

tert-butyl 4-[2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]piperidine-1-carboxylate (PubChem CID 67467599) has the molecular formula C26H32ClN5O3S and a molecular weight of 530.09 g/mol. Its IUPAC name is tert-butyl 4-[2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]piperidine-1-carboxylate
• PubChem CID: 67467599
• Molecular Formula: C26H32ClN5O3S
• Molecular Weight: 530.09 g/mol
• Exact Mass: 529.19
• IUPAC Name: tert-butyl 4-[2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC(c2ccc3nc(OC4CCN(c5ncc(Cl)cn5)CC4)sc3c2)CC1
• InChI: InChI=1S/C26H32ClN5O3S/c1-26(2,3)35-25(33)32-10-6-17(7-11-32)18-4-5-21-22(14-18)36-24(30-21)34-20-8-12-31(13-9-20)23-28-15-19(27)16-29-23/h4-5,14-17,20H,6-13H2,1-3H3
• InChIKey: HQCQJVQIXHONAM-UHFFFAOYSA-N
• XLogP: 5.90
• TPSA: 80.68 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.09
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]piperidine-1-carboxylate (CID 67467599) is tert-butyl 4-[2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2ccc3nc(OC4CCN(c5ncc(Cl)cn5)CC4)sc3c2)CC1.

What is the InChIKey of tert-butyl 4-[2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]piperidine-1-carboxylate?

The InChIKey is HQCQJVQIXHONAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32ClN5O3S/c1-26(2,3)35-25(33)32-10-6-17(7-11-32)18-4-5-21-22(14-18)36-24(30-21)34-20-8-12-31(13-9-20)23-28-15-19(27)16-29-23/h4-5,14-17,20H,6-13H2,1-3H3.

What are the key properties of tert-butyl 4-[2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]piperidine-1-carboxylate?

tert-butyl 4-[2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]piperidine-1-carboxylate has a molecular weight of 530.09 g/mol, XLogP of 5.90, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]piperidine-1-carboxylate is sourced from PubChem (CID 67467599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).