cyclobutylmethyl 4-[[6-[4-(3-hydroxy-3-methylbutyl)sulfonylpiperazin-1-yl]-1,3-benzothiazol-2-yl]oxy]piperidine-1-carboxylate

C27H40N4O6S2 — CID 71275423

About cyclobutylmethyl 4-[[6-[4-(3-hydroxy-3-methylbutyl)sulfonylpiperazin-1-yl]-1,3-benzothiazol-2-yl]oxy]piperidine-1-carboxylate

cyclobutylmethyl 4-[[6-[4-(3-hydroxy-3-methylbutyl)sulfonylpiperazin-1-yl]-1,3-benzothiazol-2-yl]oxy]piperidine-1-carboxylate (PubChem CID 71275423) has the molecular formula C27H40N4O6S2 and a molecular weight of 580.77 g/mol. Its IUPAC name is cyclobutylmethyl 4-[[6-[4-(3-hydroxy-3-methylbutyl)sulfonylpiperazin-1-yl]-1,3-benzothiazol-2-yl]oxy]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: cyclobutylmethyl 4-[[6-[4-(3-hydroxy-3-methylbutyl)sulfonylpiperazin-1-yl]-1,3-benzothiazol-2-yl]oxy]piperidine-1-carboxylate
• PubChem CID: 71275423
• Molecular Formula: C27H40N4O6S2
• Molecular Weight: 580.77 g/mol
• Exact Mass: 580.24
• IUPAC Name: cyclobutylmethyl 4-[[6-[4-(3-hydroxy-3-methylbutyl)sulfonylpiperazin-1-yl]-1,3-benzothiazol-2-yl]oxy]piperidine-1-carboxylate
• SMILES: CC(C)(O)CCS(=O)(=O)N1CCN(c2ccc3nc(OC4CCN(C(=O)OCC5CCC5)CC4)sc3c2)CC1
• InChI: InChI=1S/C27H40N4O6S2/c1-27(2,33)10-17-39(34,35)31-15-13-29(14-16-31)21-6-7-23-24(18-21)38-25(28-23)37-22-8-11-30(12-9-22)26(32)36-19-20-4-3-5-20/h6-7,18,20,22,33H,3-5,8-17,19H2,1-2H3
• InChIKey: RHUHLIFCURDYCJ-UHFFFAOYSA-N
• XLogP: 3.69
• TPSA: 112.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.77
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of cyclobutylmethyl 4-[[6-[4-(3-hydroxy-3-methylbutyl)sulfonylpiperazin-1-yl]-1,3-benzothiazol-2-yl]oxy]piperidine-1-carboxylate?

The IUPAC name of cyclobutylmethyl 4-[[6-[4-(3-hydroxy-3-methylbutyl)sulfonylpiperazin-1-yl]-1,3-benzothiazol-2-yl]oxy]piperidine-1-carboxylate (CID 71275423) is cyclobutylmethyl 4-[[6-[4-(3-hydroxy-3-methylbutyl)sulfonylpiperazin-1-yl]-1,3-benzothiazol-2-yl]oxy]piperidine-1-carboxylate.

What is the SMILES notation for cyclobutylmethyl 4-[[6-[4-(3-hydroxy-3-methylbutyl)sulfonylpiperazin-1-yl]-1,3-benzothiazol-2-yl]oxy]piperidine-1-carboxylate?

The canonical SMILES for cyclobutylmethyl 4-[[6-[4-(3-hydroxy-3-methylbutyl)sulfonylpiperazin-1-yl]-1,3-benzothiazol-2-yl]oxy]piperidine-1-carboxylate is CC(C)(O)CCS(=O)(=O)N1CCN(c2ccc3nc(OC4CCN(C(=O)OCC5CCC5)CC4)sc3c2)CC1.

What is the InChIKey of cyclobutylmethyl 4-[[6-[4-(3-hydroxy-3-methylbutyl)sulfonylpiperazin-1-yl]-1,3-benzothiazol-2-yl]oxy]piperidine-1-carboxylate?

The InChIKey is RHUHLIFCURDYCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40N4O6S2/c1-27(2,33)10-17-39(34,35)31-15-13-29(14-16-31)21-6-7-23-24(18-21)38-25(28-23)37-22-8-11-30(12-9-22)26(32)36-19-20-4-3-5-20/h6-7,18,20,22,33H,3-5,8-17,19H2,1-2H3.

What are the key properties of cyclobutylmethyl 4-[[6-[4-(3-hydroxy-3-methylbutyl)sulfonylpiperazin-1-yl]-1,3-benzothiazol-2-yl]oxy]piperidine-1-carboxylate?

cyclobutylmethyl 4-[[6-[4-(3-hydroxy-3-methylbutyl)sulfonylpiperazin-1-yl]-1,3-benzothiazol-2-yl]oxy]piperidine-1-carboxylate has a molecular weight of 580.77 g/mol, XLogP of 3.69, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for cyclobutylmethyl 4-[[6-[4-(3-hydroxy-3-methylbutyl)sulfonylpiperazin-1-yl]-1,3-benzothiazol-2-yl]oxy]piperidine-1-carboxylate is sourced from PubChem (CID 71275423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).