4-(5-chloro-1,3-benzothiazol-2-yl)-1-methylpiperidin-4-ol;1-methyl-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]piperidin-4-ol

C32H42BClN4O4S2 — CID 174054639

About 4-(5-chloro-1,3-benzothiazol-2-yl)-1-methylpiperidin-4-ol;1-methyl-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]piperidin-4-ol

4-(5-chloro-1,3-benzothiazol-2-yl)-1-methylpiperidin-4-ol;1-methyl-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]piperidin-4-ol (PubChem CID 174054639) has the molecular formula C32H42BClN4O4S2 and a molecular weight of 657.11 g/mol. Its IUPAC name is 4-(5-chloro-1,3-benzothiazol-2-yl)-1-methylpiperidin-4-ol;1-methyl-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]piperidin-4-ol.

Molecular Properties

• Compound Name: 4-(5-chloro-1,3-benzothiazol-2-yl)-1-methylpiperidin-4-ol;1-methyl-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]piperidin-4-ol
• PubChem CID: 174054639
• Molecular Formula: C32H42BClN4O4S2
• Molecular Weight: 657.11 g/mol
• Exact Mass: 656.24
• IUPAC Name: 4-(5-chloro-1,3-benzothiazol-2-yl)-1-methylpiperidin-4-ol;1-methyl-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]piperidin-4-ol
• SMILES: CN1CCC(O)(c2nc3cc(B4OC(C)(C)C(C)(C)O4)ccc3s2)CC1.CN1CCC(O)(c2nc3cc(Cl)ccc3s2)CC1
• InChI: InChI=1S/C19H27BN2O3S.C13H15ClN2OS/c1-17(2)18(3,4)25-20(24-17)13-6-7-15-14(12-13)21-16(26-15)19(23)8-10-22(5)11-9-19;1-16-6-4-13(17,5-7-16)12-15-10-8-9(14)2-3-11(10)18-12/h6-7,12,23H,8-11H2,1-5H3;2-3,8,17H,4-7H2,1H3
• InChIKey: HILZCAZXGDUKIM-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 91.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 3
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.11
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(5-chloro-1,3-benzothiazol-2-yl)-1-methylpiperidin-4-ol;1-methyl-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]piperidin-4-ol?

The IUPAC name of 4-(5-chloro-1,3-benzothiazol-2-yl)-1-methylpiperidin-4-ol;1-methyl-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]piperidin-4-ol (CID 174054639) is 4-(5-chloro-1,3-benzothiazol-2-yl)-1-methylpiperidin-4-ol;1-methyl-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]piperidin-4-ol.

What is the SMILES notation for 4-(5-chloro-1,3-benzothiazol-2-yl)-1-methylpiperidin-4-ol;1-methyl-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]piperidin-4-ol?

The canonical SMILES for 4-(5-chloro-1,3-benzothiazol-2-yl)-1-methylpiperidin-4-ol;1-methyl-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]piperidin-4-ol is CN1CCC(O)(c2nc3cc(B4OC(C)(C)C(C)(C)O4)ccc3s2)CC1.CN1CCC(O)(c2nc3cc(Cl)ccc3s2)CC1.

What is the InChIKey of 4-(5-chloro-1,3-benzothiazol-2-yl)-1-methylpiperidin-4-ol;1-methyl-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]piperidin-4-ol?

The InChIKey is HILZCAZXGDUKIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27BN2O3S.C13H15ClN2OS/c1-17(2)18(3,4)25-20(24-17)13-6-7-15-14(12-13)21-16(26-15)19(23)8-10-22(5)11-9-19;1-16-6-4-13(17,5-7-16)12-15-10-8-9(14)2-3-11(10)18-12/h6-7,12,23H,8-11H2,1-5H3;2-3,8,17H,4-7H2,1H3.

What are the key properties of 4-(5-chloro-1,3-benzothiazol-2-yl)-1-methylpiperidin-4-ol;1-methyl-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]piperidin-4-ol?

4-(5-chloro-1,3-benzothiazol-2-yl)-1-methylpiperidin-4-ol;1-methyl-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]piperidin-4-ol has a molecular weight of 657.11 g/mol, XLogP of 5.37, 3 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(5-chloro-1,3-benzothiazol-2-yl)-1-methylpiperidin-4-ol;1-methyl-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]piperidin-4-ol is sourced from PubChem (CID 174054639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).