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

C32H38BClN4O4S2 — CID 165069963

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

4-(5-chloro-1,3-benzothiazol-2-yl)-1-methylpiperidin-2-one;1-methyl-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]piperidin-2-one (PubChem CID 165069963) has the molecular formula C32H38BClN4O4S2 and a molecular weight of 653.08 g/mol. Its IUPAC name is 4-(5-chloro-1,3-benzothiazol-2-yl)-1-methylpiperidin-2-one;1-methyl-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]piperidin-2-one.

Molecular Properties

• Compound Name: 4-(5-chloro-1,3-benzothiazol-2-yl)-1-methylpiperidin-2-one;1-methyl-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]piperidin-2-one
• PubChem CID: 165069963
• Molecular Formula: C32H38BClN4O4S2
• Molecular Weight: 653.08 g/mol
• Exact Mass: 652.21
• IUPAC Name: 4-(5-chloro-1,3-benzothiazol-2-yl)-1-methylpiperidin-2-one;1-methyl-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]piperidin-2-one
• SMILES: CN1CCC(c2nc3cc(B4OC(C)(C)C(C)(C)O4)ccc3s2)CC1=O.CN1CCC(c2nc3cc(Cl)ccc3s2)CC1=O
• InChI: InChI=1S/C19H25BN2O3S.C13H13ClN2OS/c1-18(2)19(3,4)25-20(24-18)13-6-7-15-14(11-13)21-17(26-15)12-8-9-22(5)16(23)10-12;1-16-5-4-8(6-12(16)17)13-15-10-7-9(14)2-3-11(10)18-13/h6-7,11-12H,8-10H2,1-5H3;2-3,7-8H,4-6H2,1H3
• InChIKey: SPBFCFDAORQBND-UHFFFAOYSA-N
• XLogP: 6.22
• TPSA: 84.86 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.08
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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-2-one;1-methyl-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]piperidin-2-one?

The IUPAC name of 4-(5-chloro-1,3-benzothiazol-2-yl)-1-methylpiperidin-2-one;1-methyl-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]piperidin-2-one (CID 165069963) is 4-(5-chloro-1,3-benzothiazol-2-yl)-1-methylpiperidin-2-one;1-methyl-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]piperidin-2-one.

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

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

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

The InChIKey is SPBFCFDAORQBND-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25BN2O3S.C13H13ClN2OS/c1-18(2)19(3,4)25-20(24-18)13-6-7-15-14(11-13)21-17(26-15)12-8-9-22(5)16(23)10-12;1-16-5-4-8(6-12(16)17)13-15-10-7-9(14)2-3-11(10)18-13/h6-7,11-12H,8-10H2,1-5H3;2-3,7-8H,4-6H2,1H3.

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

4-(5-chloro-1,3-benzothiazol-2-yl)-1-methylpiperidin-2-one;1-methyl-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]piperidin-2-one has a molecular weight of 653.08 g/mol, XLogP of 6.22, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(5-chloro-1,3-benzothiazol-2-yl)-1-methylpiperidin-2-one;1-methyl-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]piperidin-2-one is sourced from PubChem (CID 165069963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).