(4-methylpiperidin-1-yl)-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]methanone

C17H26BNO3S — CID 166174813

IUPAC(4-methylpiperidin-1-yl)-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]methanone
SMILESCC1CCN(C(=O)c2cc(B3OC(C)(C)C(C)(C)O3)cs2)CC1
InChIInChI=1S/C17H26BNO3S/c1-12-6-8-19(9-7-12)15(20)14-10-13(11-23-14)18-21-16(2,3)17(4,5)22-18/h10-12H,6-9H2,1-5H3
InChIKeyFEMUTQIMRJKCLJ-UHFFFAOYSA-N
MW335.28 g/mol
LogP2.92
Rot. Bonds2

About (4-methylpiperidin-1-yl)-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]methanone

(4-methylpiperidin-1-yl)-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]methanone (PubChem CID 166174813) has the molecular formula C17H26BNO3S and a molecular weight of 335.28 g/mol. Its IUPAC name is (4-methylpiperidin-1-yl)-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]methanone.

Molecular Properties

Compound Name(4-methylpiperidin-1-yl)-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]methanone
PubChem CID166174813
Molecular FormulaC17H26BNO3S
Molecular Weight335.28 g/mol
Exact Mass335.17
IUPAC Name(4-methylpiperidin-1-yl)-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]methanone
SMILESCC1CCN(C(=O)c2cc(B3OC(C)(C)C(C)(C)O3)cs2)CC1
InChIInChI=1S/C17H26BNO3S/c1-12-6-8-19(9-7-12)15(20)14-10-13(11-23-14)18-21-16(2,3)17(4,5)22-18/h10-12H,6-9H2,1-5H3
InChIKeyFEMUTQIMRJKCLJ-UHFFFAOYSA-N
XLogP2.92
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.28
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-methylpiperidin-1-yl)-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]methanone?
The IUPAC name of (4-methylpiperidin-1-yl)-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]methanone (CID 166174813) is (4-methylpiperidin-1-yl)-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]methanone.
What is the SMILES notation for (4-methylpiperidin-1-yl)-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]methanone?
The canonical SMILES for (4-methylpiperidin-1-yl)-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]methanone is CC1CCN(C(=O)c2cc(B3OC(C)(C)C(C)(C)O3)cs2)CC1.
What is the InChIKey of (4-methylpiperidin-1-yl)-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]methanone?
The InChIKey is FEMUTQIMRJKCLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26BNO3S/c1-12-6-8-19(9-7-12)15(20)14-10-13(11-23-14)18-21-16(2,3)17(4,5)22-18/h10-12H,6-9H2,1-5H3.
What are the key properties of (4-methylpiperidin-1-yl)-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]methanone?
(4-methylpiperidin-1-yl)-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]methanone has a molecular weight of 335.28 g/mol, XLogP of 2.92, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylpiperidin-1-yl)-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]methanone is sourced from PubChem (CID 166174813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).