1-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzothiophen-5-yl]methyl]piperazine

C19H27BN2O2S — CID 23656084

IUPAC1-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzothiophen-5-yl]methyl]piperazine
SMILESCC1(C)OB(c2cc3cc(CN4CCNCC4)ccc3s2)OC1(C)C
InChIInChI=1S/C19H27BN2O2S/c1-18(2)19(3,4)24-20(23-18)17-12-15-11-14(5-6-16(15)25-17)13-22-9-7-21-8-10-22/h5-6,11-12,21H,7-10,13H2,1-4H3
InChIKeyBTDPUROVRWIYOM-UHFFFAOYSA-N
MW358.32 g/mol
LogP2.61
Rot. Bonds3

About 1-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzothiophen-5-yl]methyl]piperazine

1-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzothiophen-5-yl]methyl]piperazine (PubChem CID 23656084) has the molecular formula C19H27BN2O2S and a molecular weight of 358.32 g/mol. Its IUPAC name is 1-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzothiophen-5-yl]methyl]piperazine.

Molecular Properties

Compound Name1-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzothiophen-5-yl]methyl]piperazine
PubChem CID23656084
Molecular FormulaC19H27BN2O2S
Molecular Weight358.32 g/mol
Exact Mass358.19
IUPAC Name1-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzothiophen-5-yl]methyl]piperazine
SMILESCC1(C)OB(c2cc3cc(CN4CCNCC4)ccc3s2)OC1(C)C
InChIInChI=1S/C19H27BN2O2S/c1-18(2)19(3,4)24-20(23-18)17-12-15-11-14(5-6-16(15)25-17)13-22-9-7-21-8-10-22/h5-6,11-12,21H,7-10,13H2,1-4H3
InChIKeyBTDPUROVRWIYOM-UHFFFAOYSA-N
XLogP2.61
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.32
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 1-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzothiophen-5-yl]methyl]piperazine?
The IUPAC name of 1-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzothiophen-5-yl]methyl]piperazine (CID 23656084) is 1-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzothiophen-5-yl]methyl]piperazine.
What is the SMILES notation for 1-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzothiophen-5-yl]methyl]piperazine?
The canonical SMILES for 1-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzothiophen-5-yl]methyl]piperazine is CC1(C)OB(c2cc3cc(CN4CCNCC4)ccc3s2)OC1(C)C.
What is the InChIKey of 1-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzothiophen-5-yl]methyl]piperazine?
The InChIKey is BTDPUROVRWIYOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27BN2O2S/c1-18(2)19(3,4)24-20(23-18)17-12-15-11-14(5-6-16(15)25-17)13-22-9-7-21-8-10-22/h5-6,11-12,21H,7-10,13H2,1-4H3.
What are the key properties of 1-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzothiophen-5-yl]methyl]piperazine?
1-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzothiophen-5-yl]methyl]piperazine has a molecular weight of 358.32 g/mol, XLogP of 2.61, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzothiophen-5-yl]methyl]piperazine is sourced from PubChem (CID 23656084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).