N,N,2-trimethyl-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]propan-2-amine

C19H29BN2O2S — CID 169112910

IUPACN,N,2-trimethyl-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]propan-2-amine
SMILESCN(C)C(C)(C)Cc1nc2cc(B3OC(C)(C)C(C)(C)O3)ccc2s1
InChIInChI=1S/C19H29BN2O2S/c1-17(2,22(7)8)12-16-21-14-11-13(9-10-15(14)25-16)20-23-18(3,4)19(5,6)24-20/h9-11H,12H2,1-8H3
InChIKeyHOQFRLNVSQUEAQ-UHFFFAOYSA-N
MW360.33 g/mol
LogP3.48
Rot. Bonds4

About N,N,2-trimethyl-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]propan-2-amine

N,N,2-trimethyl-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]propan-2-amine (PubChem CID 169112910) has the molecular formula C19H29BN2O2S and a molecular weight of 360.33 g/mol. Its IUPAC name is N,N,2-trimethyl-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]propan-2-amine.

Molecular Properties

Compound NameN,N,2-trimethyl-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]propan-2-amine
PubChem CID169112910
Molecular FormulaC19H29BN2O2S
Molecular Weight360.33 g/mol
Exact Mass360.20
IUPAC NameN,N,2-trimethyl-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]propan-2-amine
SMILESCN(C)C(C)(C)Cc1nc2cc(B3OC(C)(C)C(C)(C)O3)ccc2s1
InChIInChI=1S/C19H29BN2O2S/c1-17(2,22(7)8)12-16-21-14-11-13(9-10-15(14)25-16)20-23-18(3,4)19(5,6)24-20/h9-11H,12H2,1-8H3
InChIKeyHOQFRLNVSQUEAQ-UHFFFAOYSA-N
XLogP3.48
TPSA34.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.33
LogP ≤ 53.48
H-Bond Donors ≤ 50
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 N,N,2-trimethyl-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]propan-2-amine?
The IUPAC name of N,N,2-trimethyl-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]propan-2-amine (CID 169112910) is N,N,2-trimethyl-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]propan-2-amine.
What is the SMILES notation for N,N,2-trimethyl-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]propan-2-amine?
The canonical SMILES for N,N,2-trimethyl-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]propan-2-amine is CN(C)C(C)(C)Cc1nc2cc(B3OC(C)(C)C(C)(C)O3)ccc2s1.
What is the InChIKey of N,N,2-trimethyl-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]propan-2-amine?
The InChIKey is HOQFRLNVSQUEAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29BN2O2S/c1-17(2,22(7)8)12-16-21-14-11-13(9-10-15(14)25-16)20-23-18(3,4)19(5,6)24-20/h9-11H,12H2,1-8H3.
What are the key properties of N,N,2-trimethyl-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]propan-2-amine?
N,N,2-trimethyl-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]propan-2-amine has a molecular weight of 360.33 g/mol, XLogP of 3.48, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N,2-trimethyl-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]propan-2-amine is sourced from PubChem (CID 169112910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).