N-[2-(aminomethyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-methyl-N-propylboronamidic acid

C12H22BN3OS — CID 54370099

IUPACN-[2-(aminomethyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-methyl-N-propylboronamidic acid
SMILESCCCN(B(C)O)C1CCc2nc(CN)sc2C1
InChIInChI=1S/C12H22BN3OS/c1-3-6-16(13(2)17)9-4-5-10-11(7-9)18-12(8-14)15-10/h9,17H,3-8,14H2,1-2H3
InChIKeyUSOOBWBCCFOWNY-UHFFFAOYSA-N
MW267.21 g/mol
LogP1.28
Rot. Bonds5

About N-[2-(aminomethyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-methyl-N-propylboronamidic acid

N-[2-(aminomethyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-methyl-N-propylboronamidic acid (PubChem CID 54370099) has the molecular formula C12H22BN3OS and a molecular weight of 267.21 g/mol. Its IUPAC name is N-[2-(aminomethyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-methyl-N-propylboronamidic acid.

Molecular Properties

Compound NameN-[2-(aminomethyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-methyl-N-propylboronamidic acid
PubChem CID54370099
Molecular FormulaC12H22BN3OS
Molecular Weight267.21 g/mol
Exact Mass267.16
IUPAC NameN-[2-(aminomethyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-methyl-N-propylboronamidic acid
SMILESCCCN(B(C)O)C1CCc2nc(CN)sc2C1
InChIInChI=1S/C12H22BN3OS/c1-3-6-16(13(2)17)9-4-5-10-11(7-9)18-12(8-14)15-10/h9,17H,3-8,14H2,1-2H3
InChIKeyUSOOBWBCCFOWNY-UHFFFAOYSA-N
XLogP1.28
TPSA62.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.21
LogP ≤ 51.28
H-Bond Donors ≤ 52
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-[2-(aminomethyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-methyl-N-propylboronamidic acid?
The IUPAC name of N-[2-(aminomethyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-methyl-N-propylboronamidic acid (CID 54370099) is N-[2-(aminomethyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-methyl-N-propylboronamidic acid.
What is the SMILES notation for N-[2-(aminomethyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-methyl-N-propylboronamidic acid?
The canonical SMILES for N-[2-(aminomethyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-methyl-N-propylboronamidic acid is CCCN(B(C)O)C1CCc2nc(CN)sc2C1.
What is the InChIKey of N-[2-(aminomethyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-methyl-N-propylboronamidic acid?
The InChIKey is USOOBWBCCFOWNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22BN3OS/c1-3-6-16(13(2)17)9-4-5-10-11(7-9)18-12(8-14)15-10/h9,17H,3-8,14H2,1-2H3.
What are the key properties of N-[2-(aminomethyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-methyl-N-propylboronamidic acid?
N-[2-(aminomethyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-methyl-N-propylboronamidic acid has a molecular weight of 267.21 g/mol, XLogP of 1.28, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(aminomethyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-methyl-N-propylboronamidic acid is sourced from PubChem (CID 54370099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).