1-(1,3-benzothiazol-2-ylmethylamino)-4-methoxy-2-methylbutan-2-ol

C14H20N2O2S — CID 106255133

IUPAC1-(1,3-benzothiazol-2-ylmethylamino)-4-methoxy-2-methylbutan-2-ol
SMILESCOCCC(C)(O)CNCc1nc2ccccc2s1
InChIInChI=1S/C14H20N2O2S/c1-14(17,7-8-18-2)10-15-9-13-16-11-5-3-4-6-12(11)19-13/h3-6,15,17H,7-10H2,1-2H3
InChIKeyJQSXJAKPHIEFPU-UHFFFAOYSA-N
MW280.39 g/mol
LogP2.17
Rot. Bonds7

About 1-(1,3-benzothiazol-2-ylmethylamino)-4-methoxy-2-methylbutan-2-ol

1-(1,3-benzothiazol-2-ylmethylamino)-4-methoxy-2-methylbutan-2-ol (PubChem CID 106255133) has the molecular formula C14H20N2O2S and a molecular weight of 280.39 g/mol. Its IUPAC name is 1-(1,3-benzothiazol-2-ylmethylamino)-4-methoxy-2-methylbutan-2-ol.

Molecular Properties

Compound Name1-(1,3-benzothiazol-2-ylmethylamino)-4-methoxy-2-methylbutan-2-ol
PubChem CID106255133
Molecular FormulaC14H20N2O2S
Molecular Weight280.39 g/mol
Exact Mass280.12
IUPAC Name1-(1,3-benzothiazol-2-ylmethylamino)-4-methoxy-2-methylbutan-2-ol
SMILESCOCCC(C)(O)CNCc1nc2ccccc2s1
InChIInChI=1S/C14H20N2O2S/c1-14(17,7-8-18-2)10-15-9-13-16-11-5-3-4-6-12(11)19-13/h3-6,15,17H,7-10H2,1-2H3
InChIKeyJQSXJAKPHIEFPU-UHFFFAOYSA-N
XLogP2.17
TPSA54.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.39
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-(1,3-benzothiazol-2-ylmethylamino)-2,2-dimethylpropan-1-ol
CID 81413619
2-[(1,3-benzothiazol-2-ylmethylamino)methyl]-2-methylbutan-1-ol
CID 81411411
2-[(1,3-benzothiazol-2-ylmethylamino)methyl]-2-ethylbutan-1-ol
CID 81411514
N-(1,3-benzothiazol-2-ylmethyl)-1-methoxy-2-methylpropan-2-amine
CID 115747923
1-(1,3-benzothiazol-2-ylmethyl)-3-(2-methoxyethyl)urea
CID 47133738
N-(1,3-benzothiazol-2-ylmethyl)-2-(2-methoxyethoxy)acetamide
CID 103601969
N-(1,3-benzothiazol-2-ylmethyl)-3-chloro-4-methoxybutan-1-amine
CID 106242705
1-(1,3-benzothiazol-2-yl)-3-(2-methoxyethylamino)propan-2-ol
CID 79818238
1-(1,3-benzothiazol-2-yl)-2-methylbutan-2-ol
CID 79819076
N-(1,3-benzothiazol-2-ylmethyl)-3-ethoxypropan-1-amine
CID 60672423
4-(1,3-benzothiazol-2-ylmethylamino)butan-2-ol
CID 64912246
N-(1,3-benzothiazol-2-ylmethyl)-4-(2-methoxyethyl)piperidin-4-amine
CID 136558932

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzothiazol-2-ylmethylamino)-4-methoxy-2-methylbutan-2-ol?
The IUPAC name of 1-(1,3-benzothiazol-2-ylmethylamino)-4-methoxy-2-methylbutan-2-ol (CID 106255133) is 1-(1,3-benzothiazol-2-ylmethylamino)-4-methoxy-2-methylbutan-2-ol.
What is the SMILES notation for 1-(1,3-benzothiazol-2-ylmethylamino)-4-methoxy-2-methylbutan-2-ol?
The canonical SMILES for 1-(1,3-benzothiazol-2-ylmethylamino)-4-methoxy-2-methylbutan-2-ol is COCCC(C)(O)CNCc1nc2ccccc2s1.
What is the InChIKey of 1-(1,3-benzothiazol-2-ylmethylamino)-4-methoxy-2-methylbutan-2-ol?
The InChIKey is JQSXJAKPHIEFPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2S/c1-14(17,7-8-18-2)10-15-9-13-16-11-5-3-4-6-12(11)19-13/h3-6,15,17H,7-10H2,1-2H3.
What are the key properties of 1-(1,3-benzothiazol-2-ylmethylamino)-4-methoxy-2-methylbutan-2-ol?
1-(1,3-benzothiazol-2-ylmethylamino)-4-methoxy-2-methylbutan-2-ol has a molecular weight of 280.39 g/mol, XLogP of 2.17, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzothiazol-2-ylmethylamino)-4-methoxy-2-methylbutan-2-ol is sourced from PubChem (CID 106255133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).