3-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methylamino]-2-methylbutan-1-ol

C16H20N2O3S — CID 111448609

IUPAC3-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methylamino]-2-methylbutan-1-ol
SMILESCC(CO)C(C)NCc1csc(-c2ccc3c(c2)OCO3)n1
InChIInChI=1S/C16H20N2O3S/c1-10(7-19)11(2)17-6-13-8-22-16(18-13)12-3-4-14-15(5-12)21-9-20-14/h3-5,8,10-11,17,19H,6-7,9H2,1-2H3
InChIKeyBZDQAAIATPVRBZ-UHFFFAOYSA-N
MW320.41 g/mol
LogP2.65
Rot. Bonds6

About 3-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methylamino]-2-methylbutan-1-ol

3-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methylamino]-2-methylbutan-1-ol (PubChem CID 111448609) has the molecular formula C16H20N2O3S and a molecular weight of 320.41 g/mol. Its IUPAC name is 3-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methylamino]-2-methylbutan-1-ol.

Molecular Properties

Compound Name3-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methylamino]-2-methylbutan-1-ol
PubChem CID111448609
Molecular FormulaC16H20N2O3S
Molecular Weight320.41 g/mol
Exact Mass320.12
IUPAC Name3-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methylamino]-2-methylbutan-1-ol
SMILESCC(CO)C(C)NCc1csc(-c2ccc3c(c2)OCO3)n1
InChIInChI=1S/C16H20N2O3S/c1-10(7-19)11(2)17-6-13-8-22-16(18-13)12-3-4-14-15(5-12)21-9-20-14/h3-5,8,10-11,17,19H,6-7,9H2,1-2H3
InChIKeyBZDQAAIATPVRBZ-UHFFFAOYSA-N
XLogP2.65
TPSA63.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.41
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methylamino]-2-methylbutan-1-ol with MolForge

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Related Compounds

(3R)-3-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methylamino]-4-methylpentan-1-ol
CID 97318460
1-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-N-methylmethanamine
CID 61280300
2-methyl-3-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methylamino]butan-1-ol
CID 111448602
N-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methyl]-1-(2-methylphenyl)ethanamine
CID 119114147
2-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methylamino]-1-(4-methylphenyl)ethanol
CID 119114249
1-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methylamino]-2-methylpropan-2-ol
CID 119128590
1-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-N-ethylethanamine
CID 64542685
2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]acetic acid
CID 43327447
1-(1,3-benzodioxol-5-yl)-N-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methyl]cyclopropan-1-amine
CID 167870971
1-[1-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methyl]piperidin-4-yl]ethanol
CID 111113951
2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]acetamide
CID 75375495
N-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methyl]-1-(2-methylpropyl)piperidin-4-amine
CID 119114196

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methylamino]-2-methylbutan-1-ol?
The IUPAC name of 3-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methylamino]-2-methylbutan-1-ol (CID 111448609) is 3-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methylamino]-2-methylbutan-1-ol.
What is the SMILES notation for 3-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methylamino]-2-methylbutan-1-ol?
The canonical SMILES for 3-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methylamino]-2-methylbutan-1-ol is CC(CO)C(C)NCc1csc(-c2ccc3c(c2)OCO3)n1.
What is the InChIKey of 3-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methylamino]-2-methylbutan-1-ol?
The InChIKey is BZDQAAIATPVRBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3S/c1-10(7-19)11(2)17-6-13-8-22-16(18-13)12-3-4-14-15(5-12)21-9-20-14/h3-5,8,10-11,17,19H,6-7,9H2,1-2H3.
What are the key properties of 3-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methylamino]-2-methylbutan-1-ol?
3-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methylamino]-2-methylbutan-1-ol has a molecular weight of 320.41 g/mol, XLogP of 2.65, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methylamino]-2-methylbutan-1-ol is sourced from PubChem (CID 111448609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).