N-[(2-bromoimidazo[2,1-b][1,3]thiazol-5-yl)methyl]-1-(2,2-dimethyl-1,3-benzodioxol-5-yl)methanamine

C16H16BrN3O2S — CID 166362462

IUPACN-[(2-bromoimidazo[2,1-b][1,3]thiazol-5-yl)methyl]-1-(2,2-dimethyl-1,3-benzodioxol-5-yl)methanamine
SMILESCC1(C)Oc2ccc(CNCc3cnc4sc(Br)cn34)cc2O1
InChIInChI=1S/C16H16BrN3O2S/c1-16(2)21-12-4-3-10(5-13(12)22-16)6-18-7-11-8-19-15-20(11)9-14(17)23-15/h3-5,8-9,18H,6-7H2,1-2H3
InChIKeyZUEHMZHHFIWGGZ-UHFFFAOYSA-N
MW394.29 g/mol
LogP3.96
Rot. Bonds4

About N-[(2-bromoimidazo[2,1-b][1,3]thiazol-5-yl)methyl]-1-(2,2-dimethyl-1,3-benzodioxol-5-yl)methanamine

N-[(2-bromoimidazo[2,1-b][1,3]thiazol-5-yl)methyl]-1-(2,2-dimethyl-1,3-benzodioxol-5-yl)methanamine (PubChem CID 166362462) has the molecular formula C16H16BrN3O2S and a molecular weight of 394.29 g/mol. Its IUPAC name is N-[(2-bromoimidazo[2,1-b][1,3]thiazol-5-yl)methyl]-1-(2,2-dimethyl-1,3-benzodioxol-5-yl)methanamine.

Molecular Properties

Compound NameN-[(2-bromoimidazo[2,1-b][1,3]thiazol-5-yl)methyl]-1-(2,2-dimethyl-1,3-benzodioxol-5-yl)methanamine
PubChem CID166362462
Molecular FormulaC16H16BrN3O2S
Molecular Weight394.29 g/mol
Exact Mass393.01
IUPAC NameN-[(2-bromoimidazo[2,1-b][1,3]thiazol-5-yl)methyl]-1-(2,2-dimethyl-1,3-benzodioxol-5-yl)methanamine
SMILESCC1(C)Oc2ccc(CNCc3cnc4sc(Br)cn34)cc2O1
InChIInChI=1S/C16H16BrN3O2S/c1-16(2)21-12-4-3-10(5-13(12)22-16)6-18-7-11-8-19-15-20(11)9-14(17)23-15/h3-5,8-9,18H,6-7H2,1-2H3
InChIKeyZUEHMZHHFIWGGZ-UHFFFAOYSA-N
XLogP3.96
TPSA47.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.29
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[[3-(2-methylpropyl)imidazol-4-yl]methyl]methanamine
CID 131929926
N-[(3-bromo-4-fluorophenyl)methyl]-2,2-dimethyl-1,3-benzodioxol-5-amine
CID 43676307
1-(2,2-dimethyl-3H-1-benzofuran-5-yl)-N-[(2-methyl-1,3-thiazol-5-yl)methyl]methanamine
CID 63270765
N-[(2,2-dimethyl-1,3-benzodioxol-5-yl)methyl]-2-[3-(trifluoromethyl)phenyl]ethanamine
CID 69346752
N-[(2-ethyl-1,3-thiazol-5-yl)methyl]-2,2-dimethyl-1,3-benzodioxol-5-amine
CID 60982260
N-[(2-bromoimidazo[2,1-b][1,3]thiazol-5-yl)methyl]-1-[1-(cyclobutylmethyl)pyrazol-4-yl]ethanamine
CID 166306023
2-(2,2-dimethyl-1,3-benzodioxol-5-yl)ethyl-trimethoxysilane
CID 170900368
N-[(2,2-dimethyl-1,3-benzodioxol-5-yl)methyl]quinoline-6-carboxamide
CID 143817195
1-(1,3-benzodioxol-5-yl)-N-[(5-bromothiophen-2-yl)methyl]methanamine
CID 28650039
3-(2,2-dimethyl-1,3-benzodioxol-5-yl)propan-1-ol
CID 102448955
N-[(4-ethylphenyl)methyl]-2,2-dimethyl-1,3-benzodioxol-5-amine
CID 43676245
O-[2-(2,2-dimethyl-1,3-benzodioxol-5-yl)ethyl]hydroxylamine
CID 117298603

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromoimidazo[2,1-b][1,3]thiazol-5-yl)methyl]-1-(2,2-dimethyl-1,3-benzodioxol-5-yl)methanamine?
The IUPAC name of N-[(2-bromoimidazo[2,1-b][1,3]thiazol-5-yl)methyl]-1-(2,2-dimethyl-1,3-benzodioxol-5-yl)methanamine (CID 166362462) is N-[(2-bromoimidazo[2,1-b][1,3]thiazol-5-yl)methyl]-1-(2,2-dimethyl-1,3-benzodioxol-5-yl)methanamine.
What is the SMILES notation for N-[(2-bromoimidazo[2,1-b][1,3]thiazol-5-yl)methyl]-1-(2,2-dimethyl-1,3-benzodioxol-5-yl)methanamine?
The canonical SMILES for N-[(2-bromoimidazo[2,1-b][1,3]thiazol-5-yl)methyl]-1-(2,2-dimethyl-1,3-benzodioxol-5-yl)methanamine is CC1(C)Oc2ccc(CNCc3cnc4sc(Br)cn34)cc2O1.
What is the InChIKey of N-[(2-bromoimidazo[2,1-b][1,3]thiazol-5-yl)methyl]-1-(2,2-dimethyl-1,3-benzodioxol-5-yl)methanamine?
The InChIKey is ZUEHMZHHFIWGGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrN3O2S/c1-16(2)21-12-4-3-10(5-13(12)22-16)6-18-7-11-8-19-15-20(11)9-14(17)23-15/h3-5,8-9,18H,6-7H2,1-2H3.
What are the key properties of N-[(2-bromoimidazo[2,1-b][1,3]thiazol-5-yl)methyl]-1-(2,2-dimethyl-1,3-benzodioxol-5-yl)methanamine?
N-[(2-bromoimidazo[2,1-b][1,3]thiazol-5-yl)methyl]-1-(2,2-dimethyl-1,3-benzodioxol-5-yl)methanamine has a molecular weight of 394.29 g/mol, XLogP of 3.96, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromoimidazo[2,1-b][1,3]thiazol-5-yl)methyl]-1-(2,2-dimethyl-1,3-benzodioxol-5-yl)methanamine is sourced from PubChem (CID 166362462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).