N-(2,1,3-benzothiadiazol-4-ylmethyl)-N-[(2-bromo-4-methylphenyl)methyl]-1-(oxolan-2-yl)methanamine

C20H22BrN3OS — CID 166383410

IUPACN-(2,1,3-benzothiadiazol-4-ylmethyl)-N-[(2-bromo-4-methylphenyl)methyl]-1-(oxolan-2-yl)methanamine
SMILESCc1ccc(CN(Cc2cccc3nsnc23)CC2CCCO2)c(Br)c1
InChIInChI=1S/C20H22BrN3OS/c1-14-7-8-15(18(21)10-14)11-24(13-17-5-3-9-25-17)12-16-4-2-6-19-20(16)23-26-22-19/h2,4,6-8,10,17H,3,5,9,11-13H2,1H3
InChIKeyHXRSOOHCXINATK-UHFFFAOYSA-N
MW432.39 g/mol
LogP4.94
Rot. Bonds6

About N-(2,1,3-benzothiadiazol-4-ylmethyl)-N-[(2-bromo-4-methylphenyl)methyl]-1-(oxolan-2-yl)methanamine

N-(2,1,3-benzothiadiazol-4-ylmethyl)-N-[(2-bromo-4-methylphenyl)methyl]-1-(oxolan-2-yl)methanamine (PubChem CID 166383410) has the molecular formula C20H22BrN3OS and a molecular weight of 432.39 g/mol. Its IUPAC name is N-(2,1,3-benzothiadiazol-4-ylmethyl)-N-[(2-bromo-4-methylphenyl)methyl]-1-(oxolan-2-yl)methanamine.

Molecular Properties

Compound NameN-(2,1,3-benzothiadiazol-4-ylmethyl)-N-[(2-bromo-4-methylphenyl)methyl]-1-(oxolan-2-yl)methanamine
PubChem CID166383410
Molecular FormulaC20H22BrN3OS
Molecular Weight432.39 g/mol
Exact Mass431.07
IUPAC NameN-(2,1,3-benzothiadiazol-4-ylmethyl)-N-[(2-bromo-4-methylphenyl)methyl]-1-(oxolan-2-yl)methanamine
SMILESCc1ccc(CN(Cc2cccc3nsnc23)CC2CCCO2)c(Br)c1
InChIInChI=1S/C20H22BrN3OS/c1-14-7-8-15(18(21)10-14)11-24(13-17-5-3-9-25-17)12-16-4-2-6-19-20(16)23-26-22-19/h2,4,6-8,10,17H,3,5,9,11-13H2,1H3
InChIKeyHXRSOOHCXINATK-UHFFFAOYSA-N
XLogP4.94
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.39
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze N-(2,1,3-benzothiadiazol-4-ylmethyl)-N-[(2-bromo-4-methylphenyl)methyl]-1-(oxolan-2-yl)methanamine with MolForge

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Related Compounds

N-[(2-bromo-4-methylphenyl)methyl]-N-[(3-methylbenzotriazol-4-yl)methyl]-1-(oxolan-2-yl)methanamine
CID 167942623
N-[(2-bromo-4-methylphenyl)methyl]-N-[[2-(3-methyl-1,2-oxazol-5-yl)phenyl]methyl]-1-(oxolan-2-yl)methanamine
CID 166383445
N-[(2-bromo-4-methylphenyl)methyl]-N-[(8-fluoroquinolin-2-yl)methyl]-1-(oxolan-2-yl)methanamine
CID 167895372
N-[(2-bromo-4-methylphenyl)methyl]-N-(oxolan-2-ylmethyl)-1-spiro[2.5]octan-7-ylmethanamine
CID 166383497
N-[(2-bromo-4-methylphenyl)methyl]-N-[(4-fluoro-1-benzofuran-7-yl)methyl]-1-(oxolan-2-yl)methanamine
CID 166383461
N-[(2-bromo-4-methylphenyl)methyl]-N-[[2-(4-fluorophenyl)cyclopropyl]methyl]-1-(oxolan-2-yl)methanamine
CID 166383462
N-[(2-bromo-4-fluorophenyl)methyl]-N-(oxolan-2-ylmethyl)ethanamine
CID 47646762
N-[(2-methoxyphenyl)methyl]-N-[(3-methylphenyl)methyl]-1-(oxolan-2-yl)methanamine
CID 60500846
N-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]-2,1,3-benzothiadiazole-4-sulfonamide
CID 1170056
N'-[(2-methylphenyl)methyl]-N'-(oxolan-2-ylmethyl)ethane-1,2-diamine
CID 112501596
N-[(3-bromophenyl)methyl]-N-(oxolan-2-ylmethyl)ethanamine
CID 47646761
2-[[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl-(oxolan-2-ylmethyl)amino]methyl]phenol
CID 78820897

Frequently Asked Questions

What is the IUPAC name of N-(2,1,3-benzothiadiazol-4-ylmethyl)-N-[(2-bromo-4-methylphenyl)methyl]-1-(oxolan-2-yl)methanamine?
The IUPAC name of N-(2,1,3-benzothiadiazol-4-ylmethyl)-N-[(2-bromo-4-methylphenyl)methyl]-1-(oxolan-2-yl)methanamine (CID 166383410) is N-(2,1,3-benzothiadiazol-4-ylmethyl)-N-[(2-bromo-4-methylphenyl)methyl]-1-(oxolan-2-yl)methanamine.
What is the SMILES notation for N-(2,1,3-benzothiadiazol-4-ylmethyl)-N-[(2-bromo-4-methylphenyl)methyl]-1-(oxolan-2-yl)methanamine?
The canonical SMILES for N-(2,1,3-benzothiadiazol-4-ylmethyl)-N-[(2-bromo-4-methylphenyl)methyl]-1-(oxolan-2-yl)methanamine is Cc1ccc(CN(Cc2cccc3nsnc23)CC2CCCO2)c(Br)c1.
What is the InChIKey of N-(2,1,3-benzothiadiazol-4-ylmethyl)-N-[(2-bromo-4-methylphenyl)methyl]-1-(oxolan-2-yl)methanamine?
The InChIKey is HXRSOOHCXINATK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrN3OS/c1-14-7-8-15(18(21)10-14)11-24(13-17-5-3-9-25-17)12-16-4-2-6-19-20(16)23-26-22-19/h2,4,6-8,10,17H,3,5,9,11-13H2,1H3.
What are the key properties of N-(2,1,3-benzothiadiazol-4-ylmethyl)-N-[(2-bromo-4-methylphenyl)methyl]-1-(oxolan-2-yl)methanamine?
N-(2,1,3-benzothiadiazol-4-ylmethyl)-N-[(2-bromo-4-methylphenyl)methyl]-1-(oxolan-2-yl)methanamine has a molecular weight of 432.39 g/mol, XLogP of 4.94, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,1,3-benzothiadiazol-4-ylmethyl)-N-[(2-bromo-4-methylphenyl)methyl]-1-(oxolan-2-yl)methanamine is sourced from PubChem (CID 166383410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).