5-phenylmethoxy-N-[[4-[(2,4,6-trimethylphenyl)methoxy]phenyl]methyl]-1,2-benzothiazol-3-amine

C31H30N2O2S — CID 171594873

IUPAC5-phenylmethoxy-N-[[4-[(2,4,6-trimethylphenyl)methoxy]phenyl]methyl]-1,2-benzothiazol-3-amine
SMILESCc1cc(C)c(COc2ccc(CNc3nsc4ccc(OCc5ccccc5)cc34)cc2)c(C)c1
InChIInChI=1S/C31H30N2O2S/c1-21-15-22(2)29(23(3)16-21)20-35-26-11-9-24(10-12-26)18-32-31-28-17-27(13-14-30(28)36-33-31)34-19-25-7-5-4-6-8-25/h4-17H,18-20H2,1-3H3,(H,32,33)
InChIKeyGDWFKHNCTJNAST-UHFFFAOYSA-N
MW494.66 g/mol
LogP7.99
Rot. Bonds9

About 5-phenylmethoxy-N-[[4-[(2,4,6-trimethylphenyl)methoxy]phenyl]methyl]-1,2-benzothiazol-3-amine

5-phenylmethoxy-N-[[4-[(2,4,6-trimethylphenyl)methoxy]phenyl]methyl]-1,2-benzothiazol-3-amine (PubChem CID 171594873) has the molecular formula C31H30N2O2S and a molecular weight of 494.66 g/mol. Its IUPAC name is 5-phenylmethoxy-N-[[4-[(2,4,6-trimethylphenyl)methoxy]phenyl]methyl]-1,2-benzothiazol-3-amine.

Molecular Properties

Compound Name5-phenylmethoxy-N-[[4-[(2,4,6-trimethylphenyl)methoxy]phenyl]methyl]-1,2-benzothiazol-3-amine
PubChem CID171594873
Molecular FormulaC31H30N2O2S
Molecular Weight494.66 g/mol
Exact Mass494.20
IUPAC Name5-phenylmethoxy-N-[[4-[(2,4,6-trimethylphenyl)methoxy]phenyl]methyl]-1,2-benzothiazol-3-amine
SMILESCc1cc(C)c(COc2ccc(CNc3nsc4ccc(OCc5ccccc5)cc34)cc2)c(C)c1
InChIInChI=1S/C31H30N2O2S/c1-21-15-22(2)29(23(3)16-21)20-35-26-11-9-24(10-12-26)18-32-31-28-17-27(13-14-30(28)36-33-31)34-19-25-7-5-4-6-8-25/h4-17H,18-20H2,1-3H3,(H,32,33)
InChIKeyGDWFKHNCTJNAST-UHFFFAOYSA-N
XLogP7.99
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.66
LogP ≤ 57.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(4-phenoxyphenyl)methyl]-5-phenylmethoxy-1,2-benzothiazol-3-amine
CID 171594897
N-[[4-(dibenzylamino)phenyl]methyl]-5-phenylmethoxy-1,2-benzothiazol-3-amine
CID 171594954
5-[[4-(trifluoromethyl)phenyl]methoxy]-N-[[4-(trifluoromethyl)phenyl]methyl]-1,2-benzothiazol-3-amine
CID 171594861
2-fluoro-4-methyl-N-[(4-phenylmethoxyphenyl)methyl]aniline
CID 113221978
N-[(4-phenylmethoxyphenyl)methyl]thiophen-3-amine
CID 66350789
1-[4-[[4-[(E)-2-[dimethyl(phenyl)silyl]ethenyl]phenyl]methoxy]phenyl]-N-[(2,4,6-trimethylphenyl)methyl]methanamine
CID 102466703
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2-(4-phenylmethoxyphenoxy)acetamide
CID 7926935
N-[[4-[(4-methylphenyl)methoxy]phenyl]methyl]-4-phenoxyaniline
CID 126117506
N-[[4-(2-phenoxyethoxy)phenyl]methyl]-3-phenylmethoxyaniline
CID 54801667
1-(4-methylphenyl)-N-[(4-phenylmethoxyphenyl)methyl]ethanamine
CID 22483118
N-[(4-methoxyphenyl)methyl]-6-phenylmethoxynaphthalen-2-amine
CID 25139545
N-[(4-methoxyphenyl)methyl]-3-phenylmethoxyaniline
CID 54801333

Frequently Asked Questions

What is the IUPAC name of 5-phenylmethoxy-N-[[4-[(2,4,6-trimethylphenyl)methoxy]phenyl]methyl]-1,2-benzothiazol-3-amine?
The IUPAC name of 5-phenylmethoxy-N-[[4-[(2,4,6-trimethylphenyl)methoxy]phenyl]methyl]-1,2-benzothiazol-3-amine (CID 171594873) is 5-phenylmethoxy-N-[[4-[(2,4,6-trimethylphenyl)methoxy]phenyl]methyl]-1,2-benzothiazol-3-amine.
What is the SMILES notation for 5-phenylmethoxy-N-[[4-[(2,4,6-trimethylphenyl)methoxy]phenyl]methyl]-1,2-benzothiazol-3-amine?
The canonical SMILES for 5-phenylmethoxy-N-[[4-[(2,4,6-trimethylphenyl)methoxy]phenyl]methyl]-1,2-benzothiazol-3-amine is Cc1cc(C)c(COc2ccc(CNc3nsc4ccc(OCc5ccccc5)cc34)cc2)c(C)c1.
What is the InChIKey of 5-phenylmethoxy-N-[[4-[(2,4,6-trimethylphenyl)methoxy]phenyl]methyl]-1,2-benzothiazol-3-amine?
The InChIKey is GDWFKHNCTJNAST-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N2O2S/c1-21-15-22(2)29(23(3)16-21)20-35-26-11-9-24(10-12-26)18-32-31-28-17-27(13-14-30(28)36-33-31)34-19-25-7-5-4-6-8-25/h4-17H,18-20H2,1-3H3,(H,32,33).
What are the key properties of 5-phenylmethoxy-N-[[4-[(2,4,6-trimethylphenyl)methoxy]phenyl]methyl]-1,2-benzothiazol-3-amine?
5-phenylmethoxy-N-[[4-[(2,4,6-trimethylphenyl)methoxy]phenyl]methyl]-1,2-benzothiazol-3-amine has a molecular weight of 494.66 g/mol, XLogP of 7.99, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenylmethoxy-N-[[4-[(2,4,6-trimethylphenyl)methoxy]phenyl]methyl]-1,2-benzothiazol-3-amine is sourced from PubChem (CID 171594873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).