N-[(4-phenoxyphenyl)methyl]-5-phenylmethoxy-1,2-benzothiazol-3-amine

C27H22N2O2S — CID 171594897

IUPACN-[(4-phenoxyphenyl)methyl]-5-phenylmethoxy-1,2-benzothiazol-3-amine
SMILESc1ccc(COc2ccc3snc(NCc4ccc(Oc5ccccc5)cc4)c3c2)cc1
InChIInChI=1S/C27H22N2O2S/c1-3-7-21(8-4-1)19-30-24-15-16-26-25(17-24)27(29-32-26)28-18-20-11-13-23(14-12-20)31-22-9-5-2-6-10-22/h1-17H,18-19H2,(H,28,29)
InChIKeyFSIWFJOYMGJNJO-UHFFFAOYSA-N
MW438.55 g/mol
LogP7.28
Rot. Bonds8

About N-[(4-phenoxyphenyl)methyl]-5-phenylmethoxy-1,2-benzothiazol-3-amine

N-[(4-phenoxyphenyl)methyl]-5-phenylmethoxy-1,2-benzothiazol-3-amine (PubChem CID 171594897) has the molecular formula C27H22N2O2S and a molecular weight of 438.55 g/mol. Its IUPAC name is N-[(4-phenoxyphenyl)methyl]-5-phenylmethoxy-1,2-benzothiazol-3-amine.

Molecular Properties

Compound NameN-[(4-phenoxyphenyl)methyl]-5-phenylmethoxy-1,2-benzothiazol-3-amine
PubChem CID171594897
Molecular FormulaC27H22N2O2S
Molecular Weight438.55 g/mol
Exact Mass438.14
IUPAC NameN-[(4-phenoxyphenyl)methyl]-5-phenylmethoxy-1,2-benzothiazol-3-amine
SMILESc1ccc(COc2ccc3snc(NCc4ccc(Oc5ccccc5)cc4)c3c2)cc1
InChIInChI=1S/C27H22N2O2S/c1-3-7-21(8-4-1)19-30-24-15-16-26-25(17-24)27(29-32-26)28-18-20-11-13-23(14-12-20)31-22-9-5-2-6-10-22/h1-17H,18-19H2,(H,28,29)
InChIKeyFSIWFJOYMGJNJO-UHFFFAOYSA-N
XLogP7.28
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.55
LogP ≤ 57.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[4-(dibenzylamino)phenyl]methyl]-5-phenylmethoxy-1,2-benzothiazol-3-amine
CID 171594954
5-phenylmethoxy-N-[[4-[(2,4,6-trimethylphenyl)methoxy]phenyl]methyl]-1,2-benzothiazol-3-amine
CID 171594873
5-[[4-(trifluoromethyl)phenyl]methoxy]-N-[[4-(trifluoromethyl)phenyl]methyl]-1,2-benzothiazol-3-amine
CID 171594861
4-phenoxy-N-[(3-phenylmethoxyphenyl)methyl]aniline
CID 126128104
N-[[3-[(4-bromophenyl)methoxy]phenyl]methyl]-4-phenoxyaniline
CID 126117695
N-benzyl-3-phenylmethoxyaniline
CID 54801332
N-[[4-[(4-methylphenyl)methoxy]phenyl]methyl]-4-phenoxyaniline
CID 126117506
N-[[4-[(4-bromophenyl)methoxy]phenyl]methyl]-4-phenoxyaniline
CID 126117217
N-[[4-(2-phenoxyethoxy)phenyl]methyl]-3-phenylmethoxyaniline
CID 54801667
N-[(4-methoxyphenyl)methyl]-3-phenylmethoxyaniline
CID 54801333
N-[(3-phenylmethoxyphenyl)methyl]pyridin-4-amine
CID 141029302
4-(3-phenylmethoxyphenoxy)aniline
CID 89036367

Frequently Asked Questions

What is the IUPAC name of N-[(4-phenoxyphenyl)methyl]-5-phenylmethoxy-1,2-benzothiazol-3-amine?
The IUPAC name of N-[(4-phenoxyphenyl)methyl]-5-phenylmethoxy-1,2-benzothiazol-3-amine (CID 171594897) is N-[(4-phenoxyphenyl)methyl]-5-phenylmethoxy-1,2-benzothiazol-3-amine.
What is the SMILES notation for N-[(4-phenoxyphenyl)methyl]-5-phenylmethoxy-1,2-benzothiazol-3-amine?
The canonical SMILES for N-[(4-phenoxyphenyl)methyl]-5-phenylmethoxy-1,2-benzothiazol-3-amine is c1ccc(COc2ccc3snc(NCc4ccc(Oc5ccccc5)cc4)c3c2)cc1.
What is the InChIKey of N-[(4-phenoxyphenyl)methyl]-5-phenylmethoxy-1,2-benzothiazol-3-amine?
The InChIKey is FSIWFJOYMGJNJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N2O2S/c1-3-7-21(8-4-1)19-30-24-15-16-26-25(17-24)27(29-32-26)28-18-20-11-13-23(14-12-20)31-22-9-5-2-6-10-22/h1-17H,18-19H2,(H,28,29).
What are the key properties of N-[(4-phenoxyphenyl)methyl]-5-phenylmethoxy-1,2-benzothiazol-3-amine?
N-[(4-phenoxyphenyl)methyl]-5-phenylmethoxy-1,2-benzothiazol-3-amine has a molecular weight of 438.55 g/mol, XLogP of 7.28, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-phenoxyphenyl)methyl]-5-phenylmethoxy-1,2-benzothiazol-3-amine is sourced from PubChem (CID 171594897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).