N-[[4-(4-methoxyphenyl)phenyl]methyl]-N'-[6-(trifluoromethyl)-1,2-benzothiazol-3-yl]propane-1,3-diamine

C25H24F3N3OS — CID 58727227

IUPACN-[[4-(4-methoxyphenyl)phenyl]methyl]-N'-[6-(trifluoromethyl)-1,2-benzothiazol-3-yl]propane-1,3-diamine
SMILESCOc1ccc(-c2ccc(CNCCCNc3nsc4cc(C(F)(F)F)ccc34)cc2)cc1
InChIInChI=1S/C25H24F3N3OS/c1-32-21-10-7-19(8-11-21)18-5-3-17(4-6-18)16-29-13-2-14-30-24-22-12-9-20(25(26,27)28)15-23(22)33-31-24/h3-12,15,29H,2,13-14,16H2,1H3,(H,30,31)
InChIKeyBLXJWVCKDBZPIZ-UHFFFAOYSA-N
MW471.55 g/mol
LogP6.58
Rot. Bonds9

About N-[[4-(4-methoxyphenyl)phenyl]methyl]-N'-[6-(trifluoromethyl)-1,2-benzothiazol-3-yl]propane-1,3-diamine

N-[[4-(4-methoxyphenyl)phenyl]methyl]-N'-[6-(trifluoromethyl)-1,2-benzothiazol-3-yl]propane-1,3-diamine (PubChem CID 58727227) has the molecular formula C25H24F3N3OS and a molecular weight of 471.55 g/mol. Its IUPAC name is N-[[4-(4-methoxyphenyl)phenyl]methyl]-N'-[6-(trifluoromethyl)-1,2-benzothiazol-3-yl]propane-1,3-diamine.

Molecular Properties

Compound NameN-[[4-(4-methoxyphenyl)phenyl]methyl]-N'-[6-(trifluoromethyl)-1,2-benzothiazol-3-yl]propane-1,3-diamine
PubChem CID58727227
Molecular FormulaC25H24F3N3OS
Molecular Weight471.55 g/mol
Exact Mass471.16
IUPAC NameN-[[4-(4-methoxyphenyl)phenyl]methyl]-N'-[6-(trifluoromethyl)-1,2-benzothiazol-3-yl]propane-1,3-diamine
SMILESCOc1ccc(-c2ccc(CNCCCNc3nsc4cc(C(F)(F)F)ccc34)cc2)cc1
InChIInChI=1S/C25H24F3N3OS/c1-32-21-10-7-19(8-11-21)18-5-3-17(4-6-18)16-29-13-2-14-30-24-22-12-9-20(25(26,27)28)15-23(22)33-31-24/h3-12,15,29H,2,13-14,16H2,1H3,(H,30,31)
InChIKeyBLXJWVCKDBZPIZ-UHFFFAOYSA-N
XLogP6.58
TPSA46.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.55
LogP ≤ 56.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N'-[5-(4-methoxyphenyl)-1,2-benzothiazol-3-yl]-N-[[4-(4-methoxyphenyl)phenyl]methyl]propane-1,3-diamine
CID 58727091
4-(4-methoxyphenyl)-N-[3-[(6-sulfamoyl-1,2-benzothiazol-3-yl)amino]propyl]benzamide
CID 58727007
N-[(4-methoxyphenyl)methyl]-1-[4-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]methanamine
CID 44524536
N-[3-(1,2-benzothiazol-3-ylamino)propyl]-4-(4-methoxyphenyl)benzenesulfonamide
CID 58727038
5-[[4-(trifluoromethyl)phenyl]methoxy]-N-[[4-(trifluoromethyl)phenyl]methyl]-1,2-benzothiazol-3-amine
CID 171594861
7-bromo-N-[(4-methoxyphenyl)methyl]-4-[4-(trifluoromethyl)phenyl]isoquinolin-1-amine
CID 156785628
7-methoxy-N-[(4-methylphenyl)methyl]-2-(trifluoromethyl)quinazolin-4-amine
CID 110431386
N'-[(4-methoxyphenyl)methyl]-N-[2-[(4-methoxyphenyl)methylamino]ethyl]ethane-1,2-diamine;hydrochloride
CID 54604345
N-[3-(1,2-benzothiazol-3-ylamino)propyl]-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide
CID 57436494
2-[(4-methoxyphenyl)methylamino]ethanol;hydrochloride
CID 17292349
N-[(4-methoxyphenyl)methyl]-5-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-amine
CID 169322272
N'-tert-butyl-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]ethane-1,2-diamine
CID 20601070

Frequently Asked Questions

What is the IUPAC name of N-[[4-(4-methoxyphenyl)phenyl]methyl]-N'-[6-(trifluoromethyl)-1,2-benzothiazol-3-yl]propane-1,3-diamine?
The IUPAC name of N-[[4-(4-methoxyphenyl)phenyl]methyl]-N'-[6-(trifluoromethyl)-1,2-benzothiazol-3-yl]propane-1,3-diamine (CID 58727227) is N-[[4-(4-methoxyphenyl)phenyl]methyl]-N'-[6-(trifluoromethyl)-1,2-benzothiazol-3-yl]propane-1,3-diamine.
What is the SMILES notation for N-[[4-(4-methoxyphenyl)phenyl]methyl]-N'-[6-(trifluoromethyl)-1,2-benzothiazol-3-yl]propane-1,3-diamine?
The canonical SMILES for N-[[4-(4-methoxyphenyl)phenyl]methyl]-N'-[6-(trifluoromethyl)-1,2-benzothiazol-3-yl]propane-1,3-diamine is COc1ccc(-c2ccc(CNCCCNc3nsc4cc(C(F)(F)F)ccc34)cc2)cc1.
What is the InChIKey of N-[[4-(4-methoxyphenyl)phenyl]methyl]-N'-[6-(trifluoromethyl)-1,2-benzothiazol-3-yl]propane-1,3-diamine?
The InChIKey is BLXJWVCKDBZPIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3N3OS/c1-32-21-10-7-19(8-11-21)18-5-3-17(4-6-18)16-29-13-2-14-30-24-22-12-9-20(25(26,27)28)15-23(22)33-31-24/h3-12,15,29H,2,13-14,16H2,1H3,(H,30,31).
What are the key properties of N-[[4-(4-methoxyphenyl)phenyl]methyl]-N'-[6-(trifluoromethyl)-1,2-benzothiazol-3-yl]propane-1,3-diamine?
N-[[4-(4-methoxyphenyl)phenyl]methyl]-N'-[6-(trifluoromethyl)-1,2-benzothiazol-3-yl]propane-1,3-diamine has a molecular weight of 471.55 g/mol, XLogP of 6.58, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(4-methoxyphenyl)phenyl]methyl]-N'-[6-(trifluoromethyl)-1,2-benzothiazol-3-yl]propane-1,3-diamine is sourced from PubChem (CID 58727227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).