N-[2-(4-butylphenoxy)ethyl]-N-phenylpyridin-2-amine;4-[4-[2-[N-(1,3-thiazol-2-yl)anilino]ethoxy]phenyl]butanoic acid

C44H48N4O4S — CID 157229734

IUPACN-[2-(4-butylphenoxy)ethyl]-N-phenylpyridin-2-amine;4-[4-[2-[N-(1,3-thiazol-2-yl)anilino]ethoxy]phenyl]butanoic acid
SMILESCCCCc1ccc(OCCN(c2ccccc2)c2ccccn2)cc1.O=C(O)CCCc1ccc(OCCN(c2ccccc2)c2nccs2)cc1
InChIInChI=1S/C23H26N2O.C21H22N2O3S/c1-2-3-9-20-13-15-22(16-14-20)26-19-18-25(21-10-5-4-6-11-21)23-12-7-8-17-24-23;24-20(25)8-4-5-17-9-11-19(12-10-17)26-15-14-23(21-22-13-16-27-21)18-6-2-1-3-7-18/h4-8,10-17H,2-3,9,18-19H2,1H3;1-3,6-7,9-13,16H,4-5,8,14-15H2,(H,24,25)
InChIKeyATYPOEPRBQDILT-UHFFFAOYSA-N
MW728.96 g/mol
LogP10.41
Rot. Bonds19

About N-[2-(4-butylphenoxy)ethyl]-N-phenylpyridin-2-amine;4-[4-[2-[N-(1,3-thiazol-2-yl)anilino]ethoxy]phenyl]butanoic acid

N-[2-(4-butylphenoxy)ethyl]-N-phenylpyridin-2-amine;4-[4-[2-[N-(1,3-thiazol-2-yl)anilino]ethoxy]phenyl]butanoic acid (PubChem CID 157229734) has the molecular formula C44H48N4O4S and a molecular weight of 728.96 g/mol. Its IUPAC name is N-[2-(4-butylphenoxy)ethyl]-N-phenylpyridin-2-amine;4-[4-[2-[N-(1,3-thiazol-2-yl)anilino]ethoxy]phenyl]butanoic acid.

Molecular Properties

Compound NameN-[2-(4-butylphenoxy)ethyl]-N-phenylpyridin-2-amine;4-[4-[2-[N-(1,3-thiazol-2-yl)anilino]ethoxy]phenyl]butanoic acid
PubChem CID157229734
Molecular FormulaC44H48N4O4S
Molecular Weight728.96 g/mol
Exact Mass728.34
IUPAC NameN-[2-(4-butylphenoxy)ethyl]-N-phenylpyridin-2-amine;4-[4-[2-[N-(1,3-thiazol-2-yl)anilino]ethoxy]phenyl]butanoic acid
SMILESCCCCc1ccc(OCCN(c2ccccc2)c2ccccn2)cc1.O=C(O)CCCc1ccc(OCCN(c2ccccc2)c2nccs2)cc1
InChIInChI=1S/C23H26N2O.C21H22N2O3S/c1-2-3-9-20-13-15-22(16-14-20)26-19-18-25(21-10-5-4-6-11-21)23-12-7-8-17-24-23;24-20(25)8-4-5-17-9-11-19(12-10-17)26-15-14-23(21-22-13-16-27-21)18-6-2-1-3-7-18/h4-8,10-17H,2-3,9,18-19H2,1H3;1-3,6-7,9-13,16H,4-5,8,14-15H2,(H,24,25)
InChIKeyATYPOEPRBQDILT-UHFFFAOYSA-N
XLogP10.41
TPSA88.02 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.96
LogP ≤ 510.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

3-(4-(4-(2-(4-Phenylthiazol-2-yl)-4-(pyridin-2-yl)butyl)benzyloxy)phenyl)propanoic acid
CID 44572033
4-{4-[2-(Phenyl-2-thiazolylamino)ethoxy]phenyl}butyric acid
CID 25109512
3-(4-(2-(Benzo[d]thiazol-2-yl(benzyl)amino)ethoxy)phenyl)propanoic acid
CID 44440925
4-[4-[2-[N-(1,3-benzothiazol-2-yl)anilino]ethoxy]phenyl]butanoic acid
CID 25109448
3-[4-[2-[1,3-Benzothiazol-2-yl(nonyl)amino]ethoxy]phenyl]propanoic acid
CID 44440924
3-[4-[2-[1,3-Benzothiazol-2-yl(pyridin-2-ylmethyl)amino]ethoxy]phenyl]propanoic acid
CID 44440926
3-[4-[2-[1,3-Benzothiazol-2-yl(2-phenylethyl)amino]ethoxy]phenyl]propanoic acid
CID 44440927
3-[2-Fluoro-4-[[4-[[(4-phenyl-1,3-thiazol-2-yl)-(2-pyridin-2-ylethyl)amino]methyl]phenyl]methoxy]phenyl]propanoic acid
CID 23143312
Ethyl 3-{2-fluoro-4-[(4-{[(4-phenyl-1,3-thiazol-2-yl) (2-pyridin-2-ylethyl)amino]methyl}benzyl)oxy]phenyl}-propanoate
CID 23143320
(3R)-3-benzyl-4-[[4-[5-(fluoromethoxy)-2-(4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-7-yl)phenyl]-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid
CID 53304177
3-Benzyl-4-[[4-[5-(fluoromethoxy)-2-(4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-7-yl)phenyl]-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid
CID 67393420
(2S)-N-[2-[2-(dimethylamino)ethoxy]-5-(2-methyl-4-pyridinyl)phenyl]-2-[methyl(1,3-thiazol-4-yl)amino]-3-phenylpropanamide;2,2,2-trifluoroacetic acid
CID 67497098

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-butylphenoxy)ethyl]-N-phenylpyridin-2-amine;4-[4-[2-[N-(1,3-thiazol-2-yl)anilino]ethoxy]phenyl]butanoic acid?
The IUPAC name of N-[2-(4-butylphenoxy)ethyl]-N-phenylpyridin-2-amine;4-[4-[2-[N-(1,3-thiazol-2-yl)anilino]ethoxy]phenyl]butanoic acid (CID 157229734) is N-[2-(4-butylphenoxy)ethyl]-N-phenylpyridin-2-amine;4-[4-[2-[N-(1,3-thiazol-2-yl)anilino]ethoxy]phenyl]butanoic acid.
What is the SMILES notation for N-[2-(4-butylphenoxy)ethyl]-N-phenylpyridin-2-amine;4-[4-[2-[N-(1,3-thiazol-2-yl)anilino]ethoxy]phenyl]butanoic acid?
The canonical SMILES for N-[2-(4-butylphenoxy)ethyl]-N-phenylpyridin-2-amine;4-[4-[2-[N-(1,3-thiazol-2-yl)anilino]ethoxy]phenyl]butanoic acid is CCCCc1ccc(OCCN(c2ccccc2)c2ccccn2)cc1.O=C(O)CCCc1ccc(OCCN(c2ccccc2)c2nccs2)cc1.
What is the InChIKey of N-[2-(4-butylphenoxy)ethyl]-N-phenylpyridin-2-amine;4-[4-[2-[N-(1,3-thiazol-2-yl)anilino]ethoxy]phenyl]butanoic acid?
The InChIKey is ATYPOEPRBQDILT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O.C21H22N2O3S/c1-2-3-9-20-13-15-22(16-14-20)26-19-18-25(21-10-5-4-6-11-21)23-12-7-8-17-24-23;24-20(25)8-4-5-17-9-11-19(12-10-17)26-15-14-23(21-22-13-16-27-21)18-6-2-1-3-7-18/h4-8,10-17H,2-3,9,18-19H2,1H3;1-3,6-7,9-13,16H,4-5,8,14-15H2,(H,24,25).
What are the key properties of N-[2-(4-butylphenoxy)ethyl]-N-phenylpyridin-2-amine;4-[4-[2-[N-(1,3-thiazol-2-yl)anilino]ethoxy]phenyl]butanoic acid?
N-[2-(4-butylphenoxy)ethyl]-N-phenylpyridin-2-amine;4-[4-[2-[N-(1,3-thiazol-2-yl)anilino]ethoxy]phenyl]butanoic acid has a molecular weight of 728.96 g/mol, XLogP of 10.41, 19 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-butylphenoxy)ethyl]-N-phenylpyridin-2-amine;4-[4-[2-[N-(1,3-thiazol-2-yl)anilino]ethoxy]phenyl]butanoic acid is sourced from PubChem (CID 157229734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).