4-[(3,4-difluorophenyl)methyl]-N-(4-octoxyphenyl)-1,3-thiazol-2-amine;ethane

C26H34F2N2OS — CID 143328801

IUPAC4-[(3,4-difluorophenyl)methyl]-N-(4-octoxyphenyl)-1,3-thiazol-2-amine;ethane
SMILESCC.CCCCCCCCOc1ccc(Nc2nc(Cc3ccc(F)c(F)c3)cs2)cc1
InChIInChI=1S/C24H28F2N2OS.C2H6/c1-2-3-4-5-6-7-14-29-21-11-9-19(10-12-21)27-24-28-20(17-30-24)15-18-8-13-22(25)23(26)16-18;1-2/h8-13,16-17H,2-7,14-15H2,1H3,(H,27,28);1-2H3
InChIKeyQKMCQGQEDYNWHB-UHFFFAOYSA-N
MW460.63 g/mol
LogP8.52
Rot. Bonds12

About 4-[(3,4-difluorophenyl)methyl]-N-(4-octoxyphenyl)-1,3-thiazol-2-amine;ethane

4-[(3,4-difluorophenyl)methyl]-N-(4-octoxyphenyl)-1,3-thiazol-2-amine;ethane (PubChem CID 143328801) has the molecular formula C26H34F2N2OS and a molecular weight of 460.63 g/mol. Its IUPAC name is 4-[(3,4-difluorophenyl)methyl]-N-(4-octoxyphenyl)-1,3-thiazol-2-amine;ethane.

Molecular Properties

Compound Name4-[(3,4-difluorophenyl)methyl]-N-(4-octoxyphenyl)-1,3-thiazol-2-amine;ethane
PubChem CID143328801
Molecular FormulaC26H34F2N2OS
Molecular Weight460.63 g/mol
Exact Mass460.24
IUPAC Name4-[(3,4-difluorophenyl)methyl]-N-(4-octoxyphenyl)-1,3-thiazol-2-amine;ethane
SMILESCC.CCCCCCCCOc1ccc(Nc2nc(Cc3ccc(F)c(F)c3)cs2)cc1
InChIInChI=1S/C24H28F2N2OS.C2H6/c1-2-3-4-5-6-7-14-29-21-11-9-19(10-12-21)27-24-28-20(17-30-24)15-18-8-13-22(25)23(26)16-18;1-2/h8-13,16-17H,2-7,14-15H2,1H3,(H,27,28);1-2H3
InChIKeyQKMCQGQEDYNWHB-UHFFFAOYSA-N
XLogP8.52
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.63
LogP ≤ 58.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-benzyl-N-(4-heptylphenyl)-1,3-thiazol-2-amine
CID 58791246
4-(3,4-difluorophenyl)-N-(6-octoxy-3-pyridinyl)-1,3-thiazol-2-amine
CID 58791205
3-[2-(4-heptoxyanilino)-1,3-thiazol-4-yl]phenol
CID 58791613
ethyl 1-[[2-(4-octoxyanilino)-1,3-thiazol-4-yl]methyl]piperidine-4-carboxylate
CID 58791824
4-[(4-cycloheptylpiperazin-1-yl)methyl]-N-(4-octoxyphenyl)-1,3-thiazol-2-amine
CID 58791843
4-decoxy-N-(4-decoxyphenyl)aniline
CID 19796048
4-N-[4-[(4-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-1-N-methyl-1-N-pentyl-2-(trifluoromethyl)benzene-1,4-diamine
CID 58791923
2-(4-butoxyanilino)-1,3-thiazole-4-carboxylic acid
CID 82030619
4-(1-hydroxypyridin-1-ium-3-yl)-N-(4-octoxyphenyl)-1,3-thiazol-2-amine
CID 143328585
4-(2,4-difluorophenyl)-N-(4-pentylphenyl)-1,3-thiazol-2-amine
CID 87078108
4-(3a,7a-dihydro-1,3-benzothiazol-2-yl)-N-(4-octoxyphenyl)-1,3-thiazol-2-amine
CID 87431290
1,2-difluoro-4-[2-(4-hexoxyphenyl)ethynyl]benzene
CID 67858071

Frequently Asked Questions

What is the IUPAC name of 4-[(3,4-difluorophenyl)methyl]-N-(4-octoxyphenyl)-1,3-thiazol-2-amine;ethane?
The IUPAC name of 4-[(3,4-difluorophenyl)methyl]-N-(4-octoxyphenyl)-1,3-thiazol-2-amine;ethane (CID 143328801) is 4-[(3,4-difluorophenyl)methyl]-N-(4-octoxyphenyl)-1,3-thiazol-2-amine;ethane.
What is the SMILES notation for 4-[(3,4-difluorophenyl)methyl]-N-(4-octoxyphenyl)-1,3-thiazol-2-amine;ethane?
The canonical SMILES for 4-[(3,4-difluorophenyl)methyl]-N-(4-octoxyphenyl)-1,3-thiazol-2-amine;ethane is CC.CCCCCCCCOc1ccc(Nc2nc(Cc3ccc(F)c(F)c3)cs2)cc1.
What is the InChIKey of 4-[(3,4-difluorophenyl)methyl]-N-(4-octoxyphenyl)-1,3-thiazol-2-amine;ethane?
The InChIKey is QKMCQGQEDYNWHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F2N2OS.C2H6/c1-2-3-4-5-6-7-14-29-21-11-9-19(10-12-21)27-24-28-20(17-30-24)15-18-8-13-22(25)23(26)16-18;1-2/h8-13,16-17H,2-7,14-15H2,1H3,(H,27,28);1-2H3.
What are the key properties of 4-[(3,4-difluorophenyl)methyl]-N-(4-octoxyphenyl)-1,3-thiazol-2-amine;ethane?
4-[(3,4-difluorophenyl)methyl]-N-(4-octoxyphenyl)-1,3-thiazol-2-amine;ethane has a molecular weight of 460.63 g/mol, XLogP of 8.52, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,4-difluorophenyl)methyl]-N-(4-octoxyphenyl)-1,3-thiazol-2-amine;ethane is sourced from PubChem (CID 143328801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).