[4-[2-methyl-6-[2-[[4-[2-[4-methylsulfonyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-2-pyridinyl]oxy]ethyl]-4-pyridinyl]-2-[4-methylsulfonyl-3-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]methanol

C36H30F6N6O6S4 — CID 164587789

IUPAC[4-[2-methyl-6-[2-[[4-[2-[4-methylsulfonyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-2-pyridinyl]oxy]ethyl]-4-pyridinyl]-2-[4-methylsulfonyl-3-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]methanol
SMILESCc1cc(-c2nc(Nc3ccc(S(C)(=O)=O)c(C(F)(F)F)c3)sc2CO)cc(CCOc2cc(-c3csc(Nc4ccc(S(C)(=O)=O)c(C(F)(F)F)c4)n3)ccn2)n1
InChIInChI=1S/C36H30F6N6O6S4/c1-19-12-21(32-28(17-49)56-34(48-32)46-23-5-7-30(58(3,52)53)26(16-23)36(40,41)42)13-24(44-19)9-11-54-31-14-20(8-10-43-31)27-18-55-33(47-27)45-22-4-6-29(57(2,50)51)25(15-22)35(37,38)39/h4-8,10,12-16,18,49H,9,11,17H2,1-3H3,(H,45,47)(H,46,48)
InChIKeyXOXKOVQRWGHNKC-UHFFFAOYSA-N
MW884.93 g/mol
LogP8.48
Rot. Bonds13

About [4-[2-methyl-6-[2-[[4-[2-[4-methylsulfonyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-2-pyridinyl]oxy]ethyl]-4-pyridinyl]-2-[4-methylsulfonyl-3-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]methanol

[4-[2-methyl-6-[2-[[4-[2-[4-methylsulfonyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-2-pyridinyl]oxy]ethyl]-4-pyridinyl]-2-[4-methylsulfonyl-3-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]methanol (PubChem CID 164587789) has the molecular formula C36H30F6N6O6S4 and a molecular weight of 884.93 g/mol. Its IUPAC name is [4-[2-methyl-6-[2-[[4-[2-[4-methylsulfonyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-2-pyridinyl]oxy]ethyl]-4-pyridinyl]-2-[4-methylsulfonyl-3-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]methanol.

Molecular Properties

Compound Name[4-[2-methyl-6-[2-[[4-[2-[4-methylsulfonyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-2-pyridinyl]oxy]ethyl]-4-pyridinyl]-2-[4-methylsulfonyl-3-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]methanol
PubChem CID164587789
Molecular FormulaC36H30F6N6O6S4
Molecular Weight884.93 g/mol
Exact Mass884.10
IUPAC Name[4-[2-methyl-6-[2-[[4-[2-[4-methylsulfonyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-2-pyridinyl]oxy]ethyl]-4-pyridinyl]-2-[4-methylsulfonyl-3-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]methanol
SMILESCc1cc(-c2nc(Nc3ccc(S(C)(=O)=O)c(C(F)(F)F)c3)sc2CO)cc(CCOc2cc(-c3csc(Nc4ccc(S(C)(=O)=O)c(C(F)(F)F)c4)n3)ccn2)n1
InChIInChI=1S/C36H30F6N6O6S4/c1-19-12-21(32-28(17-49)56-34(48-32)46-23-5-7-30(58(3,52)53)26(16-23)36(40,41)42)13-24(44-19)9-11-54-31-14-20(8-10-43-31)27-18-55-33(47-27)45-22-4-6-29(57(2,50)51)25(15-22)35(37,38)39/h4-8,10,12-16,18,49H,9,11,17H2,1-3H3,(H,45,47)(H,46,48)
InChIKeyXOXKOVQRWGHNKC-UHFFFAOYSA-N
XLogP8.48
TPSA173.36 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500884.93
LogP ≤ 58.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Analyze [4-[2-methyl-6-[2-[[4-[2-[4-methylsulfonyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-2-pyridinyl]oxy]ethyl]-4-pyridinyl]-2-[4-methylsulfonyl-3-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]methanol with MolForge

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Related Compounds

4-(2-fluoro-4-pyridinyl)-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine;methane;methyl 2-hydroxyacetate;methyl 2-[[4-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-2-pyridinyl]oxy]acetate
CID 157260713
[4-(2-Methoxy-4-pyridinyl)-2-[4-methylsulfonyl-3-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]methanol
CID 164587595
4-(2-methoxy-4-pyridinyl)-N-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine
CID 164587596
[2-(3-Fluoro-4-methylsulfonylanilino)-4-(2-methoxy-4-pyridinyl)-1,3-thiazol-5-yl]methanol
CID 164587602
[4-(2,6-Dimethoxy-4-pyridinyl)-2-[4-methylsulfonyl-3-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]methanol
CID 164587603
5-[(4-fluorophenoxy)methyl]-4-(2-methyl-4-pyridinyl)-N-(4-methylsulfonylphenyl)-1,3-thiazol-2-amine
CID 164587756
4-(2-methyl-4-pyridinyl)-N-(4-methylsulfonylphenyl)-5-(phenoxymethyl)-1,3-thiazol-2-amine
CID 164587781

Frequently Asked Questions

What is the IUPAC name of [4-[2-methyl-6-[2-[[4-[2-[4-methylsulfonyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-2-pyridinyl]oxy]ethyl]-4-pyridinyl]-2-[4-methylsulfonyl-3-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]methanol?
The IUPAC name of [4-[2-methyl-6-[2-[[4-[2-[4-methylsulfonyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-2-pyridinyl]oxy]ethyl]-4-pyridinyl]-2-[4-methylsulfonyl-3-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]methanol (CID 164587789) is [4-[2-methyl-6-[2-[[4-[2-[4-methylsulfonyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-2-pyridinyl]oxy]ethyl]-4-pyridinyl]-2-[4-methylsulfonyl-3-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]methanol.
What is the SMILES notation for [4-[2-methyl-6-[2-[[4-[2-[4-methylsulfonyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-2-pyridinyl]oxy]ethyl]-4-pyridinyl]-2-[4-methylsulfonyl-3-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]methanol?
The canonical SMILES for [4-[2-methyl-6-[2-[[4-[2-[4-methylsulfonyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-2-pyridinyl]oxy]ethyl]-4-pyridinyl]-2-[4-methylsulfonyl-3-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]methanol is Cc1cc(-c2nc(Nc3ccc(S(C)(=O)=O)c(C(F)(F)F)c3)sc2CO)cc(CCOc2cc(-c3csc(Nc4ccc(S(C)(=O)=O)c(C(F)(F)F)c4)n3)ccn2)n1.
What is the InChIKey of [4-[2-methyl-6-[2-[[4-[2-[4-methylsulfonyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-2-pyridinyl]oxy]ethyl]-4-pyridinyl]-2-[4-methylsulfonyl-3-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]methanol?
The InChIKey is XOXKOVQRWGHNKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H30F6N6O6S4/c1-19-12-21(32-28(17-49)56-34(48-32)46-23-5-7-30(58(3,52)53)26(16-23)36(40,41)42)13-24(44-19)9-11-54-31-14-20(8-10-43-31)27-18-55-33(47-27)45-22-4-6-29(57(2,50)51)25(15-22)35(37,38)39/h4-8,10,12-16,18,49H,9,11,17H2,1-3H3,(H,45,47)(H,46,48).
What are the key properties of [4-[2-methyl-6-[2-[[4-[2-[4-methylsulfonyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-2-pyridinyl]oxy]ethyl]-4-pyridinyl]-2-[4-methylsulfonyl-3-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]methanol?
[4-[2-methyl-6-[2-[[4-[2-[4-methylsulfonyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-2-pyridinyl]oxy]ethyl]-4-pyridinyl]-2-[4-methylsulfonyl-3-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]methanol has a molecular weight of 884.93 g/mol, XLogP of 8.48, 13 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-methyl-6-[2-[[4-[2-[4-methylsulfonyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-2-pyridinyl]oxy]ethyl]-4-pyridinyl]-2-[4-methylsulfonyl-3-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]methanol is sourced from PubChem (CID 164587789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).