[4-amino-2-[4-[2-(dimethylamino)-2-methylpropoxy]anilino]-1,3-thiazol-5-yl]-(3-fluoro-4-methylphenyl)methanone

C23H27FN4O2S — CID 10094896

IUPAC[4-amino-2-[4-[2-(dimethylamino)-2-methylpropoxy]anilino]-1,3-thiazol-5-yl]-(3-fluoro-4-methylphenyl)methanone
SMILESCc1ccc(C(=O)c2sc(Nc3ccc(OCC(C)(C)N(C)C)cc3)nc2N)cc1F
InChIInChI=1S/C23H27FN4O2S/c1-14-6-7-15(12-18(14)24)19(29)20-21(25)27-22(31-20)26-16-8-10-17(11-9-16)30-13-23(2,3)28(4)5/h6-12H,13,25H2,1-5H3,(H,26,27)
InChIKeyBCHOKPPWMJKWOJ-UHFFFAOYSA-N
MW442.56 g/mol
LogP4.87
Rot. Bonds8

About [4-amino-2-[4-[2-(dimethylamino)-2-methylpropoxy]anilino]-1,3-thiazol-5-yl]-(3-fluoro-4-methylphenyl)methanone

[4-amino-2-[4-[2-(dimethylamino)-2-methylpropoxy]anilino]-1,3-thiazol-5-yl]-(3-fluoro-4-methylphenyl)methanone (PubChem CID 10094896) has the molecular formula C23H27FN4O2S and a molecular weight of 442.56 g/mol. Its IUPAC name is [4-amino-2-[4-[2-(dimethylamino)-2-methylpropoxy]anilino]-1,3-thiazol-5-yl]-(3-fluoro-4-methylphenyl)methanone.

Molecular Properties

Compound Name[4-amino-2-[4-[2-(dimethylamino)-2-methylpropoxy]anilino]-1,3-thiazol-5-yl]-(3-fluoro-4-methylphenyl)methanone
PubChem CID10094896
Molecular FormulaC23H27FN4O2S
Molecular Weight442.56 g/mol
Exact Mass442.18
IUPAC Name[4-amino-2-[4-[2-(dimethylamino)-2-methylpropoxy]anilino]-1,3-thiazol-5-yl]-(3-fluoro-4-methylphenyl)methanone
SMILESCc1ccc(C(=O)c2sc(Nc3ccc(OCC(C)(C)N(C)C)cc3)nc2N)cc1F
InChIInChI=1S/C23H27FN4O2S/c1-14-6-7-15(12-18(14)24)19(29)20-21(25)27-22(31-20)26-16-8-10-17(11-9-16)30-13-23(2,3)28(4)5/h6-12H,13,25H2,1-5H3,(H,26,27)
InChIKeyBCHOKPPWMJKWOJ-UHFFFAOYSA-N
XLogP4.87
TPSA80.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.56
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-amino-2-[4-[2-(dimethylamino)-2-methylpropoxy]anilino]-1,3-thiazol-5-yl]-(3-fluoro-4-methylphenyl)methanone?
The IUPAC name of [4-amino-2-[4-[2-(dimethylamino)-2-methylpropoxy]anilino]-1,3-thiazol-5-yl]-(3-fluoro-4-methylphenyl)methanone (CID 10094896) is [4-amino-2-[4-[2-(dimethylamino)-2-methylpropoxy]anilino]-1,3-thiazol-5-yl]-(3-fluoro-4-methylphenyl)methanone.
What is the SMILES notation for [4-amino-2-[4-[2-(dimethylamino)-2-methylpropoxy]anilino]-1,3-thiazol-5-yl]-(3-fluoro-4-methylphenyl)methanone?
The canonical SMILES for [4-amino-2-[4-[2-(dimethylamino)-2-methylpropoxy]anilino]-1,3-thiazol-5-yl]-(3-fluoro-4-methylphenyl)methanone is Cc1ccc(C(=O)c2sc(Nc3ccc(OCC(C)(C)N(C)C)cc3)nc2N)cc1F.
What is the InChIKey of [4-amino-2-[4-[2-(dimethylamino)-2-methylpropoxy]anilino]-1,3-thiazol-5-yl]-(3-fluoro-4-methylphenyl)methanone?
The InChIKey is BCHOKPPWMJKWOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN4O2S/c1-14-6-7-15(12-18(14)24)19(29)20-21(25)27-22(31-20)26-16-8-10-17(11-9-16)30-13-23(2,3)28(4)5/h6-12H,13,25H2,1-5H3,(H,26,27).
What are the key properties of [4-amino-2-[4-[2-(dimethylamino)-2-methylpropoxy]anilino]-1,3-thiazol-5-yl]-(3-fluoro-4-methylphenyl)methanone?
[4-amino-2-[4-[2-(dimethylamino)-2-methylpropoxy]anilino]-1,3-thiazol-5-yl]-(3-fluoro-4-methylphenyl)methanone has a molecular weight of 442.56 g/mol, XLogP of 4.87, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-2-[4-[2-(dimethylamino)-2-methylpropoxy]anilino]-1,3-thiazol-5-yl]-(3-fluoro-4-methylphenyl)methanone is sourced from PubChem (CID 10094896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).