[4-amino-2-[4-[2-(dimethylamino)propoxy]anilino]-1,3-thiazol-5-yl]-(3-fluorophenyl)methanone

C21H23FN4O2S — CID 10001852

IUPAC[4-amino-2-[4-[2-(dimethylamino)propoxy]anilino]-1,3-thiazol-5-yl]-(3-fluorophenyl)methanone
SMILESCC(COc1ccc(Nc2nc(N)c(C(=O)c3cccc(F)c3)s2)cc1)N(C)C
InChIInChI=1S/C21H23FN4O2S/c1-13(26(2)3)12-28-17-9-7-16(8-10-17)24-21-25-20(23)19(29-21)18(27)14-5-4-6-15(22)11-14/h4-11,13H,12,23H2,1-3H3,(H,24,25)
InChIKeyPKHGKTDIDRERBR-UHFFFAOYSA-N
MW414.51 g/mol
LogP4.17
Rot. Bonds8

About [4-amino-2-[4-[2-(dimethylamino)propoxy]anilino]-1,3-thiazol-5-yl]-(3-fluorophenyl)methanone

[4-amino-2-[4-[2-(dimethylamino)propoxy]anilino]-1,3-thiazol-5-yl]-(3-fluorophenyl)methanone (PubChem CID 10001852) has the molecular formula C21H23FN4O2S and a molecular weight of 414.51 g/mol. Its IUPAC name is [4-amino-2-[4-[2-(dimethylamino)propoxy]anilino]-1,3-thiazol-5-yl]-(3-fluorophenyl)methanone.

Molecular Properties

Compound Name[4-amino-2-[4-[2-(dimethylamino)propoxy]anilino]-1,3-thiazol-5-yl]-(3-fluorophenyl)methanone
PubChem CID10001852
Molecular FormulaC21H23FN4O2S
Molecular Weight414.51 g/mol
Exact Mass414.15
IUPAC Name[4-amino-2-[4-[2-(dimethylamino)propoxy]anilino]-1,3-thiazol-5-yl]-(3-fluorophenyl)methanone
SMILESCC(COc1ccc(Nc2nc(N)c(C(=O)c3cccc(F)c3)s2)cc1)N(C)C
InChIInChI=1S/C21H23FN4O2S/c1-13(26(2)3)12-28-17-9-7-16(8-10-17)24-21-25-20(23)19(29-21)18(27)14-5-4-6-15(22)11-14/h4-11,13H,12,23H2,1-3H3,(H,24,25)
InChIKeyPKHGKTDIDRERBR-UHFFFAOYSA-N
XLogP4.17
TPSA80.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 54.17
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)propoxy]anilino]-1,3-thiazol-5-yl]-(3-fluorophenyl)methanone?
The IUPAC name of [4-amino-2-[4-[2-(dimethylamino)propoxy]anilino]-1,3-thiazol-5-yl]-(3-fluorophenyl)methanone (CID 10001852) is [4-amino-2-[4-[2-(dimethylamino)propoxy]anilino]-1,3-thiazol-5-yl]-(3-fluorophenyl)methanone.
What is the SMILES notation for [4-amino-2-[4-[2-(dimethylamino)propoxy]anilino]-1,3-thiazol-5-yl]-(3-fluorophenyl)methanone?
The canonical SMILES for [4-amino-2-[4-[2-(dimethylamino)propoxy]anilino]-1,3-thiazol-5-yl]-(3-fluorophenyl)methanone is CC(COc1ccc(Nc2nc(N)c(C(=O)c3cccc(F)c3)s2)cc1)N(C)C.
What is the InChIKey of [4-amino-2-[4-[2-(dimethylamino)propoxy]anilino]-1,3-thiazol-5-yl]-(3-fluorophenyl)methanone?
The InChIKey is PKHGKTDIDRERBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN4O2S/c1-13(26(2)3)12-28-17-9-7-16(8-10-17)24-21-25-20(23)19(29-21)18(27)14-5-4-6-15(22)11-14/h4-11,13H,12,23H2,1-3H3,(H,24,25).
What are the key properties of [4-amino-2-[4-[2-(dimethylamino)propoxy]anilino]-1,3-thiazol-5-yl]-(3-fluorophenyl)methanone?
[4-amino-2-[4-[2-(dimethylamino)propoxy]anilino]-1,3-thiazol-5-yl]-(3-fluorophenyl)methanone has a molecular weight of 414.51 g/mol, XLogP of 4.17, 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)propoxy]anilino]-1,3-thiazol-5-yl]-(3-fluorophenyl)methanone is sourced from PubChem (CID 10001852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).