[4-amino-2-[4-[(2R)-2-pyrrolidin-1-ylpropoxy]anilino]-1,3-thiazol-5-yl]-(3-fluorophenyl)methanone

C23H25FN4O2S — CID 10388535

IUPAC[4-amino-2-[4-[(2R)-2-pyrrolidin-1-ylpropoxy]anilino]-1,3-thiazol-5-yl]-(3-fluorophenyl)methanone
SMILESC[C@H](COc1ccc(Nc2nc(N)c(C(=O)c3cccc(F)c3)s2)cc1)N1CCCC1
InChIInChI=1S/C23H25FN4O2S/c1-15(28-11-2-3-12-28)14-30-19-9-7-18(8-10-19)26-23-27-22(25)21(31-23)20(29)16-5-4-6-17(24)13-16/h4-10,13,15H,2-3,11-12,14,25H2,1H3,(H,26,27)/t15-/m1/s1
InChIKeyOCHCZBZJAGBUPK-OAHLLOKOSA-N
MW440.54 g/mol
LogP4.70
Rot. Bonds8

About [4-amino-2-[4-[(2R)-2-pyrrolidin-1-ylpropoxy]anilino]-1,3-thiazol-5-yl]-(3-fluorophenyl)methanone

[4-amino-2-[4-[(2R)-2-pyrrolidin-1-ylpropoxy]anilino]-1,3-thiazol-5-yl]-(3-fluorophenyl)methanone (PubChem CID 10388535) has the molecular formula C23H25FN4O2S and a molecular weight of 440.54 g/mol. Its IUPAC name is [4-amino-2-[4-[(2R)-2-pyrrolidin-1-ylpropoxy]anilino]-1,3-thiazol-5-yl]-(3-fluorophenyl)methanone.

Molecular Properties

Compound Name[4-amino-2-[4-[(2R)-2-pyrrolidin-1-ylpropoxy]anilino]-1,3-thiazol-5-yl]-(3-fluorophenyl)methanone
PubChem CID10388535
Molecular FormulaC23H25FN4O2S
Molecular Weight440.54 g/mol
Exact Mass440.17
IUPAC Name[4-amino-2-[4-[(2R)-2-pyrrolidin-1-ylpropoxy]anilino]-1,3-thiazol-5-yl]-(3-fluorophenyl)methanone
SMILESC[C@H](COc1ccc(Nc2nc(N)c(C(=O)c3cccc(F)c3)s2)cc1)N1CCCC1
InChIInChI=1S/C23H25FN4O2S/c1-15(28-11-2-3-12-28)14-30-19-9-7-18(8-10-19)26-23-27-22(25)21(31-23)20(29)16-5-4-6-17(24)13-16/h4-10,13,15H,2-3,11-12,14,25H2,1H3,(H,26,27)/t15-/m1/s1
InChIKeyOCHCZBZJAGBUPK-OAHLLOKOSA-N
XLogP4.70
TPSA80.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.54
LogP ≤ 54.70
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-[(2R)-2-pyrrolidin-1-ylpropoxy]anilino]-1,3-thiazol-5-yl]-(3-fluorophenyl)methanone?
The IUPAC name of [4-amino-2-[4-[(2R)-2-pyrrolidin-1-ylpropoxy]anilino]-1,3-thiazol-5-yl]-(3-fluorophenyl)methanone (CID 10388535) is [4-amino-2-[4-[(2R)-2-pyrrolidin-1-ylpropoxy]anilino]-1,3-thiazol-5-yl]-(3-fluorophenyl)methanone.
What is the SMILES notation for [4-amino-2-[4-[(2R)-2-pyrrolidin-1-ylpropoxy]anilino]-1,3-thiazol-5-yl]-(3-fluorophenyl)methanone?
The canonical SMILES for [4-amino-2-[4-[(2R)-2-pyrrolidin-1-ylpropoxy]anilino]-1,3-thiazol-5-yl]-(3-fluorophenyl)methanone is C[C@H](COc1ccc(Nc2nc(N)c(C(=O)c3cccc(F)c3)s2)cc1)N1CCCC1.
What is the InChIKey of [4-amino-2-[4-[(2R)-2-pyrrolidin-1-ylpropoxy]anilino]-1,3-thiazol-5-yl]-(3-fluorophenyl)methanone?
The InChIKey is OCHCZBZJAGBUPK-OAHLLOKOSA-N. The full InChI is InChI=1S/C23H25FN4O2S/c1-15(28-11-2-3-12-28)14-30-19-9-7-18(8-10-19)26-23-27-22(25)21(31-23)20(29)16-5-4-6-17(24)13-16/h4-10,13,15H,2-3,11-12,14,25H2,1H3,(H,26,27)/t15-/m1/s1.
What are the key properties of [4-amino-2-[4-[(2R)-2-pyrrolidin-1-ylpropoxy]anilino]-1,3-thiazol-5-yl]-(3-fluorophenyl)methanone?
[4-amino-2-[4-[(2R)-2-pyrrolidin-1-ylpropoxy]anilino]-1,3-thiazol-5-yl]-(3-fluorophenyl)methanone has a molecular weight of 440.54 g/mol, XLogP of 4.70, 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-[(2R)-2-pyrrolidin-1-ylpropoxy]anilino]-1,3-thiazol-5-yl]-(3-fluorophenyl)methanone is sourced from PubChem (CID 10388535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).