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

C22H23FN4O2S — CID 10002581

IUPAC[4-amino-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-1,3-thiazol-5-yl]-(3-fluorophenyl)methanone
SMILESNc1nc(Nc2ccc(OCCN3CCCC3)cc2)sc1C(=O)c1cccc(F)c1
InChIInChI=1S/C22H23FN4O2S/c23-16-5-3-4-15(14-16)19(28)20-21(24)26-22(30-20)25-17-6-8-18(9-7-17)29-13-12-27-10-1-2-11-27/h3-9,14H,1-2,10-13,24H2,(H,25,26)
InChIKeyLUKXUACIWWQJHT-UHFFFAOYSA-N
MW426.52 g/mol
LogP4.31
Rot. Bonds8

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

[4-amino-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-1,3-thiazol-5-yl]-(3-fluorophenyl)methanone (PubChem CID 10002581) has the molecular formula C22H23FN4O2S and a molecular weight of 426.52 g/mol. Its IUPAC name is [4-amino-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-1,3-thiazol-5-yl]-(3-fluorophenyl)methanone.

Molecular Properties

Compound Name[4-amino-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-1,3-thiazol-5-yl]-(3-fluorophenyl)methanone
PubChem CID10002581
Molecular FormulaC22H23FN4O2S
Molecular Weight426.52 g/mol
Exact Mass426.15
IUPAC Name[4-amino-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-1,3-thiazol-5-yl]-(3-fluorophenyl)methanone
SMILESNc1nc(Nc2ccc(OCCN3CCCC3)cc2)sc1C(=O)c1cccc(F)c1
InChIInChI=1S/C22H23FN4O2S/c23-16-5-3-4-15(14-16)19(28)20-21(24)26-22(30-20)25-17-6-8-18(9-7-17)29-13-12-27-10-1-2-11-27/h3-9,14H,1-2,10-13,24H2,(H,25,26)
InChIKeyLUKXUACIWWQJHT-UHFFFAOYSA-N
XLogP4.31
TPSA80.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.52
LogP ≤ 54.31
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-pyrrolidin-1-ylethoxy)anilino]-1,3-thiazol-5-yl]-(3-fluorophenyl)methanone?
The IUPAC name of [4-amino-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-1,3-thiazol-5-yl]-(3-fluorophenyl)methanone (CID 10002581) is [4-amino-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-1,3-thiazol-5-yl]-(3-fluorophenyl)methanone.
What is the SMILES notation for [4-amino-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-1,3-thiazol-5-yl]-(3-fluorophenyl)methanone?
The canonical SMILES for [4-amino-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-1,3-thiazol-5-yl]-(3-fluorophenyl)methanone is Nc1nc(Nc2ccc(OCCN3CCCC3)cc2)sc1C(=O)c1cccc(F)c1.
What is the InChIKey of [4-amino-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-1,3-thiazol-5-yl]-(3-fluorophenyl)methanone?
The InChIKey is LUKXUACIWWQJHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN4O2S/c23-16-5-3-4-15(14-16)19(28)20-21(24)26-22(30-20)25-17-6-8-18(9-7-17)29-13-12-27-10-1-2-11-27/h3-9,14H,1-2,10-13,24H2,(H,25,26).
What are the key properties of [4-amino-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-1,3-thiazol-5-yl]-(3-fluorophenyl)methanone?
[4-amino-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-1,3-thiazol-5-yl]-(3-fluorophenyl)methanone has a molecular weight of 426.52 g/mol, XLogP of 4.31, 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-pyrrolidin-1-ylethoxy)anilino]-1,3-thiazol-5-yl]-(3-fluorophenyl)methanone is sourced from PubChem (CID 10002581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).