1-[[2-(3-fluoro-4-pentoxyanilino)-1,3-thiazol-4-yl]methyl]pyrrolidin-3-ol

C19H26FN3O2S — CID 58791597

IUPAC1-[[2-(3-fluoro-4-pentoxyanilino)-1,3-thiazol-4-yl]methyl]pyrrolidin-3-ol
SMILESCCCCCOc1ccc(Nc2nc(CN3CCC(O)C3)cs2)cc1F
InChIInChI=1S/C19H26FN3O2S/c1-2-3-4-9-25-18-6-5-14(10-17(18)20)21-19-22-15(13-26-19)11-23-8-7-16(24)12-23/h5-6,10,13,16,24H,2-4,7-9,11-12H2,1H3,(H,21,22)
InChIKeyBETBCIOSUFGTLK-UHFFFAOYSA-N
MW379.50 g/mol
LogP4.16
Rot. Bonds9

About 1-[[2-(3-fluoro-4-pentoxyanilino)-1,3-thiazol-4-yl]methyl]pyrrolidin-3-ol

1-[[2-(3-fluoro-4-pentoxyanilino)-1,3-thiazol-4-yl]methyl]pyrrolidin-3-ol (PubChem CID 58791597) has the molecular formula C19H26FN3O2S and a molecular weight of 379.50 g/mol. Its IUPAC name is 1-[[2-(3-fluoro-4-pentoxyanilino)-1,3-thiazol-4-yl]methyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name1-[[2-(3-fluoro-4-pentoxyanilino)-1,3-thiazol-4-yl]methyl]pyrrolidin-3-ol
PubChem CID58791597
Molecular FormulaC19H26FN3O2S
Molecular Weight379.50 g/mol
Exact Mass379.17
IUPAC Name1-[[2-(3-fluoro-4-pentoxyanilino)-1,3-thiazol-4-yl]methyl]pyrrolidin-3-ol
SMILESCCCCCOc1ccc(Nc2nc(CN3CCC(O)C3)cs2)cc1F
InChIInChI=1S/C19H26FN3O2S/c1-2-3-4-9-25-18-6-5-14(10-17(18)20)21-19-22-15(13-26-19)11-23-8-7-16(24)12-23/h5-6,10,13,16,24H,2-4,7-9,11-12H2,1H3,(H,21,22)
InChIKeyBETBCIOSUFGTLK-UHFFFAOYSA-N
XLogP4.16
TPSA57.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.50
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-(3-fluoro-4-pentoxyanilino)-1,3-thiazol-4-yl]methyl]pyrrolidin-3-ol?
The IUPAC name of 1-[[2-(3-fluoro-4-pentoxyanilino)-1,3-thiazol-4-yl]methyl]pyrrolidin-3-ol (CID 58791597) is 1-[[2-(3-fluoro-4-pentoxyanilino)-1,3-thiazol-4-yl]methyl]pyrrolidin-3-ol.
What is the SMILES notation for 1-[[2-(3-fluoro-4-pentoxyanilino)-1,3-thiazol-4-yl]methyl]pyrrolidin-3-ol?
The canonical SMILES for 1-[[2-(3-fluoro-4-pentoxyanilino)-1,3-thiazol-4-yl]methyl]pyrrolidin-3-ol is CCCCCOc1ccc(Nc2nc(CN3CCC(O)C3)cs2)cc1F.
What is the InChIKey of 1-[[2-(3-fluoro-4-pentoxyanilino)-1,3-thiazol-4-yl]methyl]pyrrolidin-3-ol?
The InChIKey is BETBCIOSUFGTLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26FN3O2S/c1-2-3-4-9-25-18-6-5-14(10-17(18)20)21-19-22-15(13-26-19)11-23-8-7-16(24)12-23/h5-6,10,13,16,24H,2-4,7-9,11-12H2,1H3,(H,21,22).
What are the key properties of 1-[[2-(3-fluoro-4-pentoxyanilino)-1,3-thiazol-4-yl]methyl]pyrrolidin-3-ol?
1-[[2-(3-fluoro-4-pentoxyanilino)-1,3-thiazol-4-yl]methyl]pyrrolidin-3-ol has a molecular weight of 379.50 g/mol, XLogP of 4.16, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(3-fluoro-4-pentoxyanilino)-1,3-thiazol-4-yl]methyl]pyrrolidin-3-ol is sourced from PubChem (CID 58791597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).