N-butyl-2-[(4-fluorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxamide

C16H19FN2O2S — CID 24625147

IUPACN-butyl-2-[(4-fluorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxamide
SMILESCCCCNC(=O)c1sc(COc2ccc(F)cc2)nc1C
InChIInChI=1S/C16H19FN2O2S/c1-3-4-9-18-16(20)15-11(2)19-14(22-15)10-21-13-7-5-12(17)6-8-13/h5-8H,3-4,9-10H2,1-2H3,(H,18,20)
InChIKeyIYTKXRYUICFDLD-UHFFFAOYSA-N
MW322.40 g/mol
LogP3.70
Rot. Bonds7

About N-butyl-2-[(4-fluorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxamide

N-butyl-2-[(4-fluorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxamide (PubChem CID 24625147) has the molecular formula C16H19FN2O2S and a molecular weight of 322.40 g/mol. Its IUPAC name is N-butyl-2-[(4-fluorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-butyl-2-[(4-fluorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxamide
PubChem CID24625147
Molecular FormulaC16H19FN2O2S
Molecular Weight322.40 g/mol
Exact Mass322.12
IUPAC NameN-butyl-2-[(4-fluorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxamide
SMILESCCCCNC(=O)c1sc(COc2ccc(F)cc2)nc1C
InChIInChI=1S/C16H19FN2O2S/c1-3-4-9-18-16(20)15-11(2)19-14(22-15)10-21-13-7-5-12(17)6-8-13/h5-8H,3-4,9-10H2,1-2H3,(H,18,20)
InChIKeyIYTKXRYUICFDLD-UHFFFAOYSA-N
XLogP3.70
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.40
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 N-butyl-2-[(4-fluorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxamide?
The IUPAC name of N-butyl-2-[(4-fluorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxamide (CID 24625147) is N-butyl-2-[(4-fluorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-butyl-2-[(4-fluorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-butyl-2-[(4-fluorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxamide is CCCCNC(=O)c1sc(COc2ccc(F)cc2)nc1C.
What is the InChIKey of N-butyl-2-[(4-fluorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxamide?
The InChIKey is IYTKXRYUICFDLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FN2O2S/c1-3-4-9-18-16(20)15-11(2)19-14(22-15)10-21-13-7-5-12(17)6-8-13/h5-8H,3-4,9-10H2,1-2H3,(H,18,20).
What are the key properties of N-butyl-2-[(4-fluorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxamide?
N-butyl-2-[(4-fluorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxamide has a molecular weight of 322.40 g/mol, XLogP of 3.70, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-[(4-fluorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 24625147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).