2-[4-(2-fluoro-3-methylbut-3-en-2-yl)phenyl]-N-[1-(5-methoxy-2-pyridinyl)ethyl]-1,3-thiazole-4-carboxamide

C23H24FN3O2S — CID 91074837

IUPAC2-[4-(2-fluoro-3-methylbut-3-en-2-yl)phenyl]-N-[1-(5-methoxy-2-pyridinyl)ethyl]-1,3-thiazole-4-carboxamide
SMILESC=C(C)C(C)(F)c1ccc(-c2nc(C(=O)NC(C)c3ccc(OC)cn3)cs2)cc1
InChIInChI=1S/C23H24FN3O2S/c1-14(2)23(4,24)17-8-6-16(7-9-17)22-27-20(13-30-22)21(28)26-15(3)19-11-10-18(29-5)12-25-19/h6-13,15H,1H2,2-5H3,(H,26,28)
InChIKeyNCEJQAAROHLKTL-UHFFFAOYSA-N
MW425.53 g/mol
LogP5.47
Rot. Bonds7

About 2-[4-(2-fluoro-3-methylbut-3-en-2-yl)phenyl]-N-[1-(5-methoxy-2-pyridinyl)ethyl]-1,3-thiazole-4-carboxamide

2-[4-(2-fluoro-3-methylbut-3-en-2-yl)phenyl]-N-[1-(5-methoxy-2-pyridinyl)ethyl]-1,3-thiazole-4-carboxamide (PubChem CID 91074837) has the molecular formula C23H24FN3O2S and a molecular weight of 425.53 g/mol. Its IUPAC name is 2-[4-(2-fluoro-3-methylbut-3-en-2-yl)phenyl]-N-[1-(5-methoxy-2-pyridinyl)ethyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[4-(2-fluoro-3-methylbut-3-en-2-yl)phenyl]-N-[1-(5-methoxy-2-pyridinyl)ethyl]-1,3-thiazole-4-carboxamide
PubChem CID91074837
Molecular FormulaC23H24FN3O2S
Molecular Weight425.53 g/mol
Exact Mass425.16
IUPAC Name2-[4-(2-fluoro-3-methylbut-3-en-2-yl)phenyl]-N-[1-(5-methoxy-2-pyridinyl)ethyl]-1,3-thiazole-4-carboxamide
SMILESC=C(C)C(C)(F)c1ccc(-c2nc(C(=O)NC(C)c3ccc(OC)cn3)cs2)cc1
InChIInChI=1S/C23H24FN3O2S/c1-14(2)23(4,24)17-8-6-16(7-9-17)22-27-20(13-30-22)21(28)26-15(3)19-11-10-18(29-5)12-25-19/h6-13,15H,1H2,2-5H3,(H,26,28)
InChIKeyNCEJQAAROHLKTL-UHFFFAOYSA-N
XLogP5.47
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.53
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-fluoro-3-methylbut-3-en-2-yl)phenyl]-N-[1-(5-methoxy-2-pyridinyl)ethyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[4-(2-fluoro-3-methylbut-3-en-2-yl)phenyl]-N-[1-(5-methoxy-2-pyridinyl)ethyl]-1,3-thiazole-4-carboxamide (CID 91074837) is 2-[4-(2-fluoro-3-methylbut-3-en-2-yl)phenyl]-N-[1-(5-methoxy-2-pyridinyl)ethyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[4-(2-fluoro-3-methylbut-3-en-2-yl)phenyl]-N-[1-(5-methoxy-2-pyridinyl)ethyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[4-(2-fluoro-3-methylbut-3-en-2-yl)phenyl]-N-[1-(5-methoxy-2-pyridinyl)ethyl]-1,3-thiazole-4-carboxamide is C=C(C)C(C)(F)c1ccc(-c2nc(C(=O)NC(C)c3ccc(OC)cn3)cs2)cc1.
What is the InChIKey of 2-[4-(2-fluoro-3-methylbut-3-en-2-yl)phenyl]-N-[1-(5-methoxy-2-pyridinyl)ethyl]-1,3-thiazole-4-carboxamide?
The InChIKey is NCEJQAAROHLKTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN3O2S/c1-14(2)23(4,24)17-8-6-16(7-9-17)22-27-20(13-30-22)21(28)26-15(3)19-11-10-18(29-5)12-25-19/h6-13,15H,1H2,2-5H3,(H,26,28).
What are the key properties of 2-[4-(2-fluoro-3-methylbut-3-en-2-yl)phenyl]-N-[1-(5-methoxy-2-pyridinyl)ethyl]-1,3-thiazole-4-carboxamide?
2-[4-(2-fluoro-3-methylbut-3-en-2-yl)phenyl]-N-[1-(5-methoxy-2-pyridinyl)ethyl]-1,3-thiazole-4-carboxamide has a molecular weight of 425.53 g/mol, XLogP of 5.47, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-fluoro-3-methylbut-3-en-2-yl)phenyl]-N-[1-(5-methoxy-2-pyridinyl)ethyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 91074837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).