5-fluoro-N-[4-[2-(2-methylsulfinylethoxymethyl)-3-pyridinyl]-1,3-thiazol-2-yl]pyridine-2-carboxamide

C18H17FN4O3S2 — CID 177213992

IUPAC5-fluoro-N-[4-[2-(2-methylsulfinylethoxymethyl)-3-pyridinyl]-1,3-thiazol-2-yl]pyridine-2-carboxamide
SMILESCS(=O)CCOCc1ncccc1-c1csc(NC(=O)c2ccc(F)cn2)n1
InChIInChI=1S/C18H17FN4O3S2/c1-28(25)8-7-26-10-15-13(3-2-6-20-15)16-11-27-18(22-16)23-17(24)14-5-4-12(19)9-21-14/h2-6,9,11H,7-8,10H2,1H3,(H,22,23,24)
InChIKeyYBPBMYDWOYTGKO-UHFFFAOYSA-N
MW420.49 g/mol
LogP2.89
Rot. Bonds8

About 5-fluoro-N-[4-[2-(2-methylsulfinylethoxymethyl)-3-pyridinyl]-1,3-thiazol-2-yl]pyridine-2-carboxamide

5-fluoro-N-[4-[2-(2-methylsulfinylethoxymethyl)-3-pyridinyl]-1,3-thiazol-2-yl]pyridine-2-carboxamide (PubChem CID 177213992) has the molecular formula C18H17FN4O3S2 and a molecular weight of 420.49 g/mol. Its IUPAC name is 5-fluoro-N-[4-[2-(2-methylsulfinylethoxymethyl)-3-pyridinyl]-1,3-thiazol-2-yl]pyridine-2-carboxamide.

Molecular Properties

Compound Name5-fluoro-N-[4-[2-(2-methylsulfinylethoxymethyl)-3-pyridinyl]-1,3-thiazol-2-yl]pyridine-2-carboxamide
PubChem CID177213992
Molecular FormulaC18H17FN4O3S2
Molecular Weight420.49 g/mol
Exact Mass420.07
IUPAC Name5-fluoro-N-[4-[2-(2-methylsulfinylethoxymethyl)-3-pyridinyl]-1,3-thiazol-2-yl]pyridine-2-carboxamide
SMILESCS(=O)CCOCc1ncccc1-c1csc(NC(=O)c2ccc(F)cn2)n1
InChIInChI=1S/C18H17FN4O3S2/c1-28(25)8-7-26-10-15-13(3-2-6-20-15)16-11-27-18(22-16)23-17(24)14-5-4-12(19)9-21-14/h2-6,9,11H,7-8,10H2,1H3,(H,22,23,24)
InChIKeyYBPBMYDWOYTGKO-UHFFFAOYSA-N
XLogP2.89
TPSA94.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 5-fluoro-N-[4-[2-(2-methylsulfinylethoxymethyl)-3-pyridinyl]-1,3-thiazol-2-yl]pyridine-2-carboxamide?
The IUPAC name of 5-fluoro-N-[4-[2-(2-methylsulfinylethoxymethyl)-3-pyridinyl]-1,3-thiazol-2-yl]pyridine-2-carboxamide (CID 177213992) is 5-fluoro-N-[4-[2-(2-methylsulfinylethoxymethyl)-3-pyridinyl]-1,3-thiazol-2-yl]pyridine-2-carboxamide.
What is the SMILES notation for 5-fluoro-N-[4-[2-(2-methylsulfinylethoxymethyl)-3-pyridinyl]-1,3-thiazol-2-yl]pyridine-2-carboxamide?
The canonical SMILES for 5-fluoro-N-[4-[2-(2-methylsulfinylethoxymethyl)-3-pyridinyl]-1,3-thiazol-2-yl]pyridine-2-carboxamide is CS(=O)CCOCc1ncccc1-c1csc(NC(=O)c2ccc(F)cn2)n1.
What is the InChIKey of 5-fluoro-N-[4-[2-(2-methylsulfinylethoxymethyl)-3-pyridinyl]-1,3-thiazol-2-yl]pyridine-2-carboxamide?
The InChIKey is YBPBMYDWOYTGKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN4O3S2/c1-28(25)8-7-26-10-15-13(3-2-6-20-15)16-11-27-18(22-16)23-17(24)14-5-4-12(19)9-21-14/h2-6,9,11H,7-8,10H2,1H3,(H,22,23,24).
What are the key properties of 5-fluoro-N-[4-[2-(2-methylsulfinylethoxymethyl)-3-pyridinyl]-1,3-thiazol-2-yl]pyridine-2-carboxamide?
5-fluoro-N-[4-[2-(2-methylsulfinylethoxymethyl)-3-pyridinyl]-1,3-thiazol-2-yl]pyridine-2-carboxamide has a molecular weight of 420.49 g/mol, XLogP of 2.89, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-N-[4-[2-(2-methylsulfinylethoxymethyl)-3-pyridinyl]-1,3-thiazol-2-yl]pyridine-2-carboxamide is sourced from PubChem (CID 177213992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).