N-[4-chloro-2-(5-fluoro-1-hydroxypyridin-1-ium-3-yl)-1,3-thiazol-5-yl]-3-(4,4-difluoropentylsulfanyl)-N-ethylpropanamide

C18H22ClF3N3O2S2+ — CID 118043606

IUPACN-[4-chloro-2-(5-fluoro-1-hydroxypyridin-1-ium-3-yl)-1,3-thiazol-5-yl]-3-(4,4-difluoropentylsulfanyl)-N-ethylpropanamide
SMILESCCN(C(=O)CCSCCCC(C)(F)F)c1sc(-c2cc(F)c[n+](O)c2)nc1Cl
InChIInChI=1S/C18H22ClF3N3O2S2/c1-3-25(14(26)5-8-28-7-4-6-18(2,21)22)17-15(19)23-16(29-17)12-9-13(20)11-24(27)10-12/h9-11,27H,3-8H2,1-2H3/q+1
InChIKeyXZGVXTHAEAWVAP-UHFFFAOYSA-N
MW468.97 g/mol
LogP5.04
Rot. Bonds10

About N-[4-chloro-2-(5-fluoro-1-hydroxypyridin-1-ium-3-yl)-1,3-thiazol-5-yl]-3-(4,4-difluoropentylsulfanyl)-N-ethylpropanamide

N-[4-chloro-2-(5-fluoro-1-hydroxypyridin-1-ium-3-yl)-1,3-thiazol-5-yl]-3-(4,4-difluoropentylsulfanyl)-N-ethylpropanamide (PubChem CID 118043606) has the molecular formula C18H22ClF3N3O2S2+ and a molecular weight of 468.97 g/mol. Its IUPAC name is N-[4-chloro-2-(5-fluoro-1-hydroxypyridin-1-ium-3-yl)-1,3-thiazol-5-yl]-3-(4,4-difluoropentylsulfanyl)-N-ethylpropanamide.

Molecular Properties

Compound NameN-[4-chloro-2-(5-fluoro-1-hydroxypyridin-1-ium-3-yl)-1,3-thiazol-5-yl]-3-(4,4-difluoropentylsulfanyl)-N-ethylpropanamide
PubChem CID118043606
Molecular FormulaC18H22ClF3N3O2S2+
Molecular Weight468.97 g/mol
Exact Mass468.08
IUPAC NameN-[4-chloro-2-(5-fluoro-1-hydroxypyridin-1-ium-3-yl)-1,3-thiazol-5-yl]-3-(4,4-difluoropentylsulfanyl)-N-ethylpropanamide
SMILESCCN(C(=O)CCSCCCC(C)(F)F)c1sc(-c2cc(F)c[n+](O)c2)nc1Cl
InChIInChI=1S/C18H22ClF3N3O2S2/c1-3-25(14(26)5-8-28-7-4-6-18(2,21)22)17-15(19)23-16(29-17)12-9-13(20)11-24(27)10-12/h9-11,27H,3-8H2,1-2H3/q+1
InChIKeyXZGVXTHAEAWVAP-UHFFFAOYSA-N
XLogP5.04
TPSA57.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.97
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N-[4-chloro-2-(5-fluoro-1-hydroxypyridin-1-ium-3-yl)-1,3-thiazol-5-yl]-N-ethyl-2-methyl-3-methylsulfonylpropanamide
CID 123916039
N-[4-chloro-2-(5-fluoro-1-oxidopyridin-1-ium-3-yl)-1,3-thiazol-5-yl]-3-[(2,2-difluorocyclopropyl)methylsulfinyl]-N-ethylpropanamide
CID 118032620
N-[3-chloro-1-(5-fluoro-1-oxidopyridin-1-ium-3-yl)pyrazol-4-yl]-N-ethyl-3-(4,4,4-trifluorobutylsulfanyl)propanamide
CID 118024161
N-[4-chloro-2-(5-fluoro-1-oxidopyridin-1-ium-3-yl)-1,3-thiazol-5-yl]-N-ethyl-2-methyl-3-methylsulfinylpropanamide
CID 118032569
N-[3-chloro-1-(1-hydroxypyridin-1-ium-3-yl)pyrazol-4-yl]-N-ethyl-3-(4,4,4-trifluorobutylsulfanyl)propanamide
CID 118027967
N-[3-chloro-1-(5-fluoro-1-hydroxypyridin-1-ium-3-yl)pyrazol-4-yl]-3-[(2,2-difluorocyclopropyl)methylsulfanyl]-N-ethylpropanamide
CID 118027521
N-[4-chloro-2-(1-hydroxypyridin-1-ium-3-yl)-1,3-thiazol-5-yl]-N-methyl-3-(4,4,4-trifluorobutylsulfinyl)propanamide
CID 118043600
2-[ethyl-[3-(3,3,3-trifluoropropylsulfanyl)propanoyl]amino]-3-[(5-fluoro-1-hydroxypyridin-1-ium-3-yl)-methylamino]prop-2-enimidoyl chloride
CID 123394196
N-[3-chloro-1-(5-fluoro-1-oxidopyridin-1-ium-3-yl)pyrazol-4-yl]-N-ethyl-3-(2,2,2-trifluoroethylsulfanyl)propanamide
CID 118026997
N-(4-chloro-2-pyridin-3-yl-1,3-thiazol-5-yl)-N-ethyl-3-methylsulfinylpropanamide;ethane
CID 167458064
N-[4-chloro-2-(5-fluoro-3-pyridinyl)-1,3-thiazol-5-yl]-N-methyl-3-methylsulfonylpropanamide
CID 59580718
N-ethyl-N-[2-(5-fluoro-3-pyridinyl)-4-methyl-1,3-thiazol-5-yl]-3-methylsulfinylpropanamide
CID 59580834

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-2-(5-fluoro-1-hydroxypyridin-1-ium-3-yl)-1,3-thiazol-5-yl]-3-(4,4-difluoropentylsulfanyl)-N-ethylpropanamide?
The IUPAC name of N-[4-chloro-2-(5-fluoro-1-hydroxypyridin-1-ium-3-yl)-1,3-thiazol-5-yl]-3-(4,4-difluoropentylsulfanyl)-N-ethylpropanamide (CID 118043606) is N-[4-chloro-2-(5-fluoro-1-hydroxypyridin-1-ium-3-yl)-1,3-thiazol-5-yl]-3-(4,4-difluoropentylsulfanyl)-N-ethylpropanamide.
What is the SMILES notation for N-[4-chloro-2-(5-fluoro-1-hydroxypyridin-1-ium-3-yl)-1,3-thiazol-5-yl]-3-(4,4-difluoropentylsulfanyl)-N-ethylpropanamide?
The canonical SMILES for N-[4-chloro-2-(5-fluoro-1-hydroxypyridin-1-ium-3-yl)-1,3-thiazol-5-yl]-3-(4,4-difluoropentylsulfanyl)-N-ethylpropanamide is CCN(C(=O)CCSCCCC(C)(F)F)c1sc(-c2cc(F)c[n+](O)c2)nc1Cl.
What is the InChIKey of N-[4-chloro-2-(5-fluoro-1-hydroxypyridin-1-ium-3-yl)-1,3-thiazol-5-yl]-3-(4,4-difluoropentylsulfanyl)-N-ethylpropanamide?
The InChIKey is XZGVXTHAEAWVAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClF3N3O2S2/c1-3-25(14(26)5-8-28-7-4-6-18(2,21)22)17-15(19)23-16(29-17)12-9-13(20)11-24(27)10-12/h9-11,27H,3-8H2,1-2H3/q+1.
What are the key properties of N-[4-chloro-2-(5-fluoro-1-hydroxypyridin-1-ium-3-yl)-1,3-thiazol-5-yl]-3-(4,4-difluoropentylsulfanyl)-N-ethylpropanamide?
N-[4-chloro-2-(5-fluoro-1-hydroxypyridin-1-ium-3-yl)-1,3-thiazol-5-yl]-3-(4,4-difluoropentylsulfanyl)-N-ethylpropanamide has a molecular weight of 468.97 g/mol, XLogP of 5.04, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-2-(5-fluoro-1-hydroxypyridin-1-ium-3-yl)-1,3-thiazol-5-yl]-3-(4,4-difluoropentylsulfanyl)-N-ethylpropanamide is sourced from PubChem (CID 118043606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).