N-[4-chloro-2-(5-fluoro-1-oxidopyridin-1-ium-3-yl)-1,3-thiazol-5-yl]-N-ethyl-2-methyl-3-methylsulfinylpropanamide

C15H17ClFN3O3S2 — CID 118032569

IUPACN-[4-chloro-2-(5-fluoro-1-oxidopyridin-1-ium-3-yl)-1,3-thiazol-5-yl]-N-ethyl-2-methyl-3-methylsulfinylpropanamide
SMILESCCN(C(=O)C(C)CS(C)=O)c1sc(-c2cc(F)c[n+]([O-])c2)nc1Cl
InChIInChI=1S/C15H17ClFN3O3S2/c1-4-20(14(21)9(2)8-25(3)23)15-12(16)18-13(24-15)10-5-11(17)7-19(22)6-10/h5-7,9H,4,8H2,1-3H3
InChIKeyYUMIBTZNZVKLPL-UHFFFAOYSA-N
MW405.90 g/mol
LogP2.60
Rot. Bonds6

About N-[4-chloro-2-(5-fluoro-1-oxidopyridin-1-ium-3-yl)-1,3-thiazol-5-yl]-N-ethyl-2-methyl-3-methylsulfinylpropanamide

N-[4-chloro-2-(5-fluoro-1-oxidopyridin-1-ium-3-yl)-1,3-thiazol-5-yl]-N-ethyl-2-methyl-3-methylsulfinylpropanamide (PubChem CID 118032569) has the molecular formula C15H17ClFN3O3S2 and a molecular weight of 405.90 g/mol. Its IUPAC name is N-[4-chloro-2-(5-fluoro-1-oxidopyridin-1-ium-3-yl)-1,3-thiazol-5-yl]-N-ethyl-2-methyl-3-methylsulfinylpropanamide.

Molecular Properties

Compound NameN-[4-chloro-2-(5-fluoro-1-oxidopyridin-1-ium-3-yl)-1,3-thiazol-5-yl]-N-ethyl-2-methyl-3-methylsulfinylpropanamide
PubChem CID118032569
Molecular FormulaC15H17ClFN3O3S2
Molecular Weight405.90 g/mol
Exact Mass405.04
IUPAC NameN-[4-chloro-2-(5-fluoro-1-oxidopyridin-1-ium-3-yl)-1,3-thiazol-5-yl]-N-ethyl-2-methyl-3-methylsulfinylpropanamide
SMILESCCN(C(=O)C(C)CS(C)=O)c1sc(-c2cc(F)c[n+]([O-])c2)nc1Cl
InChIInChI=1S/C15H17ClFN3O3S2/c1-4-20(14(21)9(2)8-25(3)23)15-12(16)18-13(24-15)10-5-11(17)7-19(22)6-10/h5-7,9H,4,8H2,1-3H3
InChIKeyYUMIBTZNZVKLPL-UHFFFAOYSA-N
XLogP2.60
TPSA77.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.90
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', '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-[4-chloro-2-(5-methyl-3-pyridinyl)-1,3-thiazol-5-yl]-N-ethyl-2-methyl-3-methylsulfanylpropanamide
CID 118944645
N-[4-fluoro-2-(5-fluoro-3-pyridinyl)-1,3-thiazol-5-yl]-N,2-dimethyl-3-methylsulfinylpropanamide
CID 59580438
N-[4-chloro-2-(1-oxidopyridin-1-ium-3-yl)-1,3-thiazol-5-yl]-N-methyl-3-methylsulfinylpropanamide
CID 118032538
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
N-[4-chloro-2-(1-oxidopyridin-1-ium-3-yl)-1,3-thiazol-5-yl]-N-ethyl-3-methylsulfanylpropanethioamide
CID 118032556
2-(4-chlorophenyl)-N-(4-chloro-2-pyridin-3-yl-1,3-thiazol-5-yl)-N-ethylpropanamide
CID 59580579
N-[4-chloro-2-(5-fluoro-3-pyridinyl)-1,3-thiazol-5-yl]-N,2-dimethyl-3-methylsulfonylpropanamide
CID 59580761
N-(4-chloro-2-pyridin-3-yl-1,3-thiazol-5-yl)-N-ethyl-3-methylsulfinylpropanamide;ethane
CID 167458064
N-ethyl-N-[2-(5-fluoro-3-pyridinyl)-4-methyl-1,3-thiazol-5-yl]-3-methylsulfinylpropanamide
CID 59580834
N-(5-chloro-1H-pyrazol-4-yl)-N-ethyl-2-methyl-3-methylsulfinylpropanamide
CID 144834945

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-2-(5-fluoro-1-oxidopyridin-1-ium-3-yl)-1,3-thiazol-5-yl]-N-ethyl-2-methyl-3-methylsulfinylpropanamide?
The IUPAC name of 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) is N-[4-chloro-2-(5-fluoro-1-oxidopyridin-1-ium-3-yl)-1,3-thiazol-5-yl]-N-ethyl-2-methyl-3-methylsulfinylpropanamide.
What is the SMILES notation for N-[4-chloro-2-(5-fluoro-1-oxidopyridin-1-ium-3-yl)-1,3-thiazol-5-yl]-N-ethyl-2-methyl-3-methylsulfinylpropanamide?
The canonical SMILES for N-[4-chloro-2-(5-fluoro-1-oxidopyridin-1-ium-3-yl)-1,3-thiazol-5-yl]-N-ethyl-2-methyl-3-methylsulfinylpropanamide is CCN(C(=O)C(C)CS(C)=O)c1sc(-c2cc(F)c[n+]([O-])c2)nc1Cl.
What is the InChIKey of N-[4-chloro-2-(5-fluoro-1-oxidopyridin-1-ium-3-yl)-1,3-thiazol-5-yl]-N-ethyl-2-methyl-3-methylsulfinylpropanamide?
The InChIKey is YUMIBTZNZVKLPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClFN3O3S2/c1-4-20(14(21)9(2)8-25(3)23)15-12(16)18-13(24-15)10-5-11(17)7-19(22)6-10/h5-7,9H,4,8H2,1-3H3.
What are the key properties of N-[4-chloro-2-(5-fluoro-1-oxidopyridin-1-ium-3-yl)-1,3-thiazol-5-yl]-N-ethyl-2-methyl-3-methylsulfinylpropanamide?
N-[4-chloro-2-(5-fluoro-1-oxidopyridin-1-ium-3-yl)-1,3-thiazol-5-yl]-N-ethyl-2-methyl-3-methylsulfinylpropanamide has a molecular weight of 405.90 g/mol, XLogP of 2.60, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-2-(5-fluoro-1-oxidopyridin-1-ium-3-yl)-1,3-thiazol-5-yl]-N-ethyl-2-methyl-3-methylsulfinylpropanamide is sourced from PubChem (CID 118032569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).