N-[4-chloro-2-(1-hydroxypyridin-1-ium-3-yl)-1,3-thiazol-5-yl]-N-methyl-3-(4,4,4-trifluorobutylsulfinyl)propanamide

C16H18ClF3N3O3S2+ — CID 118043600

IUPACN-[4-chloro-2-(1-hydroxypyridin-1-ium-3-yl)-1,3-thiazol-5-yl]-N-methyl-3-(4,4,4-trifluorobutylsulfinyl)propanamide
SMILESCN(C(=O)CCS(=O)CCCC(F)(F)F)c1sc(-c2ccc[n+](O)c2)nc1Cl
InChIInChI=1S/C16H18ClF3N3O3S2/c1-22(12(24)5-9-28(26)8-3-6-16(18,19)20)15-13(17)21-14(27-15)11-4-2-7-23(25)10-11/h2,4,7,10,25H,3,5-6,8-9H2,1H3/q+1
InChIKeyGPAJWIDAGQHUJF-UHFFFAOYSA-N
MW456.92 g/mol
LogP3.43
Rot. Bonds8

About N-[4-chloro-2-(1-hydroxypyridin-1-ium-3-yl)-1,3-thiazol-5-yl]-N-methyl-3-(4,4,4-trifluorobutylsulfinyl)propanamide

N-[4-chloro-2-(1-hydroxypyridin-1-ium-3-yl)-1,3-thiazol-5-yl]-N-methyl-3-(4,4,4-trifluorobutylsulfinyl)propanamide (PubChem CID 118043600) has the molecular formula C16H18ClF3N3O3S2+ and a molecular weight of 456.92 g/mol. Its IUPAC name is N-[4-chloro-2-(1-hydroxypyridin-1-ium-3-yl)-1,3-thiazol-5-yl]-N-methyl-3-(4,4,4-trifluorobutylsulfinyl)propanamide.

Molecular Properties

Compound NameN-[4-chloro-2-(1-hydroxypyridin-1-ium-3-yl)-1,3-thiazol-5-yl]-N-methyl-3-(4,4,4-trifluorobutylsulfinyl)propanamide
PubChem CID118043600
Molecular FormulaC16H18ClF3N3O3S2+
Molecular Weight456.92 g/mol
Exact Mass456.04
IUPAC NameN-[4-chloro-2-(1-hydroxypyridin-1-ium-3-yl)-1,3-thiazol-5-yl]-N-methyl-3-(4,4,4-trifluorobutylsulfinyl)propanamide
SMILESCN(C(=O)CCS(=O)CCCC(F)(F)F)c1sc(-c2ccc[n+](O)c2)nc1Cl
InChIInChI=1S/C16H18ClF3N3O3S2/c1-22(12(24)5-9-28(26)8-3-6-16(18,19)20)15-13(17)21-14(27-15)11-4-2-7-23(25)10-11/h2,4,7,10,25H,3,5-6,8-9H2,1H3/q+1
InChIKeyGPAJWIDAGQHUJF-UHFFFAOYSA-N
XLogP3.43
TPSA74.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.92
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-(1-oxidopyridin-1-ium-3-yl)-1,3-thiazol-5-yl]-N-methyl-3-methylsulfinylpropanamide
CID 118032538
N-[4-chloro-2-(1-hydroxypyridin-1-ium-3-yl)-1,3-thiazol-5-yl]-2-methyl-3-methylsulfonyl-N-prop-2-ynylpropanamide
CID 123283970
N-(4-chloro-2-pyridin-3-yl-1,3-thiazol-5-yl)-N-methyl-2-sulfanylacetamide
CID 89012295
N-(4-chloro-2-pyridin-3-yl-1,3-thiazol-5-yl)-N,2,2-trimethyl-3-methylsulfinylpropanamide
CID 59580590
N-[3-chloro-1-(1-hydroxy-2H-pyridin-5-yl)pyrazol-4-yl]-N-methyl-3-(4,4,4-trifluorobutylsulfinyl)propanamide
CID 162594888
N-[3-chloro-1-(5-fluoro-1-oxidopyridin-1-ium-3-yl)pyrazol-4-yl]-N-ethyl-3-(4,4,4-trifluorobutylsulfinyl)propanamide
CID 118024164
N-[3-chloro-1-(1-hydroxypyridin-1-ium-3-yl)pyrazol-4-yl]-N-methyl-3-methylsulfinylpropanamide
CID 123292036
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-fluoro-1-hydroxypyridin-1-ium-3-yl)-1,3-thiazol-5-yl]-3-(4,4-difluoropentylsulfanyl)-N-ethylpropanamide
CID 118043606
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-[3-chloro-1-(1-oxidopyridin-1-ium-3-yl)pyrazol-4-yl]-N-ethyl-2-methyl-3-(4,4,4-trifluorobutylsulfinyl)propanamide
CID 118027008

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-2-(1-hydroxypyridin-1-ium-3-yl)-1,3-thiazol-5-yl]-N-methyl-3-(4,4,4-trifluorobutylsulfinyl)propanamide?
The IUPAC name of 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) is N-[4-chloro-2-(1-hydroxypyridin-1-ium-3-yl)-1,3-thiazol-5-yl]-N-methyl-3-(4,4,4-trifluorobutylsulfinyl)propanamide.
What is the SMILES notation for N-[4-chloro-2-(1-hydroxypyridin-1-ium-3-yl)-1,3-thiazol-5-yl]-N-methyl-3-(4,4,4-trifluorobutylsulfinyl)propanamide?
The canonical SMILES for N-[4-chloro-2-(1-hydroxypyridin-1-ium-3-yl)-1,3-thiazol-5-yl]-N-methyl-3-(4,4,4-trifluorobutylsulfinyl)propanamide is CN(C(=O)CCS(=O)CCCC(F)(F)F)c1sc(-c2ccc[n+](O)c2)nc1Cl.
What is the InChIKey of N-[4-chloro-2-(1-hydroxypyridin-1-ium-3-yl)-1,3-thiazol-5-yl]-N-methyl-3-(4,4,4-trifluorobutylsulfinyl)propanamide?
The InChIKey is GPAJWIDAGQHUJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClF3N3O3S2/c1-22(12(24)5-9-28(26)8-3-6-16(18,19)20)15-13(17)21-14(27-15)11-4-2-7-23(25)10-11/h2,4,7,10,25H,3,5-6,8-9H2,1H3/q+1.
What are the key properties of N-[4-chloro-2-(1-hydroxypyridin-1-ium-3-yl)-1,3-thiazol-5-yl]-N-methyl-3-(4,4,4-trifluorobutylsulfinyl)propanamide?
N-[4-chloro-2-(1-hydroxypyridin-1-ium-3-yl)-1,3-thiazol-5-yl]-N-methyl-3-(4,4,4-trifluorobutylsulfinyl)propanamide has a molecular weight of 456.92 g/mol, XLogP of 3.43, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-2-(1-hydroxypyridin-1-ium-3-yl)-1,3-thiazol-5-yl]-N-methyl-3-(4,4,4-trifluorobutylsulfinyl)propanamide is sourced from PubChem (CID 118043600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).