5-[2-[3-(1,1-difluoroethyl)-4-octoxyanilino]-1,3-thiazol-4-yl]-1H-pyridin-2-one

C24H29F2N3O2S — CID 58791999

IUPAC5-[2-[3-(1,1-difluoroethyl)-4-octoxyanilino]-1,3-thiazol-4-yl]-1H-pyridin-2-one
SMILESCCCCCCCCOc1ccc(Nc2nc(-c3ccc(=O)[nH]c3)cs2)cc1C(C)(F)F
InChIInChI=1S/C24H29F2N3O2S/c1-3-4-5-6-7-8-13-31-21-11-10-18(14-19(21)24(2,25)26)28-23-29-20(16-32-23)17-9-12-22(30)27-15-17/h9-12,14-16H,3-8,13H2,1-2H3,(H,27,30)(H,28,29)
InChIKeyIRYYDWSAMUSRTL-UHFFFAOYSA-N
MW461.58 g/mol
LogP7.09
Rot. Bonds12

About 5-[2-[3-(1,1-difluoroethyl)-4-octoxyanilino]-1,3-thiazol-4-yl]-1H-pyridin-2-one

5-[2-[3-(1,1-difluoroethyl)-4-octoxyanilino]-1,3-thiazol-4-yl]-1H-pyridin-2-one (PubChem CID 58791999) has the molecular formula C24H29F2N3O2S and a molecular weight of 461.58 g/mol. Its IUPAC name is 5-[2-[3-(1,1-difluoroethyl)-4-octoxyanilino]-1,3-thiazol-4-yl]-1H-pyridin-2-one.

Molecular Properties

Compound Name5-[2-[3-(1,1-difluoroethyl)-4-octoxyanilino]-1,3-thiazol-4-yl]-1H-pyridin-2-one
PubChem CID58791999
Molecular FormulaC24H29F2N3O2S
Molecular Weight461.58 g/mol
Exact Mass461.19
IUPAC Name5-[2-[3-(1,1-difluoroethyl)-4-octoxyanilino]-1,3-thiazol-4-yl]-1H-pyridin-2-one
SMILESCCCCCCCCOc1ccc(Nc2nc(-c3ccc(=O)[nH]c3)cs2)cc1C(C)(F)F
InChIInChI=1S/C24H29F2N3O2S/c1-3-4-5-6-7-8-13-31-21-11-10-18(14-19(21)24(2,25)26)28-23-29-20(16-32-23)17-9-12-22(30)27-15-17/h9-12,14-16H,3-8,13H2,1-2H3,(H,27,30)(H,28,29)
InChIKeyIRYYDWSAMUSRTL-UHFFFAOYSA-N
XLogP7.09
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.58
LogP ≤ 57.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N'-(2-ethoxybenzylidene)-2-{2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl}acetohydrazide
CID 6876393
N,4-dimethyl-2-(4-phenylmethoxyanilino)-1,3-thiazole-5-carboxamide
CID 8128123
1-[3-[2-(Diaminomethylideneamino)-1,3-thiazol-4-yl]phenyl]-3-[[4-(trifluoromethoxy)phenyl]methyl]urea
CID 44533695
4-(2-methoxyphenyl)-N-(4-phenoxyphenyl)-1,3-thiazol-2-amine
CID 51360478
4-(2,4-difluorophenyl)-N-(4-methoxyphenyl)-1,3-thiazol-2-amine
CID 779211
1-[4-[Amino(phenyl)methyl]-1,3-thiazol-2-yl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 46942689
1-[4-[1-Amino-2-(4-methoxyphenyl)ethyl]-1,3-thiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 46943869
1-[4-[1-Amino-2-[4-(trifluoromethyl)phenyl]ethyl]-1,3-thiazol-2-yl]-3-(4-methoxyphenyl)urea
CID 49786598
1-[4-[Amino-(4-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 49790170
1-[4-[1-Amino-2-(4-fluorophenyl)ethyl]-1,3-thiazol-2-yl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 155548985
2-[(4-methoxyphenyl)carbamothioylamino]-N-(2-phenylethyl)-1,3-thiazole-4-carboxamide
CID 168277005
N-(4-ethoxyphenyl)-4-phenyl-1,3-thiazol-2-amine Hydrobromide
CID 872493

Frequently Asked Questions

What is the IUPAC name of 5-[2-[3-(1,1-difluoroethyl)-4-octoxyanilino]-1,3-thiazol-4-yl]-1H-pyridin-2-one?
The IUPAC name of 5-[2-[3-(1,1-difluoroethyl)-4-octoxyanilino]-1,3-thiazol-4-yl]-1H-pyridin-2-one (CID 58791999) is 5-[2-[3-(1,1-difluoroethyl)-4-octoxyanilino]-1,3-thiazol-4-yl]-1H-pyridin-2-one.
What is the SMILES notation for 5-[2-[3-(1,1-difluoroethyl)-4-octoxyanilino]-1,3-thiazol-4-yl]-1H-pyridin-2-one?
The canonical SMILES for 5-[2-[3-(1,1-difluoroethyl)-4-octoxyanilino]-1,3-thiazol-4-yl]-1H-pyridin-2-one is CCCCCCCCOc1ccc(Nc2nc(-c3ccc(=O)[nH]c3)cs2)cc1C(C)(F)F.
What is the InChIKey of 5-[2-[3-(1,1-difluoroethyl)-4-octoxyanilino]-1,3-thiazol-4-yl]-1H-pyridin-2-one?
The InChIKey is IRYYDWSAMUSRTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F2N3O2S/c1-3-4-5-6-7-8-13-31-21-11-10-18(14-19(21)24(2,25)26)28-23-29-20(16-32-23)17-9-12-22(30)27-15-17/h9-12,14-16H,3-8,13H2,1-2H3,(H,27,30)(H,28,29).
What are the key properties of 5-[2-[3-(1,1-difluoroethyl)-4-octoxyanilino]-1,3-thiazol-4-yl]-1H-pyridin-2-one?
5-[2-[3-(1,1-difluoroethyl)-4-octoxyanilino]-1,3-thiazol-4-yl]-1H-pyridin-2-one has a molecular weight of 461.58 g/mol, XLogP of 7.09, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[3-(1,1-difluoroethyl)-4-octoxyanilino]-1,3-thiazol-4-yl]-1H-pyridin-2-one is sourced from PubChem (CID 58791999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).