N-[2-[3-fluoro-4-(trimethyl-λ4-sulfanyl)anilino]-1-(4-methoxyphenyl)-2-oxoethyl]-N-methyl-3-oxo-1,2-oxazole-5-carboxamide

C23H26FN3O5S — CID 156566353

IUPACN-[2-[3-fluoro-4-(trimethyl-λ4-sulfanyl)anilino]-1-(4-methoxyphenyl)-2-oxoethyl]-N-methyl-3-oxo-1,2-oxazole-5-carboxamide
SMILESCOc1ccc(C(C(=O)Nc2ccc(S(C)(C)C)c(F)c2)N(C)C(=O)c2cc(=O)[nH]o2)cc1
InChIInChI=1S/C23H26FN3O5S/c1-27(23(30)18-13-20(28)26-32-18)21(14-6-9-16(31-2)10-7-14)22(29)25-15-8-11-19(17(24)12-15)33(3,4)5/h6-13,21H,1-5H3,(H,25,29)(H,26,28)
InChIKeyJMDGRFZWXBJNMA-UHFFFAOYSA-N
MW475.54 g/mol
LogP3.62
Rot. Bonds7

About N-[2-[3-fluoro-4-(trimethyl-λ4-sulfanyl)anilino]-1-(4-methoxyphenyl)-2-oxoethyl]-N-methyl-3-oxo-1,2-oxazole-5-carboxamide

N-[2-[3-fluoro-4-(trimethyl-λ4-sulfanyl)anilino]-1-(4-methoxyphenyl)-2-oxoethyl]-N-methyl-3-oxo-1,2-oxazole-5-carboxamide (PubChem CID 156566353) has the molecular formula C23H26FN3O5S and a molecular weight of 475.54 g/mol. Its IUPAC name is N-[2-[3-fluoro-4-(trimethyl-λ4-sulfanyl)anilino]-1-(4-methoxyphenyl)-2-oxoethyl]-N-methyl-3-oxo-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound NameN-[2-[3-fluoro-4-(trimethyl-λ4-sulfanyl)anilino]-1-(4-methoxyphenyl)-2-oxoethyl]-N-methyl-3-oxo-1,2-oxazole-5-carboxamide
PubChem CID156566353
Molecular FormulaC23H26FN3O5S
Molecular Weight475.54 g/mol
Exact Mass475.16
IUPAC NameN-[2-[3-fluoro-4-(trimethyl-λ4-sulfanyl)anilino]-1-(4-methoxyphenyl)-2-oxoethyl]-N-methyl-3-oxo-1,2-oxazole-5-carboxamide
SMILESCOc1ccc(C(C(=O)Nc2ccc(S(C)(C)C)c(F)c2)N(C)C(=O)c2cc(=O)[nH]o2)cc1
InChIInChI=1S/C23H26FN3O5S/c1-27(23(30)18-13-20(28)26-32-18)21(14-6-9-16(31-2)10-7-14)22(29)25-15-8-11-19(17(24)12-15)33(3,4)5/h6-13,21H,1-5H3,(H,25,29)(H,26,28)
InChIKeyJMDGRFZWXBJNMA-UHFFFAOYSA-N
XLogP3.62
TPSA104.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.54
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-[3-fluoro-4-(trimethyl-λ4-sulfanyl)anilino]-1-(4-methoxyphenyl)-2-oxoethyl]-N-methyl-3-oxo-1,2-oxazole-5-carboxamide?
The IUPAC name of N-[2-[3-fluoro-4-(trimethyl-λ4-sulfanyl)anilino]-1-(4-methoxyphenyl)-2-oxoethyl]-N-methyl-3-oxo-1,2-oxazole-5-carboxamide (CID 156566353) is N-[2-[3-fluoro-4-(trimethyl-λ4-sulfanyl)anilino]-1-(4-methoxyphenyl)-2-oxoethyl]-N-methyl-3-oxo-1,2-oxazole-5-carboxamide.
What is the SMILES notation for N-[2-[3-fluoro-4-(trimethyl-λ4-sulfanyl)anilino]-1-(4-methoxyphenyl)-2-oxoethyl]-N-methyl-3-oxo-1,2-oxazole-5-carboxamide?
The canonical SMILES for N-[2-[3-fluoro-4-(trimethyl-λ4-sulfanyl)anilino]-1-(4-methoxyphenyl)-2-oxoethyl]-N-methyl-3-oxo-1,2-oxazole-5-carboxamide is COc1ccc(C(C(=O)Nc2ccc(S(C)(C)C)c(F)c2)N(C)C(=O)c2cc(=O)[nH]o2)cc1.
What is the InChIKey of N-[2-[3-fluoro-4-(trimethyl-λ4-sulfanyl)anilino]-1-(4-methoxyphenyl)-2-oxoethyl]-N-methyl-3-oxo-1,2-oxazole-5-carboxamide?
The InChIKey is JMDGRFZWXBJNMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN3O5S/c1-27(23(30)18-13-20(28)26-32-18)21(14-6-9-16(31-2)10-7-14)22(29)25-15-8-11-19(17(24)12-15)33(3,4)5/h6-13,21H,1-5H3,(H,25,29)(H,26,28).
What are the key properties of N-[2-[3-fluoro-4-(trimethyl-λ4-sulfanyl)anilino]-1-(4-methoxyphenyl)-2-oxoethyl]-N-methyl-3-oxo-1,2-oxazole-5-carboxamide?
N-[2-[3-fluoro-4-(trimethyl-λ4-sulfanyl)anilino]-1-(4-methoxyphenyl)-2-oxoethyl]-N-methyl-3-oxo-1,2-oxazole-5-carboxamide has a molecular weight of 475.54 g/mol, XLogP of 3.62, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-fluoro-4-(trimethyl-λ4-sulfanyl)anilino]-1-(4-methoxyphenyl)-2-oxoethyl]-N-methyl-3-oxo-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 156566353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).