N-[2-[3,5-difluoro-4-(trimethyl-λ4-sulfanyl)anilino]-1-(4-methoxyphenyl)-2-oxoethyl]-3-hydroxyazetidine-1-carboxamide

C22H27F2N3O4S — CID 129055149

IUPACN-[2-[3,5-difluoro-4-(trimethyl-λ4-sulfanyl)anilino]-1-(4-methoxyphenyl)-2-oxoethyl]-3-hydroxyazetidine-1-carboxamide
SMILESCOc1ccc(C(NC(=O)N2CC(O)C2)C(=O)Nc2cc(F)c(S(C)(C)C)c(F)c2)cc1
InChIInChI=1S/C22H27F2N3O4S/c1-31-16-7-5-13(6-8-16)19(26-22(30)27-11-15(28)12-27)21(29)25-14-9-17(23)20(18(24)10-14)32(2,3)4/h5-10,15,19,28H,11-12H2,1-4H3,(H,25,29)(H,26,30)
InChIKeyNKBLJVABVFUYQZ-UHFFFAOYSA-N
MW467.54 g/mol
LogP3.09
Rot. Bonds6

About N-[2-[3,5-difluoro-4-(trimethyl-λ4-sulfanyl)anilino]-1-(4-methoxyphenyl)-2-oxoethyl]-3-hydroxyazetidine-1-carboxamide

N-[2-[3,5-difluoro-4-(trimethyl-λ4-sulfanyl)anilino]-1-(4-methoxyphenyl)-2-oxoethyl]-3-hydroxyazetidine-1-carboxamide (PubChem CID 129055149) has the molecular formula C22H27F2N3O4S and a molecular weight of 467.54 g/mol. Its IUPAC name is N-[2-[3,5-difluoro-4-(trimethyl-λ4-sulfanyl)anilino]-1-(4-methoxyphenyl)-2-oxoethyl]-3-hydroxyazetidine-1-carboxamide.

Molecular Properties

Compound NameN-[2-[3,5-difluoro-4-(trimethyl-λ4-sulfanyl)anilino]-1-(4-methoxyphenyl)-2-oxoethyl]-3-hydroxyazetidine-1-carboxamide
PubChem CID129055149
Molecular FormulaC22H27F2N3O4S
Molecular Weight467.54 g/mol
Exact Mass467.17
IUPAC NameN-[2-[3,5-difluoro-4-(trimethyl-λ4-sulfanyl)anilino]-1-(4-methoxyphenyl)-2-oxoethyl]-3-hydroxyazetidine-1-carboxamide
SMILESCOc1ccc(C(NC(=O)N2CC(O)C2)C(=O)Nc2cc(F)c(S(C)(C)C)c(F)c2)cc1
InChIInChI=1S/C22H27F2N3O4S/c1-31-16-7-5-13(6-8-16)19(26-22(30)27-11-15(28)12-27)21(29)25-14-9-17(23)20(18(24)10-14)32(2,3)4/h5-10,15,19,28H,11-12H2,1-4H3,(H,25,29)(H,26,30)
InChIKeyNKBLJVABVFUYQZ-UHFFFAOYSA-N
XLogP3.09
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.54
LogP ≤ 53.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-N-[2-[3-fluoro-4-(pentamethyl-λ6-sulfanyl)anilino]-1-(4-methoxyphenyl)-2-oxoethyl]-3-hydroxypyrrolidine-1-carboxamide
CID 121321363
N-[2-(3-fluoro-4-trimethylsilylanilino)-1-(4-methoxyphenyl)-2-oxoethyl]-3-hydroxypyrrolidine-1-carboxamide
CID 140781112
(3R)-N-[(1R)-3-(3-fluoro-4-trimethylsilylphenyl)-1-(4-methoxyphenyl)-2-oxopropyl]-3-hydroxypyrrolidine-1-carboxamide
CID 162043493
2-(4-methoxyphenyl)-2-[[2-(3-methyl-2,5-dioxoimidazolidin-1-yl)acetyl]amino]-N-[4-(trimethyl-λ4-sulfanyl)phenyl]acetamide
CID 129055039
2-(1,2-diazabicyclo[2.1.0]pentan-2-yl)-N-[1-(4-methoxyphenyl)-2-oxo-2-[4-(trimethyl-λ4-sulfanyl)anilino]ethyl]-2-methylpropanamide
CID 121321347
N-[1-(4-methoxyphenyl)-2-oxo-2-[4-(trimethyl-λ4-sulfanyl)anilino]ethyl]-5-oxopyrrolidine-3-carboxamide
CID 129055060
2-[[2-(3-hydroxypyrrolidin-1-yl)acetyl]amino]-2-(4-methoxyphenyl)-N-(4-trimethylsilylphenyl)acetamide
CID 154406830
3-hydroxy-N-[1-(4-methoxyphenyl)-2-oxo-2-[4-(trimethyl-λ4-sulfanyl)anilino]ethyl]propanamide
CID 129055214
(3R)-N-[(1R)-2-(4-fluorophenyl)-1-(4-methoxyphenyl)ethyl]-3-hydroxypiperidine-1-carboxamide
CID 95267023
2-[1-[(4-methoxyphenyl)carbamoyl]azetidin-3-yl]propanoic acid
CID 116681654
1-(3-hydroxyazetidin-1-yl)-2-(4-methoxyphenyl)ethanone
CID 63106560
N-[1-(4-methoxyphenyl)-2-oxo-2-(4-trimethylsilylanilino)ethyl]-2-oxa-8-azaspiro[3.5]nonane-8-carboxamide
CID 140781135

Frequently Asked Questions

What is the IUPAC name of N-[2-[3,5-difluoro-4-(trimethyl-λ4-sulfanyl)anilino]-1-(4-methoxyphenyl)-2-oxoethyl]-3-hydroxyazetidine-1-carboxamide?
The IUPAC name of N-[2-[3,5-difluoro-4-(trimethyl-λ4-sulfanyl)anilino]-1-(4-methoxyphenyl)-2-oxoethyl]-3-hydroxyazetidine-1-carboxamide (CID 129055149) is N-[2-[3,5-difluoro-4-(trimethyl-λ4-sulfanyl)anilino]-1-(4-methoxyphenyl)-2-oxoethyl]-3-hydroxyazetidine-1-carboxamide.
What is the SMILES notation for N-[2-[3,5-difluoro-4-(trimethyl-λ4-sulfanyl)anilino]-1-(4-methoxyphenyl)-2-oxoethyl]-3-hydroxyazetidine-1-carboxamide?
The canonical SMILES for N-[2-[3,5-difluoro-4-(trimethyl-λ4-sulfanyl)anilino]-1-(4-methoxyphenyl)-2-oxoethyl]-3-hydroxyazetidine-1-carboxamide is COc1ccc(C(NC(=O)N2CC(O)C2)C(=O)Nc2cc(F)c(S(C)(C)C)c(F)c2)cc1.
What is the InChIKey of N-[2-[3,5-difluoro-4-(trimethyl-λ4-sulfanyl)anilino]-1-(4-methoxyphenyl)-2-oxoethyl]-3-hydroxyazetidine-1-carboxamide?
The InChIKey is NKBLJVABVFUYQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F2N3O4S/c1-31-16-7-5-13(6-8-16)19(26-22(30)27-11-15(28)12-27)21(29)25-14-9-17(23)20(18(24)10-14)32(2,3)4/h5-10,15,19,28H,11-12H2,1-4H3,(H,25,29)(H,26,30).
What are the key properties of N-[2-[3,5-difluoro-4-(trimethyl-λ4-sulfanyl)anilino]-1-(4-methoxyphenyl)-2-oxoethyl]-3-hydroxyazetidine-1-carboxamide?
N-[2-[3,5-difluoro-4-(trimethyl-λ4-sulfanyl)anilino]-1-(4-methoxyphenyl)-2-oxoethyl]-3-hydroxyazetidine-1-carboxamide has a molecular weight of 467.54 g/mol, XLogP of 3.09, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3,5-difluoro-4-(trimethyl-λ4-sulfanyl)anilino]-1-(4-methoxyphenyl)-2-oxoethyl]-3-hydroxyazetidine-1-carboxamide is sourced from PubChem (CID 129055149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).