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

C23H26ClN3O5S — CID 129055229

IUPACN-[2-[3-chloro-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(Cl)c2)N(C)C(=O)c2cc(=O)[nH]o2)cc1
InChIInChI=1S/C23H26ClN3O5S/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)
InChIKeyAWUKDTZTEJBEJU-UHFFFAOYSA-N
MW492.00 g/mol
LogP4.13
Rot. Bonds7

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

N-[2-[3-chloro-4-(trimethyl-λ4-sulfanyl)anilino]-1-(4-methoxyphenyl)-2-oxoethyl]-N-methyl-3-oxo-1,2-oxazole-5-carboxamide (PubChem CID 129055229) has the molecular formula C23H26ClN3O5S and a molecular weight of 492.00 g/mol. Its IUPAC name is N-[2-[3-chloro-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-chloro-4-(trimethyl-λ4-sulfanyl)anilino]-1-(4-methoxyphenyl)-2-oxoethyl]-N-methyl-3-oxo-1,2-oxazole-5-carboxamide
PubChem CID129055229
Molecular FormulaC23H26ClN3O5S
Molecular Weight492.00 g/mol
Exact Mass491.13
IUPAC NameN-[2-[3-chloro-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(Cl)c2)N(C)C(=O)c2cc(=O)[nH]o2)cc1
InChIInChI=1S/C23H26ClN3O5S/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)
InChIKeyAWUKDTZTEJBEJU-UHFFFAOYSA-N
XLogP4.13
TPSA104.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.00
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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
N-[2-(3-fluoro-4-trimethylsilylanilino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-methyl-3-oxo-1,2-oxazole-5-carboxamide
CID 140781121
N-[1-(4-methoxy-3-methylphenyl)-2-oxo-2-(4-trimethylsilylanilino)ethyl]-N-methyl-3-oxo-1,2-oxazole-5-carboxamide
CID 140781253
N-[1-[4-(3-methoxypropoxymethyl)phenyl]-2-oxo-2-(4-trimethylsilylanilino)ethyl]-N-methyl-3-oxo-1,2-oxazole-5-carboxamide
CID 140781375
N-[1-[4-(2,2-difluoroethoxymethyl)phenyl]-2-oxo-2-(4-trimethylsilylanilino)ethyl]-N-methyl-3-oxo-1,2-oxazole-5-carboxamide
CID 140781189
N-[1-(4-methoxyphenyl)-2-oxo-2-(4-trimethylsilylanilino)ethyl]-3-oxo-1,2-oxazole-5-carboxamide
CID 140781371
N-[1-(4-methoxyphenyl)-2-oxo-2-[4-(trimethyl-λ4-sulfanyl)anilino]ethyl]-N-methyl-2-oxo-3H-1,3-oxazole-4-carboxamide
CID 129055111
(2R)-2-[(2-acetamidoacetyl)-methylamino]-N,2-bis(4-methoxyphenyl)acetamide
CID 7044153
N-[1-(4-methoxyphenyl)-2-oxo-2-(4-propan-2-ylanilino)ethyl]-N-methylpyrazine-2-carboxamide
CID 3278740
tert-butyl N-[2-[[1-(4-hydroxyphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-methylamino]-2-oxoethyl]carbamate
CID 18015184
N-[3-(3-chloro-4-trimethylsilylphenyl)-1-(4-methoxyphenyl)-2-oxopropyl]-3-oxo-1,2-oxazole-5-carboxamide
CID 159677319
(2S)-N-(4-bromo-3-chlorophenyl)-2-(4-methoxy-N-methylsulfonylanilino)propanamide
CID 1297089

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-chloro-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-chloro-4-(trimethyl-λ4-sulfanyl)anilino]-1-(4-methoxyphenyl)-2-oxoethyl]-N-methyl-3-oxo-1,2-oxazole-5-carboxamide (CID 129055229) is N-[2-[3-chloro-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-chloro-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-chloro-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(Cl)c2)N(C)C(=O)c2cc(=O)[nH]o2)cc1.
What is the InChIKey of N-[2-[3-chloro-4-(trimethyl-λ4-sulfanyl)anilino]-1-(4-methoxyphenyl)-2-oxoethyl]-N-methyl-3-oxo-1,2-oxazole-5-carboxamide?
The InChIKey is AWUKDTZTEJBEJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN3O5S/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-chloro-4-(trimethyl-λ4-sulfanyl)anilino]-1-(4-methoxyphenyl)-2-oxoethyl]-N-methyl-3-oxo-1,2-oxazole-5-carboxamide?
N-[2-[3-chloro-4-(trimethyl-λ4-sulfanyl)anilino]-1-(4-methoxyphenyl)-2-oxoethyl]-N-methyl-3-oxo-1,2-oxazole-5-carboxamide has a molecular weight of 492.00 g/mol, XLogP of 4.13, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-chloro-4-(trimethyl-λ4-sulfanyl)anilino]-1-(4-methoxyphenyl)-2-oxoethyl]-N-methyl-3-oxo-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 129055229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).