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

C23H27N3O5S — CID 129055111

IUPACN-[1-(4-methoxyphenyl)-2-oxo-2-[4-(trimethyl-λ4-sulfanyl)anilino]ethyl]-N-methyl-2-oxo-3H-1,3-oxazole-4-carboxamide
SMILESCOc1ccc(C(C(=O)Nc2ccc(S(C)(C)C)cc2)N(C)C(=O)c2coc(=O)[nH]2)cc1
InChIInChI=1S/C23H27N3O5S/c1-26(22(28)19-14-31-23(29)25-19)20(15-6-10-17(30-2)11-7-15)21(27)24-16-8-12-18(13-9-16)32(3,4)5/h6-14,20H,1-5H3,(H,24,27)(H,25,29)
InChIKeyFLOGSDKOYXFRSW-UHFFFAOYSA-N
MW457.55 g/mol
LogP3.48
Rot. Bonds7

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

N-[1-(4-methoxyphenyl)-2-oxo-2-[4-(trimethyl-λ4-sulfanyl)anilino]ethyl]-N-methyl-2-oxo-3H-1,3-oxazole-4-carboxamide (PubChem CID 129055111) has the molecular formula C23H27N3O5S and a molecular weight of 457.55 g/mol. Its IUPAC name is N-[1-(4-methoxyphenyl)-2-oxo-2-[4-(trimethyl-λ4-sulfanyl)anilino]ethyl]-N-methyl-2-oxo-3H-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-[1-(4-methoxyphenyl)-2-oxo-2-[4-(trimethyl-λ4-sulfanyl)anilino]ethyl]-N-methyl-2-oxo-3H-1,3-oxazole-4-carboxamide
PubChem CID129055111
Molecular FormulaC23H27N3O5S
Molecular Weight457.55 g/mol
Exact Mass457.17
IUPAC NameN-[1-(4-methoxyphenyl)-2-oxo-2-[4-(trimethyl-λ4-sulfanyl)anilino]ethyl]-N-methyl-2-oxo-3H-1,3-oxazole-4-carboxamide
SMILESCOc1ccc(C(C(=O)Nc2ccc(S(C)(C)C)cc2)N(C)C(=O)c2coc(=O)[nH]2)cc1
InChIInChI=1S/C23H27N3O5S/c1-26(22(28)19-14-31-23(29)25-19)20(15-6-10-17(30-2)11-7-15)21(27)24-16-8-12-18(13-9-16)32(3,4)5/h6-14,20H,1-5H3,(H,24,27)(H,25,29)
InChIKeyFLOGSDKOYXFRSW-UHFFFAOYSA-N
XLogP3.48
TPSA104.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.55
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-(4-methoxyphenyl)-2-oxo-2-[4-(trimethyl-λ4-sulfanyl)anilino]ethyl]-N-methyl-2-oxo-3H-1,3-oxazole-4-carboxamide?
The IUPAC name of 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) is N-[1-(4-methoxyphenyl)-2-oxo-2-[4-(trimethyl-λ4-sulfanyl)anilino]ethyl]-N-methyl-2-oxo-3H-1,3-oxazole-4-carboxamide.
What is the SMILES notation for N-[1-(4-methoxyphenyl)-2-oxo-2-[4-(trimethyl-λ4-sulfanyl)anilino]ethyl]-N-methyl-2-oxo-3H-1,3-oxazole-4-carboxamide?
The canonical SMILES for N-[1-(4-methoxyphenyl)-2-oxo-2-[4-(trimethyl-λ4-sulfanyl)anilino]ethyl]-N-methyl-2-oxo-3H-1,3-oxazole-4-carboxamide is COc1ccc(C(C(=O)Nc2ccc(S(C)(C)C)cc2)N(C)C(=O)c2coc(=O)[nH]2)cc1.
What is the InChIKey of N-[1-(4-methoxyphenyl)-2-oxo-2-[4-(trimethyl-λ4-sulfanyl)anilino]ethyl]-N-methyl-2-oxo-3H-1,3-oxazole-4-carboxamide?
The InChIKey is FLOGSDKOYXFRSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O5S/c1-26(22(28)19-14-31-23(29)25-19)20(15-6-10-17(30-2)11-7-15)21(27)24-16-8-12-18(13-9-16)32(3,4)5/h6-14,20H,1-5H3,(H,24,27)(H,25,29).
What are the key properties of N-[1-(4-methoxyphenyl)-2-oxo-2-[4-(trimethyl-λ4-sulfanyl)anilino]ethyl]-N-methyl-2-oxo-3H-1,3-oxazole-4-carboxamide?
N-[1-(4-methoxyphenyl)-2-oxo-2-[4-(trimethyl-λ4-sulfanyl)anilino]ethyl]-N-methyl-2-oxo-3H-1,3-oxazole-4-carboxamide has a molecular weight of 457.55 g/mol, XLogP of 3.48, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-methoxyphenyl)-2-oxo-2-[4-(trimethyl-λ4-sulfanyl)anilino]ethyl]-N-methyl-2-oxo-3H-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 129055111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).