[5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[(3-methylthiophene-2-carbonyl)amino]-1,2-oxazol-3-yl] N-ethylcarbamate

C21H23N3O6S — CID 136970089

IUPAC[5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[(3-methylthiophene-2-carbonyl)amino]-1,2-oxazol-3-yl] N-ethylcarbamate
SMILESCCNC(=O)Oc1noc(-c2cc(C(C)C)c(O)cc2O)c1NC(=O)c1sccc1C
InChIInChI=1S/C21H23N3O6S/c1-5-22-21(28)29-20-16(23-19(27)18-11(4)6-7-31-18)17(30-24-20)13-8-12(10(2)3)14(25)9-15(13)26/h6-10,25-26H,5H2,1-4H3,(H,22,28)(H,23,27)
InChIKeyAYLOUYARRNNECG-UHFFFAOYSA-N
MW445.50 g/mol
LogP4.61
Rot. Bonds6

About [5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[(3-methylthiophene-2-carbonyl)amino]-1,2-oxazol-3-yl] N-ethylcarbamate

[5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[(3-methylthiophene-2-carbonyl)amino]-1,2-oxazol-3-yl] N-ethylcarbamate (PubChem CID 136970089) has the molecular formula C21H23N3O6S and a molecular weight of 445.50 g/mol. Its IUPAC name is [5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[(3-methylthiophene-2-carbonyl)amino]-1,2-oxazol-3-yl] N-ethylcarbamate.

Molecular Properties

Compound Name[5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[(3-methylthiophene-2-carbonyl)amino]-1,2-oxazol-3-yl] N-ethylcarbamate
PubChem CID136970089
Molecular FormulaC21H23N3O6S
Molecular Weight445.50 g/mol
Exact Mass445.13
IUPAC Name[5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[(3-methylthiophene-2-carbonyl)amino]-1,2-oxazol-3-yl] N-ethylcarbamate
SMILESCCNC(=O)Oc1noc(-c2cc(C(C)C)c(O)cc2O)c1NC(=O)c1sccc1C
InChIInChI=1S/C21H23N3O6S/c1-5-22-21(28)29-20-16(23-19(27)18-11(4)6-7-31-18)17(30-24-20)13-8-12(10(2)3)14(25)9-15(13)26/h6-10,25-26H,5H2,1-4H3,(H,22,28)(H,23,27)
InChIKeyAYLOUYARRNNECG-UHFFFAOYSA-N
XLogP4.61
TPSA133.92 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.50
LogP ≤ 54.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-(iodomethyl)-4-[(3-methylthiophene-2-carbonyl)amino]-1,2-oxazole-3-carboxamide
CID 147495811
4-(cyclohexanecarbonylamino)-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1,2-oxazole-3-carboxamide;5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-4-[(3-methylthiophene-2-carbonyl)amino]-1,2-oxazole-3-carboxamide;5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-4-[[4-(trifluoromethyl)cyclohexanecarbonyl]amino]-1,2-oxazole-3-carboxamide
CID 159856970
5-(2,4-dihydroxy-5-propan-2-ylphenyl)-3-N-ethyl-1,2-oxazole-3,4-dicarboxamide
CID 136970109
N-[3-(3-aminopropanoyl)-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-1,2-oxazol-4-yl]-4-bromobenzamide
CID 141253058
5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-4-[4-(morpholin-4-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide;molecular hydrogen
CID 167677624
N-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)-3-methylsulfanylthiophene-2-carboxamide
CID 75430929
1-[5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-(ethylaminomethyl)phenyl]-1,2-oxazol-3-yl]butan-1-one
CID 160685278
5-ethyl-2-[(3-methylthiophene-2-carbonyl)amino]thiophene-3-carboxylic acid
CID 63616189
5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-4-[4-[[[3-(hydroxyamino)-3-oxopropyl]amino]methyl]phenyl]-1,2-oxazole-3-carboxamide
CID 135858887
disodium;[2-[3-(ethylcarbamoyl)-4-(5-methyl-1,2,4-oxadiazol-3-yl)-1,2-oxazol-5-yl]-5-hydroxy-4-propan-2-ylphenyl] phosphate
CID 136612956
ethyl 2-(2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl)-2-[4-[5-(2,4-dihydroxy-5-propan-2-ylphenyl)-3-(ethylcarbamoyl)-1,2-oxazol-4-yl]phenyl]acetate
CID 145426464
N-[2-(ethylamino)ethyl]-3-methylthiophene-2-carboxamide;hydrochloride
CID 119505169

Frequently Asked Questions

What is the IUPAC name of [5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[(3-methylthiophene-2-carbonyl)amino]-1,2-oxazol-3-yl] N-ethylcarbamate?
The IUPAC name of [5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[(3-methylthiophene-2-carbonyl)amino]-1,2-oxazol-3-yl] N-ethylcarbamate (CID 136970089) is [5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[(3-methylthiophene-2-carbonyl)amino]-1,2-oxazol-3-yl] N-ethylcarbamate.
What is the SMILES notation for [5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[(3-methylthiophene-2-carbonyl)amino]-1,2-oxazol-3-yl] N-ethylcarbamate?
The canonical SMILES for [5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[(3-methylthiophene-2-carbonyl)amino]-1,2-oxazol-3-yl] N-ethylcarbamate is CCNC(=O)Oc1noc(-c2cc(C(C)C)c(O)cc2O)c1NC(=O)c1sccc1C.
What is the InChIKey of [5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[(3-methylthiophene-2-carbonyl)amino]-1,2-oxazol-3-yl] N-ethylcarbamate?
The InChIKey is AYLOUYARRNNECG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O6S/c1-5-22-21(28)29-20-16(23-19(27)18-11(4)6-7-31-18)17(30-24-20)13-8-12(10(2)3)14(25)9-15(13)26/h6-10,25-26H,5H2,1-4H3,(H,22,28)(H,23,27).
What are the key properties of [5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[(3-methylthiophene-2-carbonyl)amino]-1,2-oxazol-3-yl] N-ethylcarbamate?
[5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[(3-methylthiophene-2-carbonyl)amino]-1,2-oxazol-3-yl] N-ethylcarbamate has a molecular weight of 445.50 g/mol, XLogP of 4.61, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[(3-methylthiophene-2-carbonyl)amino]-1,2-oxazol-3-yl] N-ethylcarbamate is sourced from PubChem (CID 136970089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).