[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-(2,2-dimethylpropanoylamino)-4,5-dimethylthiophene-3-carboxylate

C21H22ClN3O4S — CID 46819438

IUPAC[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-(2,2-dimethylpropanoylamino)-4,5-dimethylthiophene-3-carboxylate
SMILESCc1sc(NC(=O)C(C)(C)C)c(C(=O)OCc2nnc(-c3ccc(Cl)cc3)o2)c1C
InChIInChI=1S/C21H22ClN3O4S/c1-11-12(2)30-18(23-20(27)21(3,4)5)16(11)19(26)28-10-15-24-25-17(29-15)13-6-8-14(22)9-7-13/h6-9H,10H2,1-5H3,(H,23,27)
InChIKeySAWOEAARLKCYNK-UHFFFAOYSA-N
MW447.94 g/mol
LogP5.41
Rot. Bonds5

About [5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-(2,2-dimethylpropanoylamino)-4,5-dimethylthiophene-3-carboxylate

[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-(2,2-dimethylpropanoylamino)-4,5-dimethylthiophene-3-carboxylate (PubChem CID 46819438) has the molecular formula C21H22ClN3O4S and a molecular weight of 447.94 g/mol. Its IUPAC name is [5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-(2,2-dimethylpropanoylamino)-4,5-dimethylthiophene-3-carboxylate.

Molecular Properties

Compound Name[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-(2,2-dimethylpropanoylamino)-4,5-dimethylthiophene-3-carboxylate
PubChem CID46819438
Molecular FormulaC21H22ClN3O4S
Molecular Weight447.94 g/mol
Exact Mass447.10
IUPAC Name[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-(2,2-dimethylpropanoylamino)-4,5-dimethylthiophene-3-carboxylate
SMILESCc1sc(NC(=O)C(C)(C)C)c(C(=O)OCc2nnc(-c3ccc(Cl)cc3)o2)c1C
InChIInChI=1S/C21H22ClN3O4S/c1-11-12(2)30-18(23-20(27)21(3,4)5)16(11)19(26)28-10-15-24-25-17(29-15)13-6-8-14(22)9-7-13/h6-9H,10H2,1-5H3,(H,23,27)
InChIKeySAWOEAARLKCYNK-UHFFFAOYSA-N
XLogP5.41
TPSA94.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.94
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(6-chloro-3-pyridinyl)methyl 2-(2,2-dimethylpropanoylamino)-4,5-dimethylthiophene-3-carboxylate
CID 31057220
methyl 5-[[2-(2,2-dimethylpropanoylamino)-4,5-dimethylthiophene-3-carbonyl]oxymethyl]furan-2-carboxylate
CID 32933113
[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 46660082
[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 6-methylimidazo[2,1-b][1,3]thiazole-2-carboxylate
CID 75438418
[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 2,3-dimethylbenzoate
CID 7968212
[2-(4-methylphenyl)-2-oxoethyl] 2-(2,2-dimethylpropanoylamino)-4,5-dimethylthiophene-3-carboxylate
CID 33068928
[2-(2,6-dichloroanilino)-2-oxoethyl] 2-(2,2-dimethylpropanoylamino)-4,5-dimethylthiophene-3-carboxylate
CID 27541612
[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-methoxybenzoate
CID 7861717
[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-[methyl(phenyl)carbamoyl]benzoate
CID 16510820
diethyl 5-[[2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 2243434
[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 5-bromofuran-2-carboxylate
CID 8014044
[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 3,4-dimethoxybenzoate
CID 8010721

Frequently Asked Questions

What is the IUPAC name of [5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-(2,2-dimethylpropanoylamino)-4,5-dimethylthiophene-3-carboxylate?
The IUPAC name of [5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-(2,2-dimethylpropanoylamino)-4,5-dimethylthiophene-3-carboxylate (CID 46819438) is [5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-(2,2-dimethylpropanoylamino)-4,5-dimethylthiophene-3-carboxylate.
What is the SMILES notation for [5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-(2,2-dimethylpropanoylamino)-4,5-dimethylthiophene-3-carboxylate?
The canonical SMILES for [5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-(2,2-dimethylpropanoylamino)-4,5-dimethylthiophene-3-carboxylate is Cc1sc(NC(=O)C(C)(C)C)c(C(=O)OCc2nnc(-c3ccc(Cl)cc3)o2)c1C.
What is the InChIKey of [5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-(2,2-dimethylpropanoylamino)-4,5-dimethylthiophene-3-carboxylate?
The InChIKey is SAWOEAARLKCYNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O4S/c1-11-12(2)30-18(23-20(27)21(3,4)5)16(11)19(26)28-10-15-24-25-17(29-15)13-6-8-14(22)9-7-13/h6-9H,10H2,1-5H3,(H,23,27).
What are the key properties of [5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-(2,2-dimethylpropanoylamino)-4,5-dimethylthiophene-3-carboxylate?
[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-(2,2-dimethylpropanoylamino)-4,5-dimethylthiophene-3-carboxylate has a molecular weight of 447.94 g/mol, XLogP of 5.41, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-(2,2-dimethylpropanoylamino)-4,5-dimethylthiophene-3-carboxylate is sourced from PubChem (CID 46819438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).