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

C19H18ClN3O4S — CID 16566498

IUPACmethyl 2-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]-4,5-dimethylthiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)CCc2nc(-c3ccc(Cl)cc3)no2)sc(C)c1C
InChIInChI=1S/C19H18ClN3O4S/c1-10-11(2)28-18(16(10)19(25)26-3)21-14(24)8-9-15-22-17(23-27-15)12-4-6-13(20)7-5-12/h4-7H,8-9H2,1-3H3,(H,21,24)
InChIKeyILBOXVONIRMPEP-UHFFFAOYSA-N
MW419.89 g/mol
LogP4.43
Rot. Bonds6

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

methyl 2-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]-4,5-dimethylthiophene-3-carboxylate (PubChem CID 16566498) has the molecular formula C19H18ClN3O4S and a molecular weight of 419.89 g/mol. Its IUPAC name is methyl 2-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]-4,5-dimethylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]-4,5-dimethylthiophene-3-carboxylate
PubChem CID16566498
Molecular FormulaC19H18ClN3O4S
Molecular Weight419.89 g/mol
Exact Mass419.07
IUPAC Namemethyl 2-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]-4,5-dimethylthiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)CCc2nc(-c3ccc(Cl)cc3)no2)sc(C)c1C
InChIInChI=1S/C19H18ClN3O4S/c1-10-11(2)28-18(16(10)19(25)26-3)21-14(24)8-9-15-22-17(23-27-15)12-4-6-13(20)7-5-12/h4-7H,8-9H2,1-3H3,(H,21,24)
InChIKeyILBOXVONIRMPEP-UHFFFAOYSA-N
XLogP4.43
TPSA94.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.89
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 2-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]-4,5-dimethylthiophene-3-carboxylate with MolForge

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Related Compounds

ethyl 2-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]-4,5-dimethylthiophene-3-carboxylate
CID 17354588
N-(4-chlorophenyl)-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 3422358
3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-(3,5-dimethyl-1,2-oxazol-4-yl)propanamide
CID 51098095
diethyl 2-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]propanedioate
CID 33247967
3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-[(2-methyl-1,3-thiazol-5-yl)methyl]propanamide
CID 86825780
3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide
CID 17344209
3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-N-(4-chlorophenyl)propanamide
CID 100759437
N-(4-chlorophenyl)-3-[3-(4-phenylphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 100762340
3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-[5-(methanesulfonamido)-1,3,4-thiadiazol-2-yl]propanamide
CID 55818368
3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-[(2S)-1-methoxypropan-2-yl]propanamide
CID 94051750
3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-(4-methylsulfanylphenyl)propanamide
CID 9180330
(4-chlorophenyl) 3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoate
CID 24592474

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]-4,5-dimethylthiophene-3-carboxylate?
The IUPAC name of methyl 2-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]-4,5-dimethylthiophene-3-carboxylate (CID 16566498) is methyl 2-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]-4,5-dimethylthiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]-4,5-dimethylthiophene-3-carboxylate?
The canonical SMILES for methyl 2-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]-4,5-dimethylthiophene-3-carboxylate is COC(=O)c1c(NC(=O)CCc2nc(-c3ccc(Cl)cc3)no2)sc(C)c1C.
What is the InChIKey of methyl 2-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]-4,5-dimethylthiophene-3-carboxylate?
The InChIKey is ILBOXVONIRMPEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN3O4S/c1-10-11(2)28-18(16(10)19(25)26-3)21-14(24)8-9-15-22-17(23-27-15)12-4-6-13(20)7-5-12/h4-7H,8-9H2,1-3H3,(H,21,24).
What are the key properties of methyl 2-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]-4,5-dimethylthiophene-3-carboxylate?
methyl 2-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]-4,5-dimethylthiophene-3-carboxylate has a molecular weight of 419.89 g/mol, XLogP of 4.43, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]-4,5-dimethylthiophene-3-carboxylate is sourced from PubChem (CID 16566498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).