[1-(N-methylanilino)-1-oxopropan-2-yl] 3-(2-oxo-5-thiophen-2-yl-1,3,4-oxadiazol-3-yl)propanoate

C19H19N3O5S — CID 42920931

IUPAC[1-(N-methylanilino)-1-oxopropan-2-yl] 3-(2-oxo-5-thiophen-2-yl-1,3,4-oxadiazol-3-yl)propanoate
SMILESCC(OC(=O)CCn1nc(-c2cccs2)oc1=O)C(=O)N(C)c1ccccc1
InChIInChI=1S/C19H19N3O5S/c1-13(18(24)21(2)14-7-4-3-5-8-14)26-16(23)10-11-22-19(25)27-17(20-22)15-9-6-12-28-15/h3-9,12-13H,10-11H2,1-2H3
InChIKeyOCOSRECTLGEGLN-UHFFFAOYSA-N
MW401.44 g/mol
LogP2.55
Rot. Bonds7

About [1-(N-methylanilino)-1-oxopropan-2-yl] 3-(2-oxo-5-thiophen-2-yl-1,3,4-oxadiazol-3-yl)propanoate

[1-(N-methylanilino)-1-oxopropan-2-yl] 3-(2-oxo-5-thiophen-2-yl-1,3,4-oxadiazol-3-yl)propanoate (PubChem CID 42920931) has the molecular formula C19H19N3O5S and a molecular weight of 401.44 g/mol. Its IUPAC name is [1-(N-methylanilino)-1-oxopropan-2-yl] 3-(2-oxo-5-thiophen-2-yl-1,3,4-oxadiazol-3-yl)propanoate.

Molecular Properties

Compound Name[1-(N-methylanilino)-1-oxopropan-2-yl] 3-(2-oxo-5-thiophen-2-yl-1,3,4-oxadiazol-3-yl)propanoate
PubChem CID42920931
Molecular FormulaC19H19N3O5S
Molecular Weight401.44 g/mol
Exact Mass401.10
IUPAC Name[1-(N-methylanilino)-1-oxopropan-2-yl] 3-(2-oxo-5-thiophen-2-yl-1,3,4-oxadiazol-3-yl)propanoate
SMILESCC(OC(=O)CCn1nc(-c2cccs2)oc1=O)C(=O)N(C)c1ccccc1
InChIInChI=1S/C19H19N3O5S/c1-13(18(24)21(2)14-7-4-3-5-8-14)26-16(23)10-11-22-19(25)27-17(20-22)15-9-6-12-28-15/h3-9,12-13H,10-11H2,1-2H3
InChIKeyOCOSRECTLGEGLN-UHFFFAOYSA-N
XLogP2.55
TPSA94.64 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.44
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [1-(N-methylanilino)-1-oxopropan-2-yl] 3-(2-oxo-5-thiophen-2-yl-1,3,4-oxadiazol-3-yl)propanoate?
The IUPAC name of [1-(N-methylanilino)-1-oxopropan-2-yl] 3-(2-oxo-5-thiophen-2-yl-1,3,4-oxadiazol-3-yl)propanoate (CID 42920931) is [1-(N-methylanilino)-1-oxopropan-2-yl] 3-(2-oxo-5-thiophen-2-yl-1,3,4-oxadiazol-3-yl)propanoate.
What is the SMILES notation for [1-(N-methylanilino)-1-oxopropan-2-yl] 3-(2-oxo-5-thiophen-2-yl-1,3,4-oxadiazol-3-yl)propanoate?
The canonical SMILES for [1-(N-methylanilino)-1-oxopropan-2-yl] 3-(2-oxo-5-thiophen-2-yl-1,3,4-oxadiazol-3-yl)propanoate is CC(OC(=O)CCn1nc(-c2cccs2)oc1=O)C(=O)N(C)c1ccccc1.
What is the InChIKey of [1-(N-methylanilino)-1-oxopropan-2-yl] 3-(2-oxo-5-thiophen-2-yl-1,3,4-oxadiazol-3-yl)propanoate?
The InChIKey is OCOSRECTLGEGLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O5S/c1-13(18(24)21(2)14-7-4-3-5-8-14)26-16(23)10-11-22-19(25)27-17(20-22)15-9-6-12-28-15/h3-9,12-13H,10-11H2,1-2H3.
What are the key properties of [1-(N-methylanilino)-1-oxopropan-2-yl] 3-(2-oxo-5-thiophen-2-yl-1,3,4-oxadiazol-3-yl)propanoate?
[1-(N-methylanilino)-1-oxopropan-2-yl] 3-(2-oxo-5-thiophen-2-yl-1,3,4-oxadiazol-3-yl)propanoate has a molecular weight of 401.44 g/mol, XLogP of 2.55, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(N-methylanilino)-1-oxopropan-2-yl] 3-(2-oxo-5-thiophen-2-yl-1,3,4-oxadiazol-3-yl)propanoate is sourced from PubChem (CID 42920931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).