[(1R)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl] (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate

C21H22N4O3S — CID 7705679

IUPAC[(1R)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl] (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate
SMILESCCCn1c(C)cc(/C=C(\C#N)C(=O)O[C@H](C)c2nnc(-c3cccs3)o2)c1C
InChIInChI=1S/C21H22N4O3S/c1-5-8-25-13(2)10-16(14(25)3)11-17(12-22)21(26)27-15(4)19-23-24-20(28-19)18-7-6-9-29-18/h6-7,9-11,15H,5,8H2,1-4H3/b17-11+/t15-/m1/s1
InChIKeyFIEIZNDBZXYDPM-QAEAHILHSA-N
MW410.50 g/mol
LogP4.84
Rot. Bonds7

About [(1R)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl] (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate

[(1R)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl] (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate (PubChem CID 7705679) has the molecular formula C21H22N4O3S and a molecular weight of 410.50 g/mol. Its IUPAC name is [(1R)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl] (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate.

Molecular Properties

Compound Name[(1R)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl] (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate
PubChem CID7705679
Molecular FormulaC21H22N4O3S
Molecular Weight410.50 g/mol
Exact Mass410.14
IUPAC Name[(1R)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl] (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate
SMILESCCCn1c(C)cc(/C=C(\C#N)C(=O)O[C@H](C)c2nnc(-c3cccs3)o2)c1C
InChIInChI=1S/C21H22N4O3S/c1-5-8-25-13(2)10-16(14(25)3)11-17(12-22)21(26)27-15(4)19-23-24-20(28-19)18-7-6-9-29-18/h6-7,9-11,15H,5,8H2,1-4H3/b17-11+/t15-/m1/s1
InChIKeyFIEIZNDBZXYDPM-QAEAHILHSA-N
XLogP4.84
TPSA93.94 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl (E)-2-cyano-3-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate
CID 55391916
[(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] (E)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]prop-2-enoate
CID 7629376
(2-oxo-2-thiophen-2-ylethyl) (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate
CID 7819451
(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl (E)-2-cyano-3-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]prop-2-enoate
CID 16578837
(1-oxo-1-pyrrolidin-1-ylpropan-2-yl) (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate
CID 55319753
[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate
CID 7819139
[(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl] (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate
CID 8558198
(E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-(1,3-thiazol-2-yl)prop-2-enamide
CID 6212956
[1-(4-chloroanilino)-1-oxopropan-2-yl] (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate
CID 18224609
1,3-benzothiazol-2-ylmethyl (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate
CID 2524097
[(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl] 2-(3,4-dimethylphenyl)sulfanylacetate
CID 7715970
[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxo-1-phenylethyl] (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate
CID 24526472

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl] (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate?
The IUPAC name of [(1R)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl] (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate (CID 7705679) is [(1R)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl] (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate.
What is the SMILES notation for [(1R)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl] (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate?
The canonical SMILES for [(1R)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl] (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate is CCCn1c(C)cc(/C=C(\C#N)C(=O)O[C@H](C)c2nnc(-c3cccs3)o2)c1C.
What is the InChIKey of [(1R)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl] (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate?
The InChIKey is FIEIZNDBZXYDPM-QAEAHILHSA-N. The full InChI is InChI=1S/C21H22N4O3S/c1-5-8-25-13(2)10-16(14(25)3)11-17(12-22)21(26)27-15(4)19-23-24-20(28-19)18-7-6-9-29-18/h6-7,9-11,15H,5,8H2,1-4H3/b17-11+/t15-/m1/s1.
What are the key properties of [(1R)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl] (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate?
[(1R)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl] (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate has a molecular weight of 410.50 g/mol, XLogP of 4.84, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl] (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate is sourced from PubChem (CID 7705679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).