2-cyano-3-(5-cyano-1,2-dimethylpyrrol-3-yl)-N-(2-ethyl-1,3-benzoxazol-5-yl)prop-2-enamide

C20H17N5O2 — CID 71888481

IUPAC2-cyano-3-(5-cyano-1,2-dimethylpyrrol-3-yl)-N-(2-ethyl-1,3-benzoxazol-5-yl)prop-2-enamide
SMILESCCc1nc2cc(NC(=O)C(C#N)=Cc3cc(C#N)n(C)c3C)ccc2o1
InChIInChI=1S/C20H17N5O2/c1-4-19-24-17-9-15(5-6-18(17)27-19)23-20(26)14(10-21)7-13-8-16(11-22)25(3)12(13)2/h5-9H,4H2,1-3H3,(H,23,26)
InChIKeyOUZWHILEFIARJD-UHFFFAOYSA-N
MW359.39 g/mol
LogP3.45
Rot. Bonds4

About 2-cyano-3-(5-cyano-1,2-dimethylpyrrol-3-yl)-N-(2-ethyl-1,3-benzoxazol-5-yl)prop-2-enamide

2-cyano-3-(5-cyano-1,2-dimethylpyrrol-3-yl)-N-(2-ethyl-1,3-benzoxazol-5-yl)prop-2-enamide (PubChem CID 71888481) has the molecular formula C20H17N5O2 and a molecular weight of 359.39 g/mol. Its IUPAC name is 2-cyano-3-(5-cyano-1,2-dimethylpyrrol-3-yl)-N-(2-ethyl-1,3-benzoxazol-5-yl)prop-2-enamide.

Molecular Properties

Compound Name2-cyano-3-(5-cyano-1,2-dimethylpyrrol-3-yl)-N-(2-ethyl-1,3-benzoxazol-5-yl)prop-2-enamide
PubChem CID71888481
Molecular FormulaC20H17N5O2
Molecular Weight359.39 g/mol
Exact Mass359.14
IUPAC Name2-cyano-3-(5-cyano-1,2-dimethylpyrrol-3-yl)-N-(2-ethyl-1,3-benzoxazol-5-yl)prop-2-enamide
SMILESCCc1nc2cc(NC(=O)C(C#N)=Cc3cc(C#N)n(C)c3C)ccc2o1
InChIInChI=1S/C20H17N5O2/c1-4-19-24-17-9-15(5-6-18(17)27-19)23-20(26)14(10-21)7-13-8-16(11-22)25(3)12(13)2/h5-9H,4H2,1-3H3,(H,23,26)
InChIKeyOUZWHILEFIARJD-UHFFFAOYSA-N
XLogP3.45
TPSA107.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.39
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

(E)-2-cyano-3-(5-cyano-1,2-dimethylpyrrol-3-yl)-N'-(4-fluorophenyl)prop-2-enehydrazide
CID 167829340
(E)-2-cyano-3-(5-cyano-1,2-dimethylpyrrol-3-yl)-N-propan-2-ylprop-2-enamide
CID 32955139
(2S)-2-amino-N-(2-ethyl-1,3-benzoxazol-5-yl)propanamide;hydrochloride
CID 119290751
2-cyano-3-(5-cyano-1,2-dimethylpyrrol-3-yl)-N-(3-methoxypropyl)prop-2-enamide
CID 4562438
6-[(2-ethyl-1,3-benzoxazol-5-yl)amino]-6-oxohexanoic acid
CID 60933247
(E)-2-cyano-3-(5-cyano-1,2-dimethylpyrrol-3-yl)-N-cyclooctylprop-2-enamide
CID 46547542
7-amino-N-(2-ethyl-1,3-benzoxazol-5-yl)heptanamide
CID 60946050
2-[(2-ethyl-1,3-benzoxazol-6-yl)amino]ethene-1,1,2-tricarbonitrile
CID 168607856
4-amino-N-(2-ethyl-1,3-benzoxazol-5-yl)benzamide
CID 60945682
(E)-N-(3-chloro-4-methylphenyl)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enamide
CID 7900413
2-ethyl-N-methyl-1,3-benzoxazol-5-amine
CID 63090196
2-amino-N-(2-ethyl-1,3-benzoxazol-5-yl)-3-methylpentanamide
CID 60944281

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-(5-cyano-1,2-dimethylpyrrol-3-yl)-N-(2-ethyl-1,3-benzoxazol-5-yl)prop-2-enamide?
The IUPAC name of 2-cyano-3-(5-cyano-1,2-dimethylpyrrol-3-yl)-N-(2-ethyl-1,3-benzoxazol-5-yl)prop-2-enamide (CID 71888481) is 2-cyano-3-(5-cyano-1,2-dimethylpyrrol-3-yl)-N-(2-ethyl-1,3-benzoxazol-5-yl)prop-2-enamide.
What is the SMILES notation for 2-cyano-3-(5-cyano-1,2-dimethylpyrrol-3-yl)-N-(2-ethyl-1,3-benzoxazol-5-yl)prop-2-enamide?
The canonical SMILES for 2-cyano-3-(5-cyano-1,2-dimethylpyrrol-3-yl)-N-(2-ethyl-1,3-benzoxazol-5-yl)prop-2-enamide is CCc1nc2cc(NC(=O)C(C#N)=Cc3cc(C#N)n(C)c3C)ccc2o1.
What is the InChIKey of 2-cyano-3-(5-cyano-1,2-dimethylpyrrol-3-yl)-N-(2-ethyl-1,3-benzoxazol-5-yl)prop-2-enamide?
The InChIKey is OUZWHILEFIARJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5O2/c1-4-19-24-17-9-15(5-6-18(17)27-19)23-20(26)14(10-21)7-13-8-16(11-22)25(3)12(13)2/h5-9H,4H2,1-3H3,(H,23,26).
What are the key properties of 2-cyano-3-(5-cyano-1,2-dimethylpyrrol-3-yl)-N-(2-ethyl-1,3-benzoxazol-5-yl)prop-2-enamide?
2-cyano-3-(5-cyano-1,2-dimethylpyrrol-3-yl)-N-(2-ethyl-1,3-benzoxazol-5-yl)prop-2-enamide has a molecular weight of 359.39 g/mol, XLogP of 3.45, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-(5-cyano-1,2-dimethylpyrrol-3-yl)-N-(2-ethyl-1,3-benzoxazol-5-yl)prop-2-enamide is sourced from PubChem (CID 71888481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).