(E)-2-cyano-3-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-N-(2-oxo-3H-1,3-benzoxazol-5-yl)prop-2-enamide

C21H22N4O4 — CID 134020059

IUPAC(E)-2-cyano-3-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-N-(2-oxo-3H-1,3-benzoxazol-5-yl)prop-2-enamide
SMILESCOCC(C)n1c(C)cc(/C=C(\C#N)C(=O)Nc2ccc3oc(=O)[nH]c3c2)c1C
InChIInChI=1S/C21H22N4O4/c1-12-7-15(14(3)25(12)13(2)11-28-4)8-16(10-22)20(26)23-17-5-6-19-18(9-17)24-21(27)29-19/h5-9,13H,11H2,1-4H3,(H,23,26)(H,24,27)/b16-8+
InChIKeyDBPVQIVRLZPPCP-LZYBPNLTSA-N
MW394.43 g/mol
LogP3.29
Rot. Bonds6

About (E)-2-cyano-3-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-N-(2-oxo-3H-1,3-benzoxazol-5-yl)prop-2-enamide

(E)-2-cyano-3-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-N-(2-oxo-3H-1,3-benzoxazol-5-yl)prop-2-enamide (PubChem CID 134020059) has the molecular formula C21H22N4O4 and a molecular weight of 394.43 g/mol. Its IUPAC name is (E)-2-cyano-3-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-N-(2-oxo-3H-1,3-benzoxazol-5-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-N-(2-oxo-3H-1,3-benzoxazol-5-yl)prop-2-enamide
PubChem CID134020059
Molecular FormulaC21H22N4O4
Molecular Weight394.43 g/mol
Exact Mass394.16
IUPAC Name(E)-2-cyano-3-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-N-(2-oxo-3H-1,3-benzoxazol-5-yl)prop-2-enamide
SMILESCOCC(C)n1c(C)cc(/C=C(\C#N)C(=O)Nc2ccc3oc(=O)[nH]c3c2)c1C
InChIInChI=1S/C21H22N4O4/c1-12-7-15(14(3)25(12)13(2)11-28-4)8-16(10-22)20(26)23-17-5-6-19-18(9-17)24-21(27)29-19/h5-9,13H,11H2,1-4H3,(H,23,26)(H,24,27)/b16-8+
InChIKeyDBPVQIVRLZPPCP-LZYBPNLTSA-N
XLogP3.29
TPSA113.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 53.29
H-Bond Donors ≤ 52
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

(Z)-2-cyano-3-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-N-(4-propan-2-ylphenyl)prop-2-enamide
CID 55455452
(Z)-2-cyano-3-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-N-[4-(2-methylpropanoylamino)phenyl]prop-2-enamide
CID 55456612
(Z)-2-cyano-N-(3,5-dimethylphenyl)-3-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide
CID 55456183
(Z)-2-cyano-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]prop-2-enamide
CID 52513751
(Z)-2-cyano-3-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-N-(1-methylpyrazol-3-yl)prop-2-enamide
CID 51111278
(Z)-2-cyano-N-(4-fluoro-2-methylphenyl)-3-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide
CID 55455957
N-[4-[[[(Z)-2-cyano-3-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]prop-2-enoyl]amino]methyl]phenyl]furan-2-carboxamide
CID 55505391
(E)-2-cyano-3-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-N-[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]prop-2-enamide
CID 134028158
(Z)-2-cyano-N-[(2-ethoxyphenyl)methyl]-3-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide
CID 60565592
(Z)-2-cyano-N'-[2-(3,4-dimethylphenoxy)acetyl]-3-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]prop-2-enehydrazide
CID 55456111
(Z)-N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-2-cyano-3-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide
CID 60602137
[2-(dimethylamino)-2-oxoethyl] (E)-2-cyano-3-[1-[(2S)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]prop-2-enoate
CID 7651995

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-N-(2-oxo-3H-1,3-benzoxazol-5-yl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-3-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-N-(2-oxo-3H-1,3-benzoxazol-5-yl)prop-2-enamide (CID 134020059) is (E)-2-cyano-3-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-N-(2-oxo-3H-1,3-benzoxazol-5-yl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-N-(2-oxo-3H-1,3-benzoxazol-5-yl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-N-(2-oxo-3H-1,3-benzoxazol-5-yl)prop-2-enamide is COCC(C)n1c(C)cc(/C=C(\C#N)C(=O)Nc2ccc3oc(=O)[nH]c3c2)c1C.
What is the InChIKey of (E)-2-cyano-3-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-N-(2-oxo-3H-1,3-benzoxazol-5-yl)prop-2-enamide?
The InChIKey is DBPVQIVRLZPPCP-LZYBPNLTSA-N. The full InChI is InChI=1S/C21H22N4O4/c1-12-7-15(14(3)25(12)13(2)11-28-4)8-16(10-22)20(26)23-17-5-6-19-18(9-17)24-21(27)29-19/h5-9,13H,11H2,1-4H3,(H,23,26)(H,24,27)/b16-8+.
What are the key properties of (E)-2-cyano-3-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-N-(2-oxo-3H-1,3-benzoxazol-5-yl)prop-2-enamide?
(E)-2-cyano-3-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-N-(2-oxo-3H-1,3-benzoxazol-5-yl)prop-2-enamide has a molecular weight of 394.43 g/mol, XLogP of 3.29, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-N-(2-oxo-3H-1,3-benzoxazol-5-yl)prop-2-enamide is sourced from PubChem (CID 134020059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).