(E)-3-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-N-(3-phenylprop-2-ynyl)prop-2-enamide

C22H21N3O2 — CID 24669070

IUPAC(E)-3-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-N-(3-phenylprop-2-ynyl)prop-2-enamide
SMILESCc1cc(-n2c(C)cc(/C=C/C(=O)NCC#Cc3ccccc3)c2C)no1
InChIInChI=1S/C22H21N3O2/c1-16-14-20(18(3)25(16)21-15-17(2)27-24-21)11-12-22(26)23-13-7-10-19-8-5-4-6-9-19/h4-6,8-9,11-12,14-15H,13H2,1-3H3,(H,23,26)/b12-11+
InChIKeyLFDYHPNUOXPZEV-VAWYXSNFSA-N
MW359.43 g/mol
LogP3.57
Rot. Bonds4

About (E)-3-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-N-(3-phenylprop-2-ynyl)prop-2-enamide

(E)-3-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-N-(3-phenylprop-2-ynyl)prop-2-enamide (PubChem CID 24669070) has the molecular formula C22H21N3O2 and a molecular weight of 359.43 g/mol. Its IUPAC name is (E)-3-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-N-(3-phenylprop-2-ynyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-N-(3-phenylprop-2-ynyl)prop-2-enamide
PubChem CID24669070
Molecular FormulaC22H21N3O2
Molecular Weight359.43 g/mol
Exact Mass359.16
IUPAC Name(E)-3-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-N-(3-phenylprop-2-ynyl)prop-2-enamide
SMILESCc1cc(-n2c(C)cc(/C=C/C(=O)NCC#Cc3ccccc3)c2C)no1
InChIInChI=1S/C22H21N3O2/c1-16-14-20(18(3)25(16)21-15-17(2)27-24-21)11-12-22(26)23-13-7-10-19-8-5-4-6-9-19/h4-6,8-9,11-12,14-15H,13H2,1-3H3,(H,23,26)/b12-11+
InChIKeyLFDYHPNUOXPZEV-VAWYXSNFSA-N
XLogP3.57
TPSA60.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]prop-2-enoic acid
CID 4961820
2-[(E)-3-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]prop-2-enoyl]oxyethyl benzoate
CID 43022303
(E)-N-[(3R)-1-benzylpyrrolidin-3-yl]-3-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]prop-2-enamide
CID 9488599
(E)-3-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)prop-2-enamide
CID 24652562
[2-[2-(2-methoxyphenyl)ethylamino]-2-oxoethyl] (E)-3-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]prop-2-enoate
CID 18205606
[2-oxo-2-(pentylamino)ethyl] (E)-3-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]prop-2-enoate
CID 8647827
(E)-3-naphthalen-1-yl-N-(3-phenylprop-2-ynyl)prop-2-enamide
CID 24669101
(E)-1-(2,4-difluorophenyl)-3-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]prop-2-en-1-one
CID 9211966
(E)-3-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-N-[1-(4-methylphenyl)-2-morpholin-4-ylethyl]prop-2-enamide
CID 24517387
(E)-3-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-N-[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide
CID 166195501
[2-(6-methylheptan-2-ylamino)-2-oxoethyl] (E)-3-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]prop-2-enoate
CID 18230620
1-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-[[5-[(E)-2-phenylethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 55517683

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-N-(3-phenylprop-2-ynyl)prop-2-enamide?
The IUPAC name of (E)-3-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-N-(3-phenylprop-2-ynyl)prop-2-enamide (CID 24669070) is (E)-3-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-N-(3-phenylprop-2-ynyl)prop-2-enamide.
What is the SMILES notation for (E)-3-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-N-(3-phenylprop-2-ynyl)prop-2-enamide?
The canonical SMILES for (E)-3-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-N-(3-phenylprop-2-ynyl)prop-2-enamide is Cc1cc(-n2c(C)cc(/C=C/C(=O)NCC#Cc3ccccc3)c2C)no1.
What is the InChIKey of (E)-3-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-N-(3-phenylprop-2-ynyl)prop-2-enamide?
The InChIKey is LFDYHPNUOXPZEV-VAWYXSNFSA-N. The full InChI is InChI=1S/C22H21N3O2/c1-16-14-20(18(3)25(16)21-15-17(2)27-24-21)11-12-22(26)23-13-7-10-19-8-5-4-6-9-19/h4-6,8-9,11-12,14-15H,13H2,1-3H3,(H,23,26)/b12-11+.
What are the key properties of (E)-3-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-N-(3-phenylprop-2-ynyl)prop-2-enamide?
(E)-3-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-N-(3-phenylprop-2-ynyl)prop-2-enamide has a molecular weight of 359.43 g/mol, XLogP of 3.57, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-N-(3-phenylprop-2-ynyl)prop-2-enamide is sourced from PubChem (CID 24669070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).