(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

C26H32N4O3 — CID 24517387

IUPAC(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
SMILESCc1ccc(C(CN2CCOCC2)NC(=O)/C=C/c2cc(C)n(-c3cc(C)on3)c2C)cc1
InChIInChI=1S/C26H32N4O3/c1-18-5-7-22(8-6-18)24(17-29-11-13-32-14-12-29)27-26(31)10-9-23-15-19(2)30(21(23)4)25-16-20(3)33-28-25/h5-10,15-16,24H,11-14,17H2,1-4H3,(H,27,31)/b10-9+
InChIKeyTXNVDPYKOWNDHS-MDZDMXLPSA-N
MW448.57 g/mol
LogP3.90
Rot. Bonds7

About (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

(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 (PubChem CID 24517387) has the molecular formula C26H32N4O3 and a molecular weight of 448.57 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID24517387
Molecular FormulaC26H32N4O3
Molecular Weight448.57 g/mol
Exact Mass448.25
IUPAC Name(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
SMILESCc1ccc(C(CN2CCOCC2)NC(=O)/C=C/c2cc(C)n(-c3cc(C)on3)c2C)cc1
InChIInChI=1S/C26H32N4O3/c1-18-5-7-22(8-6-18)24(17-29-11-13-32-14-12-29)27-26(31)10-9-23-15-19(2)30(21(23)4)25-16-20(3)33-28-25/h5-10,15-16,24H,11-14,17H2,1-4H3,(H,27,31)/b10-9+
InChIKeyTXNVDPYKOWNDHS-MDZDMXLPSA-N
XLogP3.90
TPSA72.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.57
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(2-methoxy-5-methylphenyl)-N-[1-(4-methylphenyl)-2-morpholin-4-ylethyl]prop-2-enamide
CID 24505100
(E)-N-[1-(4-methylphenyl)-2-morpholin-4-ylethyl]-3-(2,4,5-trimethoxyphenyl)prop-2-enamide
CID 24505091
(E)-3-(3-methylphenyl)-N-[(1R)-1-(4-methylphenyl)-2-morpholin-4-ylethyl]prop-2-enamide
CID 9144809
(E)-3-(3-methylphenyl)-N-[(1S)-1-(4-methylphenyl)-2-morpholin-4-ylethyl]prop-2-enamide
CID 9144807
(E)-3-(4-fluorophenyl)-N-[(1S)-1-(4-methylphenyl)-2-morpholin-4-ylethyl]prop-2-enamide
CID 9144485
(E)-N-[(1S)-1-(4-methylphenyl)-2-morpholin-4-ylethyl]-3-(5-methylthiophen-2-yl)prop-2-enamide
CID 9144799
(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
(E)-3-(2,3-dimethoxyphenyl)-N-[(1S)-1-(4-methylphenyl)-2-morpholin-4-ylethyl]prop-2-enamide
CID 9144497
(E)-3-(3-chlorophenyl)-N-[(1S)-1-(4-methylphenyl)-2-morpholin-4-ylethyl]prop-2-enamide
CID 9144457
3-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]prop-2-enoic acid
CID 4961820
(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
2,5-dimethyl-N-(2-methyl-3-morpholin-4-ylpropyl)-1-(5-methyl-1,2-oxazol-3-yl)pyrrole-3-carboxamide
CID 136527092

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-[1-(4-methylphenyl)-2-morpholin-4-ylethyl]prop-2-enamide?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1ccc(C(CN2CCOCC2)NC(=O)/C=C/c2cc(C)n(-c3cc(C)on3)c2C)cc1.
What is the InChIKey of (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?
The InChIKey is TXNVDPYKOWNDHS-MDZDMXLPSA-N. The full InChI is InChI=1S/C26H32N4O3/c1-18-5-7-22(8-6-18)24(17-29-11-13-32-14-12-29)27-26(31)10-9-23-15-19(2)30(21(23)4)25-16-20(3)33-28-25/h5-10,15-16,24H,11-14,17H2,1-4H3,(H,27,31)/b10-9+.
What are the key properties of (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?
(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 has a molecular weight of 448.57 g/mol, XLogP of 3.90, 7 rotatable bonds, 1 hydrogen bond donors, and 6 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-[1-(4-methylphenyl)-2-morpholin-4-ylethyl]prop-2-enamide is sourced from PubChem (CID 24517387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).