(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

C23H28N4O3S — CID 24652562

IUPAC(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
SMILESCc1cc(-n2c(C)cc(/C=C/C(=O)NCC(c3cccs3)N3CCOCC3)c2C)no1
InChIInChI=1S/C23H28N4O3S/c1-16-13-19(18(3)27(16)22-14-17(2)30-25-22)6-7-23(28)24-15-20(21-5-4-12-31-21)26-8-10-29-11-9-26/h4-7,12-14,20H,8-11,15H2,1-3H3,(H,24,28)/b7-6+
InChIKeyOPBPBLZVRMCIHB-VOTSOKGWSA-N
MW440.57 g/mol
LogP3.65
Rot. Bonds7

About (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

(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 (PubChem CID 24652562) has the molecular formula C23H28N4O3S and a molecular weight of 440.57 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID24652562
Molecular FormulaC23H28N4O3S
Molecular Weight440.57 g/mol
Exact Mass440.19
IUPAC Name(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
SMILESCc1cc(-n2c(C)cc(/C=C/C(=O)NCC(c3cccs3)N3CCOCC3)c2C)no1
InChIInChI=1S/C23H28N4O3S/c1-16-13-19(18(3)27(16)22-14-17(2)30-25-22)6-7-23(28)24-15-20(21-5-4-12-31-21)26-8-10-29-11-9-26/h4-7,12-14,20H,8-11,15H2,1-3H3,(H,24,28)/b7-6+
InChIKeyOPBPBLZVRMCIHB-VOTSOKGWSA-N
XLogP3.65
TPSA72.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.57
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(E)-3-[2,5-dimethyl-1-(2-propan-2-ylpyrazol-3-yl)pyrrol-3-yl]-N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)prop-2-enamide
CID 24652561
5-methyl-N-[(2S)-2-morpholin-4-yl-2-thiophen-2-ylethyl]-1,2-oxazole-3-carboxamide
CID 93482387
3-(3,4-dimethoxyphenyl)-N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)prop-2-enamide
CID 5207843
N-[(2R)-2-morpholin-4-yl-2-thiophen-2-ylethyl]prop-2-enamide
CID 7713761
(E)-3-(5-bromofuran-2-yl)-N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)prop-2-enamide
CID 47005195
5-methyl-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)-1,2-oxazole-3-carboxamide
CID 51075751
(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[(2R)-2-morpholin-4-yl-2-thiophen-2-ylethyl]prop-2-enamide
CID 37101741
N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-5-thiophen-2-yl-1,2-oxazole-3-carboxamide
CID 20899204
2-(5-methyl-1,2-oxazol-3-yl)-N-[2-(4-methylpiperazin-1-yl)-2-thiophen-2-ylethyl]acetamide
CID 110622459
(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
3-acetamido-N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)benzamide
CID 18150838
N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)pyridine-4-carboxamide
CID 47007223

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-(2-morpholin-4-yl-2-thiophen-2-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-(2-morpholin-4-yl-2-thiophen-2-ylethyl)prop-2-enamide (CID 24652562) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1cc(-n2c(C)cc(/C=C/C(=O)NCC(c3cccs3)N3CCOCC3)c2C)no1.
What is the InChIKey of (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?
The InChIKey is OPBPBLZVRMCIHB-VOTSOKGWSA-N. The full InChI is InChI=1S/C23H28N4O3S/c1-16-13-19(18(3)27(16)22-14-17(2)30-25-22)6-7-23(28)24-15-20(21-5-4-12-31-21)26-8-10-29-11-9-26/h4-7,12-14,20H,8-11,15H2,1-3H3,(H,24,28)/b7-6+.
What are the key properties of (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?
(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 has a molecular weight of 440.57 g/mol, XLogP of 3.65, 7 rotatable bonds, 1 hydrogen bond donors, and 7 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-(2-morpholin-4-yl-2-thiophen-2-ylethyl)prop-2-enamide is sourced from PubChem (CID 24652562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).