(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

C25H33N5O2S — CID 24652561

IUPAC(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
SMILESCc1cc(/C=C/C(=O)NCC(c2cccs2)N2CCOCC2)c(C)n1-c1ccnn1C(C)C
InChIInChI=1S/C25H33N5O2S/c1-18(2)30-25(9-10-27-30)29-19(3)16-21(20(29)4)7-8-24(31)26-17-22(23-6-5-15-33-23)28-11-13-32-14-12-28/h5-10,15-16,18,22H,11-14,17H2,1-4H3,(H,26,31)/b8-7+
InChIKeyAWFSTGHDFBTCRN-BQYQJAHWSA-N
MW467.64 g/mol
LogP4.14
Rot. Bonds8

About (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

(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 (PubChem CID 24652561) has the molecular formula C25H33N5O2S and a molecular weight of 467.64 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID24652561
Molecular FormulaC25H33N5O2S
Molecular Weight467.64 g/mol
Exact Mass467.24
IUPAC Name(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
SMILESCc1cc(/C=C/C(=O)NCC(c2cccs2)N2CCOCC2)c(C)n1-c1ccnn1C(C)C
InChIInChI=1S/C25H33N5O2S/c1-18(2)30-25(9-10-27-30)29-19(3)16-21(20(29)4)7-8-24(31)26-17-22(23-6-5-15-33-23)28-11-13-32-14-12-28/h5-10,15-16,18,22H,11-14,17H2,1-4H3,(H,26,31)/b8-7+
InChIKeyAWFSTGHDFBTCRN-BQYQJAHWSA-N
XLogP4.14
TPSA64.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.64
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(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
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
(2R)-N-[(2S)-2-morpholin-4-yl-2-thiophen-2-ylethyl]-2-pyrazol-1-ylpropanamide
CID 94036104
(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[(2R)-2-morpholin-4-yl-2-thiophen-2-ylethyl]prop-2-enamide
CID 37101741
5-methyl-N-[(2S)-2-morpholin-4-yl-2-thiophen-2-ylethyl]-1,2-oxazole-3-carboxamide
CID 93482387
N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)pyridine-4-carboxamide
CID 47007223
4-[(3-methylphenyl)methyl]-N-[(2R)-2-morpholin-4-yl-2-thiophen-2-ylethyl]piperazine-1-carboxamide
CID 9319675
3-acetamido-N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)benzamide
CID 18150838
3-amino-2-methyl-N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)butanamide;dihydrochloride
CID 120502460
4-(3,5-dimethylpyrazol-1-yl)-N-[(2S)-2-morpholin-4-yl-2-thiophen-2-ylethyl]benzamide
CID 31404253

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1cc(/C=C/C(=O)NCC(c2cccs2)N2CCOCC2)c(C)n1-c1ccnn1C(C)C.
What is the InChIKey of (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?
The InChIKey is AWFSTGHDFBTCRN-BQYQJAHWSA-N. The full InChI is InChI=1S/C25H33N5O2S/c1-18(2)30-25(9-10-27-30)29-19(3)16-21(20(29)4)7-8-24(31)26-17-22(23-6-5-15-33-23)28-11-13-32-14-12-28/h5-10,15-16,18,22H,11-14,17H2,1-4H3,(H,26,31)/b8-7+.
What are the key properties of (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?
(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 has a molecular weight of 467.64 g/mol, XLogP of 4.14, 8 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-(2-propan-2-ylpyrazol-3-yl)pyrrol-3-yl]-N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)prop-2-enamide is sourced from PubChem (CID 24652561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).