(3Z,4Z)-4-[1-fluoro-2-[methyl-[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]buta-2,3-dienylidene]-3-[1-(2-methyl-1,3-thiazol-5-yl)ethylidene]pyrrolidin-2-one

C23H27FN4O2S — CID 176529019

IUPAC(3Z,4Z)-4-[1-fluoro-2-[methyl-[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]buta-2,3-dienylidene]-3-[1-(2-methyl-1,3-thiazol-5-yl)ethylidene]pyrrolidin-2-one
SMILESC=C=C(/C(F)=C1/CNC(=O)/C1=C(/C)c1cnc(C)s1)N(C)[C@@H]1CCCN(C(=O)C=C)C1
InChIInChI=1S/C23H27FN4O2S/c1-6-18(27(5)16-9-8-10-28(13-16)20(29)7-2)22(24)17-11-26-23(30)21(17)14(3)19-12-25-15(4)31-19/h7,12,16H,1-2,8-11,13H2,3-5H3,(H,26,30)/b21-14-,22-17+/t16-/m1/s1
InChIKeyPGVTVPFRBUGISB-OZPKVAFLSA-N
MW442.56 g/mol
LogP3.36
Rot. Bonds5

About (3Z,4Z)-4-[1-fluoro-2-[methyl-[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]buta-2,3-dienylidene]-3-[1-(2-methyl-1,3-thiazol-5-yl)ethylidene]pyrrolidin-2-one

(3Z,4Z)-4-[1-fluoro-2-[methyl-[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]buta-2,3-dienylidene]-3-[1-(2-methyl-1,3-thiazol-5-yl)ethylidene]pyrrolidin-2-one (PubChem CID 176529019) has the molecular formula C23H27FN4O2S and a molecular weight of 442.56 g/mol. Its IUPAC name is (3Z,4Z)-4-[1-fluoro-2-[methyl-[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]buta-2,3-dienylidene]-3-[1-(2-methyl-1,3-thiazol-5-yl)ethylidene]pyrrolidin-2-one.

Molecular Properties

Compound Name(3Z,4Z)-4-[1-fluoro-2-[methyl-[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]buta-2,3-dienylidene]-3-[1-(2-methyl-1,3-thiazol-5-yl)ethylidene]pyrrolidin-2-one
PubChem CID176529019
Molecular FormulaC23H27FN4O2S
Molecular Weight442.56 g/mol
Exact Mass442.18
IUPAC Name(3Z,4Z)-4-[1-fluoro-2-[methyl-[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]buta-2,3-dienylidene]-3-[1-(2-methyl-1,3-thiazol-5-yl)ethylidene]pyrrolidin-2-one
SMILESC=C=C(/C(F)=C1/CNC(=O)/C1=C(/C)c1cnc(C)s1)N(C)[C@@H]1CCCN(C(=O)C=C)C1
InChIInChI=1S/C23H27FN4O2S/c1-6-18(27(5)16-9-8-10-28(13-16)20(29)7-2)22(24)17-11-26-23(30)21(17)14(3)19-12-25-15(4)31-19/h7,12,16H,1-2,8-11,13H2,3-5H3,(H,26,30)/b21-14-,22-17+/t16-/m1/s1
InChIKeyPGVTVPFRBUGISB-OZPKVAFLSA-N
XLogP3.36
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.56
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3Z,4Z)-4-[1-fluoro-2-[methyl-[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]buta-2,3-dienylidene]-3-[1-(2-methyl-1,3-thiazol-5-yl)ethylidene]pyrrolidin-2-one with MolForge

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Related Compounds

(2E)-2-[(Z)-but-2-en-2-yl]-N-[2-(4,4-difluoropiperidin-1-yl)-2-(2-methyl-1,3-thiazol-5-yl)ethyl]-3-methylpenta-2,4-dienamide
CID 153669038
(2E,3E)-4-[[(Z)-3-amino-2-[5-[(E,1E)-1-(1-methylpyrrolidin-2-ylidene)pent-2-enyl]-1,3-thiazol-2-yl]prop-2-enoyl]amino]-N-[2-(cyclopentylamino)ethyl]-2-ethylidene-5,6-dimethylocta-3,5-dienamide
CID 170635930
5-[1-[(E)-3-[5-ethyl-3-(methylideneamino)-6-oxo-1H-pyridin-2-yl]-2-methylprop-2-enyl]-3,6-dihydro-2H-pyridin-4-yl]-N-methyl-1,3-thiazole-2-carboxamide
CID 175613388
3-(2-tert-butyl-1,3-thiazol-5-yl)-N-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]prop-2-enamide
CID 71994810
(E)-3-(2-tert-butyl-1,3-thiazol-5-yl)-N-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]prop-2-enamide
CID 75407935
(Z)-3-(2-tert-butyl-1,3-thiazol-5-yl)-N-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]prop-2-enamide
CID 97576614
(E)-1-[3-(methylamino)piperidin-1-yl]-3-(2-methyl-1,3-thiazol-5-yl)prop-2-en-1-one
CID 121555417
(E)-1-(3-aminopiperidin-1-yl)-3-(2-methyl-1,3-thiazol-5-yl)prop-2-en-1-one
CID 121573330
(E)-1-[2-(methylaminomethyl)pyrrolidin-1-yl]-3-(2-methyl-1,3-thiazol-5-yl)prop-2-en-1-one
CID 121576421
1-[3-(Methylamino)piperidin-1-yl]-3-(2-methyl-1,3-thiazol-5-yl)prop-2-en-1-one
CID 126771393
1-[2-(Methylaminomethyl)pyrrolidin-1-yl]-3-(2-methyl-1,3-thiazol-5-yl)prop-2-en-1-one
CID 126783215
1-(3-Aminopiperidin-1-yl)-3-(2-methyl-1,3-thiazol-5-yl)prop-2-en-1-one
CID 126790068

Frequently Asked Questions

What is the IUPAC name of (3Z,4Z)-4-[1-fluoro-2-[methyl-[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]buta-2,3-dienylidene]-3-[1-(2-methyl-1,3-thiazol-5-yl)ethylidene]pyrrolidin-2-one?
The IUPAC name of (3Z,4Z)-4-[1-fluoro-2-[methyl-[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]buta-2,3-dienylidene]-3-[1-(2-methyl-1,3-thiazol-5-yl)ethylidene]pyrrolidin-2-one (CID 176529019) is (3Z,4Z)-4-[1-fluoro-2-[methyl-[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]buta-2,3-dienylidene]-3-[1-(2-methyl-1,3-thiazol-5-yl)ethylidene]pyrrolidin-2-one.
What is the SMILES notation for (3Z,4Z)-4-[1-fluoro-2-[methyl-[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]buta-2,3-dienylidene]-3-[1-(2-methyl-1,3-thiazol-5-yl)ethylidene]pyrrolidin-2-one?
The canonical SMILES for (3Z,4Z)-4-[1-fluoro-2-[methyl-[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]buta-2,3-dienylidene]-3-[1-(2-methyl-1,3-thiazol-5-yl)ethylidene]pyrrolidin-2-one is C=C=C(/C(F)=C1/CNC(=O)/C1=C(/C)c1cnc(C)s1)N(C)[C@@H]1CCCN(C(=O)C=C)C1.
What is the InChIKey of (3Z,4Z)-4-[1-fluoro-2-[methyl-[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]buta-2,3-dienylidene]-3-[1-(2-methyl-1,3-thiazol-5-yl)ethylidene]pyrrolidin-2-one?
The InChIKey is PGVTVPFRBUGISB-OZPKVAFLSA-N. The full InChI is InChI=1S/C23H27FN4O2S/c1-6-18(27(5)16-9-8-10-28(13-16)20(29)7-2)22(24)17-11-26-23(30)21(17)14(3)19-12-25-15(4)31-19/h7,12,16H,1-2,8-11,13H2,3-5H3,(H,26,30)/b21-14-,22-17+/t16-/m1/s1.
What are the key properties of (3Z,4Z)-4-[1-fluoro-2-[methyl-[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]buta-2,3-dienylidene]-3-[1-(2-methyl-1,3-thiazol-5-yl)ethylidene]pyrrolidin-2-one?
(3Z,4Z)-4-[1-fluoro-2-[methyl-[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]buta-2,3-dienylidene]-3-[1-(2-methyl-1,3-thiazol-5-yl)ethylidene]pyrrolidin-2-one has a molecular weight of 442.56 g/mol, XLogP of 3.36, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,4Z)-4-[1-fluoro-2-[methyl-[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]buta-2,3-dienylidene]-3-[1-(2-methyl-1,3-thiazol-5-yl)ethylidene]pyrrolidin-2-one is sourced from PubChem (CID 176529019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).