ethyl 4-[(E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]prop-2-enoyl]piperazine-1-carboxylate

C21H23FN4O4S — CID 36860768

IUPACethyl 4-[(E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]prop-2-enoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)/C=C/c2csc(N(C(C)=O)c3ccccc3F)n2)CC1
InChIInChI=1S/C21H23FN4O4S/c1-3-30-21(29)25-12-10-24(11-13-25)19(28)9-8-16-14-31-20(23-16)26(15(2)27)18-7-5-4-6-17(18)22/h4-9,14H,3,10-13H2,1-2H3/b9-8+
InChIKeyGGRPAFBNMVJCIK-CMDGGOBGSA-N
MW446.50 g/mol
LogP3.28
Rot. Bonds5

About ethyl 4-[(E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]prop-2-enoyl]piperazine-1-carboxylate

ethyl 4-[(E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]prop-2-enoyl]piperazine-1-carboxylate (PubChem CID 36860768) has the molecular formula C21H23FN4O4S and a molecular weight of 446.50 g/mol. Its IUPAC name is ethyl 4-[(E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]prop-2-enoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]prop-2-enoyl]piperazine-1-carboxylate
PubChem CID36860768
Molecular FormulaC21H23FN4O4S
Molecular Weight446.50 g/mol
Exact Mass446.14
IUPAC Nameethyl 4-[(E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]prop-2-enoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)/C=C/c2csc(N(C(C)=O)c3ccccc3F)n2)CC1
InChIInChI=1S/C21H23FN4O4S/c1-3-30-21(29)25-12-10-24(11-13-25)19(28)9-8-16-14-31-20(23-16)26(15(2)27)18-7-5-4-6-17(18)22/h4-9,14H,3,10-13H2,1-2H3/b9-8+
InChIKeyGGRPAFBNMVJCIK-CMDGGOBGSA-N
XLogP3.28
TPSA83.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.50
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 4-[(E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]prop-2-enoyl]piperazine-1-carboxylate with MolForge

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Related Compounds

N-(2-fluorophenyl)-N-[4-[3-[4-(2-methylpropyl)piperazin-1-yl]-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]acetamide
CID 76858669
N-(2-fluorophenyl)-N-[4-[(E)-3-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]acetamide
CID 55918138
3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]prop-2-enoic acid
CID 3852304
(2S)-1-[(E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]prop-2-enoyl]piperidine-2-carboxamide
CID 9108212
[(2S)-1-(ethylamino)-1-oxopropan-2-yl] (E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]prop-2-enoate
CID 8639812
N-(2-fluorophenyl)-N-(4-formyl-1,3-thiazol-2-yl)acetamide
CID 2090927
ethyl 2-[[(E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]prop-2-enoyl]amino]-4-cyclopropylthiophene-3-carboxylate
CID 55339437
N-[4-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]-N-(2-fluorophenyl)acetamide
CID 8833043
(E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(2,5-dimethylphenyl)-N-ethylprop-2-enamide
CID 55592877
3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-prop-2-ynylprop-2-enamide
CID 78792207
N-[4-[(E)-3-(2,4-dimethylphenyl)-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]-N-(2-fluorophenyl)acetamide
CID 9448432
[(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl] (E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]prop-2-enoate
CID 8948430

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]prop-2-enoyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[(E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]prop-2-enoyl]piperazine-1-carboxylate (CID 36860768) is ethyl 4-[(E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]prop-2-enoyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[(E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]prop-2-enoyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[(E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]prop-2-enoyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)/C=C/c2csc(N(C(C)=O)c3ccccc3F)n2)CC1.
What is the InChIKey of ethyl 4-[(E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]prop-2-enoyl]piperazine-1-carboxylate?
The InChIKey is GGRPAFBNMVJCIK-CMDGGOBGSA-N. The full InChI is InChI=1S/C21H23FN4O4S/c1-3-30-21(29)25-12-10-24(11-13-25)19(28)9-8-16-14-31-20(23-16)26(15(2)27)18-7-5-4-6-17(18)22/h4-9,14H,3,10-13H2,1-2H3/b9-8+.
What are the key properties of ethyl 4-[(E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]prop-2-enoyl]piperazine-1-carboxylate?
ethyl 4-[(E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]prop-2-enoyl]piperazine-1-carboxylate has a molecular weight of 446.50 g/mol, XLogP of 3.28, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]prop-2-enoyl]piperazine-1-carboxylate is sourced from PubChem (CID 36860768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).