ethyl (2E)-2-[4-(oxetan-3-yl)-1-[(E)-1-(1,3-thiazol-2-yl)but-1-enyl]piperazin-2-ylidene]butanoate

C20H29N3O3S — CID 135159761

IUPACethyl (2E)-2-[4-(oxetan-3-yl)-1-[(E)-1-(1,3-thiazol-2-yl)but-1-enyl]piperazin-2-ylidene]butanoate
SMILESCC/C=C(\c1nccs1)N1CCN(C2COC2)C/C1=C(/CC)C(=O)OCC
InChIInChI=1S/C20H29N3O3S/c1-4-7-17(19-21-8-11-27-19)23-10-9-22(15-13-25-14-15)12-18(23)16(5-2)20(24)26-6-3/h7-8,11,15H,4-6,9-10,12-14H2,1-3H3/b17-7+,18-16+
InChIKeyRPJTURUSCWIPOC-XUTNDZBNSA-N
MW391.54 g/mol
LogP3.14
Rot. Bonds7

About ethyl (2E)-2-[4-(oxetan-3-yl)-1-[(E)-1-(1,3-thiazol-2-yl)but-1-enyl]piperazin-2-ylidene]butanoate

ethyl (2E)-2-[4-(oxetan-3-yl)-1-[(E)-1-(1,3-thiazol-2-yl)but-1-enyl]piperazin-2-ylidene]butanoate (PubChem CID 135159761) has the molecular formula C20H29N3O3S and a molecular weight of 391.54 g/mol. Its IUPAC name is ethyl (2E)-2-[4-(oxetan-3-yl)-1-[(E)-1-(1,3-thiazol-2-yl)but-1-enyl]piperazin-2-ylidene]butanoate.

Molecular Properties

Compound Nameethyl (2E)-2-[4-(oxetan-3-yl)-1-[(E)-1-(1,3-thiazol-2-yl)but-1-enyl]piperazin-2-ylidene]butanoate
PubChem CID135159761
Molecular FormulaC20H29N3O3S
Molecular Weight391.54 g/mol
Exact Mass391.19
IUPAC Nameethyl (2E)-2-[4-(oxetan-3-yl)-1-[(E)-1-(1,3-thiazol-2-yl)but-1-enyl]piperazin-2-ylidene]butanoate
SMILESCC/C=C(\c1nccs1)N1CCN(C2COC2)C/C1=C(/CC)C(=O)OCC
InChIInChI=1S/C20H29N3O3S/c1-4-7-17(19-21-8-11-27-19)23-10-9-22(15-13-25-14-15)12-18(23)16(5-2)20(24)26-6-3/h7-8,11,15H,4-6,9-10,12-14H2,1-3H3/b17-7+,18-16+
InChIKeyRPJTURUSCWIPOC-XUTNDZBNSA-N
XLogP3.14
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.54
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-2-[4-(oxetan-3-yl)-1-[(E)-1-(1,3-thiazol-2-yl)but-1-enyl]piperazin-2-ylidene]butanoate?
The IUPAC name of ethyl (2E)-2-[4-(oxetan-3-yl)-1-[(E)-1-(1,3-thiazol-2-yl)but-1-enyl]piperazin-2-ylidene]butanoate (CID 135159761) is ethyl (2E)-2-[4-(oxetan-3-yl)-1-[(E)-1-(1,3-thiazol-2-yl)but-1-enyl]piperazin-2-ylidene]butanoate.
What is the SMILES notation for ethyl (2E)-2-[4-(oxetan-3-yl)-1-[(E)-1-(1,3-thiazol-2-yl)but-1-enyl]piperazin-2-ylidene]butanoate?
The canonical SMILES for ethyl (2E)-2-[4-(oxetan-3-yl)-1-[(E)-1-(1,3-thiazol-2-yl)but-1-enyl]piperazin-2-ylidene]butanoate is CC/C=C(\c1nccs1)N1CCN(C2COC2)C/C1=C(/CC)C(=O)OCC.
What is the InChIKey of ethyl (2E)-2-[4-(oxetan-3-yl)-1-[(E)-1-(1,3-thiazol-2-yl)but-1-enyl]piperazin-2-ylidene]butanoate?
The InChIKey is RPJTURUSCWIPOC-XUTNDZBNSA-N. The full InChI is InChI=1S/C20H29N3O3S/c1-4-7-17(19-21-8-11-27-19)23-10-9-22(15-13-25-14-15)12-18(23)16(5-2)20(24)26-6-3/h7-8,11,15H,4-6,9-10,12-14H2,1-3H3/b17-7+,18-16+.
What are the key properties of ethyl (2E)-2-[4-(oxetan-3-yl)-1-[(E)-1-(1,3-thiazol-2-yl)but-1-enyl]piperazin-2-ylidene]butanoate?
ethyl (2E)-2-[4-(oxetan-3-yl)-1-[(E)-1-(1,3-thiazol-2-yl)but-1-enyl]piperazin-2-ylidene]butanoate has a molecular weight of 391.54 g/mol, XLogP of 3.14, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-[4-(oxetan-3-yl)-1-[(E)-1-(1,3-thiazol-2-yl)but-1-enyl]piperazin-2-ylidene]butanoate is sourced from PubChem (CID 135159761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).