(E)-3-[2-[(4-ethylpiperazin-1-yl)methyl]-4-methyl-1,3-thiazol-5-yl]prop-2-enoic acid

C14H21N3O2S — CID 82427584

IUPAC(E)-3-[2-[(4-ethylpiperazin-1-yl)methyl]-4-methyl-1,3-thiazol-5-yl]prop-2-enoic acid
SMILESCCN1CCN(Cc2nc(C)c(/C=C/C(=O)O)s2)CC1
InChIInChI=1S/C14H21N3O2S/c1-3-16-6-8-17(9-7-16)10-13-15-11(2)12(20-13)4-5-14(18)19/h4-5H,3,6-10H2,1-2H3,(H,18,19)/b5-4+
InChIKeyBSEVHPUXOROFOS-SNAWJCMRSA-N
MW295.41 g/mol
LogP1.69
Rot. Bonds5

About (E)-3-[2-[(4-ethylpiperazin-1-yl)methyl]-4-methyl-1,3-thiazol-5-yl]prop-2-enoic acid

(E)-3-[2-[(4-ethylpiperazin-1-yl)methyl]-4-methyl-1,3-thiazol-5-yl]prop-2-enoic acid (PubChem CID 82427584) has the molecular formula C14H21N3O2S and a molecular weight of 295.41 g/mol. Its IUPAC name is (E)-3-[2-[(4-ethylpiperazin-1-yl)methyl]-4-methyl-1,3-thiazol-5-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-[(4-ethylpiperazin-1-yl)methyl]-4-methyl-1,3-thiazol-5-yl]prop-2-enoic acid
PubChem CID82427584
Molecular FormulaC14H21N3O2S
Molecular Weight295.41 g/mol
Exact Mass295.14
IUPAC Name(E)-3-[2-[(4-ethylpiperazin-1-yl)methyl]-4-methyl-1,3-thiazol-5-yl]prop-2-enoic acid
SMILESCCN1CCN(Cc2nc(C)c(/C=C/C(=O)O)s2)CC1
InChIInChI=1S/C14H21N3O2S/c1-3-16-6-8-17(9-7-16)10-13-15-11(2)12(20-13)4-5-14(18)19/h4-5H,3,6-10H2,1-2H3,(H,18,19)/b5-4+
InChIKeyBSEVHPUXOROFOS-SNAWJCMRSA-N
XLogP1.69
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.41
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E)-3-[2-[(4-ethylpiperazin-1-yl)methyl]-4-methyl-1,3-thiazol-5-yl]prop-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-[(4-ethylpiperazin-1-yl)methyl]-4-methyl-1,3-thiazol-5-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-[(4-ethylpiperazin-1-yl)methyl]-4-methyl-1,3-thiazol-5-yl]prop-2-enoic acid (CID 82427584) is (E)-3-[2-[(4-ethylpiperazin-1-yl)methyl]-4-methyl-1,3-thiazol-5-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-[(4-ethylpiperazin-1-yl)methyl]-4-methyl-1,3-thiazol-5-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-[(4-ethylpiperazin-1-yl)methyl]-4-methyl-1,3-thiazol-5-yl]prop-2-enoic acid is CCN1CCN(Cc2nc(C)c(/C=C/C(=O)O)s2)CC1.
What is the InChIKey of (E)-3-[2-[(4-ethylpiperazin-1-yl)methyl]-4-methyl-1,3-thiazol-5-yl]prop-2-enoic acid?
The InChIKey is BSEVHPUXOROFOS-SNAWJCMRSA-N. The full InChI is InChI=1S/C14H21N3O2S/c1-3-16-6-8-17(9-7-16)10-13-15-11(2)12(20-13)4-5-14(18)19/h4-5H,3,6-10H2,1-2H3,(H,18,19)/b5-4+.
What are the key properties of (E)-3-[2-[(4-ethylpiperazin-1-yl)methyl]-4-methyl-1,3-thiazol-5-yl]prop-2-enoic acid?
(E)-3-[2-[(4-ethylpiperazin-1-yl)methyl]-4-methyl-1,3-thiazol-5-yl]prop-2-enoic acid has a molecular weight of 295.41 g/mol, XLogP of 1.69, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-[(4-ethylpiperazin-1-yl)methyl]-4-methyl-1,3-thiazol-5-yl]prop-2-enoic acid is sourced from PubChem (CID 82427584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).