(E)-N-[4-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]-1,3-thiazol-2-yl]-3-phenylprop-2-enamide

C19H22N4O4S2 — CID 45497621

IUPAC(E)-N-[4-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]-1,3-thiazol-2-yl]-3-phenylprop-2-enamide
SMILESCS(=O)(=O)N1CCN(C(=O)Cc2csc(NC(=O)/C=C/c3ccccc3)n2)CC1
InChIInChI=1S/C19H22N4O4S2/c1-29(26,27)23-11-9-22(10-12-23)18(25)13-16-14-28-19(20-16)21-17(24)8-7-15-5-3-2-4-6-15/h2-8,14H,9-13H2,1H3,(H,20,21,24)/b8-7+
InChIKeyYQOMAAMKPQDEKF-BQYQJAHWSA-N
MW434.54 g/mol
LogP1.44
Rot. Bonds6

About (E)-N-[4-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]-1,3-thiazol-2-yl]-3-phenylprop-2-enamide

(E)-N-[4-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]-1,3-thiazol-2-yl]-3-phenylprop-2-enamide (PubChem CID 45497621) has the molecular formula C19H22N4O4S2 and a molecular weight of 434.54 g/mol. Its IUPAC name is (E)-N-[4-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]-1,3-thiazol-2-yl]-3-phenylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]-1,3-thiazol-2-yl]-3-phenylprop-2-enamide
PubChem CID45497621
Molecular FormulaC19H22N4O4S2
Molecular Weight434.54 g/mol
Exact Mass434.11
IUPAC Name(E)-N-[4-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]-1,3-thiazol-2-yl]-3-phenylprop-2-enamide
SMILESCS(=O)(=O)N1CCN(C(=O)Cc2csc(NC(=O)/C=C/c3ccccc3)n2)CC1
InChIInChI=1S/C19H22N4O4S2/c1-29(26,27)23-11-9-22(10-12-23)18(25)13-16-14-28-19(20-16)21-17(24)8-7-15-5-3-2-4-6-15/h2-8,14H,9-13H2,1H3,(H,20,21,24)/b8-7+
InChIKeyYQOMAAMKPQDEKF-BQYQJAHWSA-N
XLogP1.44
TPSA99.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.54
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (E)-N-[4-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]-1,3-thiazol-2-yl]-3-phenylprop-2-enamide 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)-N-[4-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]-1,3-thiazol-2-yl]-3-phenylprop-2-enamide?
The IUPAC name of (E)-N-[4-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]-1,3-thiazol-2-yl]-3-phenylprop-2-enamide (CID 45497621) is (E)-N-[4-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]-1,3-thiazol-2-yl]-3-phenylprop-2-enamide.
What is the SMILES notation for (E)-N-[4-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]-1,3-thiazol-2-yl]-3-phenylprop-2-enamide?
The canonical SMILES for (E)-N-[4-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]-1,3-thiazol-2-yl]-3-phenylprop-2-enamide is CS(=O)(=O)N1CCN(C(=O)Cc2csc(NC(=O)/C=C/c3ccccc3)n2)CC1.
What is the InChIKey of (E)-N-[4-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]-1,3-thiazol-2-yl]-3-phenylprop-2-enamide?
The InChIKey is YQOMAAMKPQDEKF-BQYQJAHWSA-N. The full InChI is InChI=1S/C19H22N4O4S2/c1-29(26,27)23-11-9-22(10-12-23)18(25)13-16-14-28-19(20-16)21-17(24)8-7-15-5-3-2-4-6-15/h2-8,14H,9-13H2,1H3,(H,20,21,24)/b8-7+.
What are the key properties of (E)-N-[4-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]-1,3-thiazol-2-yl]-3-phenylprop-2-enamide?
(E)-N-[4-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]-1,3-thiazol-2-yl]-3-phenylprop-2-enamide has a molecular weight of 434.54 g/mol, XLogP of 1.44, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]-1,3-thiazol-2-yl]-3-phenylprop-2-enamide is sourced from PubChem (CID 45497621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).