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

C19H22N4O4S2 — CID 71962223

IUPACN-[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=Cc3ccccc3)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)
InChIKeyYQOMAAMKPQDEKF-UHFFFAOYSA-N
MW434.54 g/mol
LogP1.44
Rot. Bonds6

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

N-[4-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]-1,3-thiazol-2-yl]-3-phenylprop-2-enamide (PubChem CID 71962223) has the molecular formula C19H22N4O4S2 and a molecular weight of 434.54 g/mol. Its IUPAC name is N-[4-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]-1,3-thiazol-2-yl]-3-phenylprop-2-enamide.

Molecular Properties

Compound NameN-[4-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]-1,3-thiazol-2-yl]-3-phenylprop-2-enamide
PubChem CID71962223
Molecular FormulaC19H22N4O4S2
Molecular Weight434.54 g/mol
Exact Mass434.11
IUPAC NameN-[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=Cc3ccccc3)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)
InChIKeyYQOMAAMKPQDEKF-UHFFFAOYSA-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'}

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Related Compounds

(E)-N-[4-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]-1,3-thiazol-2-yl]-3-phenylprop-2-enamide
CID 45497621
(E)-N-[4-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]-3-phenylprop-2-enamide
CID 41160050
(E)-N-[4-[2-oxo-2-(propan-2-ylamino)ethyl]-1,3-thiazol-2-yl]-3-phenylprop-2-enamide
CID 16820246
(E)-N-[4-[2-(2-methylpropylamino)-2-oxoethyl]-1,3-thiazol-2-yl]-3-phenylprop-2-enamide
CID 41229516
ethyl 2-[2-[[(E)-3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetate
CID 16602606
(E)-N-[4-[2-(2-methoxyethylamino)-2-oxoethyl]-1,3-thiazol-2-yl]-3-phenylprop-2-enamide
CID 41229532
2-(2-amino-1,3-thiazol-4-yl)-1-(4-methylsulfonylpiperazin-1-yl)ethanone
CID 62798738
(E)-N-[4-[(2-amino-2-oxoethyl)sulfanylmethyl]-1,3-thiazol-2-yl]-3-phenylprop-2-enamide
CID 16820654
(E)-N-[4-[2-(4-chloroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]-3-phenylprop-2-enamide
CID 41229719
N-[4-[2-oxo-2-(2-propan-2-ylanilino)ethyl]-1,3-thiazol-2-yl]-3-phenylprop-2-enamide
CID 71962236
(E)-N-[4-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-1,3-thiazol-2-yl]-3-phenylprop-2-enamide
CID 51931192
N-[4-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-1,3-thiazol-2-yl]acetamide
CID 29173280

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]-1,3-thiazol-2-yl]-3-phenylprop-2-enamide?
The IUPAC name of N-[4-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]-1,3-thiazol-2-yl]-3-phenylprop-2-enamide (CID 71962223) is N-[4-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]-1,3-thiazol-2-yl]-3-phenylprop-2-enamide.
What is the SMILES notation for N-[4-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]-1,3-thiazol-2-yl]-3-phenylprop-2-enamide?
The canonical SMILES for 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=Cc3ccccc3)n2)CC1.
What is the InChIKey of N-[4-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]-1,3-thiazol-2-yl]-3-phenylprop-2-enamide?
The InChIKey is YQOMAAMKPQDEKF-UHFFFAOYSA-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).
What are the key properties of N-[4-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]-1,3-thiazol-2-yl]-3-phenylprop-2-enamide?
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 N-[4-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]-1,3-thiazol-2-yl]-3-phenylprop-2-enamide is sourced from PubChem (CID 71962223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).