[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate

C19H22N4O5S2 — CID 55312180

IUPAC[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
SMILESC=CCNc1nc(C(=O)OCC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)cs1
InChIInChI=1S/C19H22N4O5S2/c1-2-8-20-19-21-16(14-29-19)18(25)28-13-17(24)22-9-11-23(12-10-22)30(26,27)15-6-4-3-5-7-15/h2-7,14H,1,8-13H2,(H,20,21)
InChIKeyPUDPXSNFUFYYFK-UHFFFAOYSA-N
MW450.54 g/mol
LogP1.43
Rot. Bonds8

About [2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate

[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate (PubChem CID 55312180) has the molecular formula C19H22N4O5S2 and a molecular weight of 450.54 g/mol. Its IUPAC name is [2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Name[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
PubChem CID55312180
Molecular FormulaC19H22N4O5S2
Molecular Weight450.54 g/mol
Exact Mass450.10
IUPAC Name[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
SMILESC=CCNc1nc(C(=O)OCC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)cs1
InChIInChI=1S/C19H22N4O5S2/c1-2-8-20-19-21-16(14-29-19)18(25)28-13-17(24)22-9-11-23(12-10-22)30(26,27)15-6-4-3-5-7-15/h2-7,14H,1,8-13H2,(H,20,21)
InChIKeyPUDPXSNFUFYYFK-UHFFFAOYSA-N
XLogP1.43
TPSA108.91 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.54
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[2-(4-ethoxycarbonylpiperazin-1-yl)-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
CID 7469022
[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
CID 7469131
[2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
CID 16519439
2-oxopropyl 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
CID 41377677
(2-morpholin-4-yl-2-oxoethyl) 2-(benzylamino)-1,3-thiazole-4-carboxylate
CID 7957322
[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl] 4-phenylbenzoate
CID 2520536
[2-oxo-2-(3-sulfamoylanilino)ethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
CID 16519309
[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl] 2-hydroxybenzoate
CID 2629610
[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl] furan-2-carboxylate
CID 2640416
[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2-(3-methylbutylamino)-1,3-thiazole-4-carboxylate
CID 7836114
(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)methyl 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
CID 16519296
[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 2640481

Frequently Asked Questions

What is the IUPAC name of [2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate?
The IUPAC name of [2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate (CID 55312180) is [2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for [2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate?
The canonical SMILES for [2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate is C=CCNc1nc(C(=O)OCC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)cs1.
What is the InChIKey of [2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate?
The InChIKey is PUDPXSNFUFYYFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O5S2/c1-2-8-20-19-21-16(14-29-19)18(25)28-13-17(24)22-9-11-23(12-10-22)30(26,27)15-6-4-3-5-7-15/h2-7,14H,1,8-13H2,(H,20,21).
What are the key properties of [2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate?
[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate has a molecular weight of 450.54 g/mol, XLogP of 1.43, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 55312180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).