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

C16H22N4O5S — CID 7469022

IUPAC[2-(4-ethoxycarbonylpiperazin-1-yl)-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
SMILESC=CCNc1nc(C(=O)OCC(=O)N2CCN(C(=O)OCC)CC2)cs1
InChIInChI=1S/C16H22N4O5S/c1-3-5-17-15-18-12(11-26-15)14(22)25-10-13(21)19-6-8-20(9-7-19)16(23)24-4-2/h3,11H,1,4-10H2,2H3,(H,17,18)
InChIKeyYMNMTIUCMFJFQW-UHFFFAOYSA-N
MW382.44 g/mol
LogP1.20
Rot. Bonds7

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

[2-(4-ethoxycarbonylpiperazin-1-yl)-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate (PubChem CID 7469022) has the molecular formula C16H22N4O5S and a molecular weight of 382.44 g/mol. Its IUPAC name is [2-(4-ethoxycarbonylpiperazin-1-yl)-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Name[2-(4-ethoxycarbonylpiperazin-1-yl)-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
PubChem CID7469022
Molecular FormulaC16H22N4O5S
Molecular Weight382.44 g/mol
Exact Mass382.13
IUPAC Name[2-(4-ethoxycarbonylpiperazin-1-yl)-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
SMILESC=CCNc1nc(C(=O)OCC(=O)N2CCN(C(=O)OCC)CC2)cs1
InChIInChI=1S/C16H22N4O5S/c1-3-5-17-15-18-12(11-26-15)14(22)25-10-13(21)19-6-8-20(9-7-19)16(23)24-4-2/h3,11H,1,4-10H2,2H3,(H,17,18)
InChIKeyYMNMTIUCMFJFQW-UHFFFAOYSA-N
XLogP1.20
TPSA101.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.44
LogP ≤ 51.20
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-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
CID 55312180
[2-(ethylamino)-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
CID 2642372
2-oxopropyl 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
CID 41377677
[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
CID 7469131
[2-(2-methylanilino)-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
CID 2624925
[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
CID 7630764
[2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
CID 16519498
[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
CID 2685691
[2-(4-bromoanilino)-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
CID 2684804
[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
CID 7469087
[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
CID 40625006
[2-[bis(4-methoxyphenyl)methylamino]-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
CID 27732191

Frequently Asked Questions

What is the IUPAC name of [2-(4-ethoxycarbonylpiperazin-1-yl)-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate?
The IUPAC name of [2-(4-ethoxycarbonylpiperazin-1-yl)-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate (CID 7469022) is [2-(4-ethoxycarbonylpiperazin-1-yl)-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for [2-(4-ethoxycarbonylpiperazin-1-yl)-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate?
The canonical SMILES for [2-(4-ethoxycarbonylpiperazin-1-yl)-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate is C=CCNc1nc(C(=O)OCC(=O)N2CCN(C(=O)OCC)CC2)cs1.
What is the InChIKey of [2-(4-ethoxycarbonylpiperazin-1-yl)-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate?
The InChIKey is YMNMTIUCMFJFQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O5S/c1-3-5-17-15-18-12(11-26-15)14(22)25-10-13(21)19-6-8-20(9-7-19)16(23)24-4-2/h3,11H,1,4-10H2,2H3,(H,17,18).
What are the key properties of [2-(4-ethoxycarbonylpiperazin-1-yl)-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate?
[2-(4-ethoxycarbonylpiperazin-1-yl)-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate has a molecular weight of 382.44 g/mol, XLogP of 1.20, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-ethoxycarbonylpiperazin-1-yl)-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 7469022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).