ethyl 4-[2-[2-oxo-2-[(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]ethyl]sulfanylacetyl]piperazine-1-carboxylate

C18H22N4O4S3 — CID 3241144

IUPACethyl 4-[2-[2-oxo-2-[(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]ethyl]sulfanylacetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CSCC(=O)Nc2nc(-c3cccs3)cs2)CC1
InChIInChI=1S/C18H22N4O4S3/c1-2-26-18(25)22-7-5-21(6-8-22)16(24)12-27-11-15(23)20-17-19-13(10-29-17)14-4-3-9-28-14/h3-4,9-10H,2,5-8,11-12H2,1H3,(H,19,20,23)
InChIKeyWXBKMEFFZICVBQ-UHFFFAOYSA-N
MW454.60 g/mol
LogP2.84
Rot. Bonds7

About ethyl 4-[2-[2-oxo-2-[(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]ethyl]sulfanylacetyl]piperazine-1-carboxylate

ethyl 4-[2-[2-oxo-2-[(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]ethyl]sulfanylacetyl]piperazine-1-carboxylate (PubChem CID 3241144) has the molecular formula C18H22N4O4S3 and a molecular weight of 454.60 g/mol. Its IUPAC name is ethyl 4-[2-[2-oxo-2-[(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]ethyl]sulfanylacetyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[2-oxo-2-[(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]ethyl]sulfanylacetyl]piperazine-1-carboxylate
PubChem CID3241144
Molecular FormulaC18H22N4O4S3
Molecular Weight454.60 g/mol
Exact Mass454.08
IUPAC Nameethyl 4-[2-[2-oxo-2-[(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]ethyl]sulfanylacetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CSCC(=O)Nc2nc(-c3cccs3)cs2)CC1
InChIInChI=1S/C18H22N4O4S3/c1-2-26-18(25)22-7-5-21(6-8-22)16(24)12-27-11-15(23)20-17-19-13(10-29-17)14-4-3-9-28-14/h3-4,9-10H,2,5-8,11-12H2,1H3,(H,19,20,23)
InChIKeyWXBKMEFFZICVBQ-UHFFFAOYSA-N
XLogP2.84
TPSA91.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.60
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 4-[2-[2-oxo-2-[(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]ethyl]sulfanylacetyl]piperazine-1-carboxylate 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 ethyl 4-[2-[2-oxo-2-[(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]ethyl]sulfanylacetyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-[2-oxo-2-[(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]ethyl]sulfanylacetyl]piperazine-1-carboxylate (CID 3241144) is ethyl 4-[2-[2-oxo-2-[(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]ethyl]sulfanylacetyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-[2-oxo-2-[(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]ethyl]sulfanylacetyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-[2-oxo-2-[(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]ethyl]sulfanylacetyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)CSCC(=O)Nc2nc(-c3cccs3)cs2)CC1.
What is the InChIKey of ethyl 4-[2-[2-oxo-2-[(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]ethyl]sulfanylacetyl]piperazine-1-carboxylate?
The InChIKey is WXBKMEFFZICVBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O4S3/c1-2-26-18(25)22-7-5-21(6-8-22)16(24)12-27-11-15(23)20-17-19-13(10-29-17)14-4-3-9-28-14/h3-4,9-10H,2,5-8,11-12H2,1H3,(H,19,20,23).
What are the key properties of ethyl 4-[2-[2-oxo-2-[(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]ethyl]sulfanylacetyl]piperazine-1-carboxylate?
ethyl 4-[2-[2-oxo-2-[(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]ethyl]sulfanylacetyl]piperazine-1-carboxylate has a molecular weight of 454.60 g/mol, XLogP of 2.84, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[2-oxo-2-[(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]ethyl]sulfanylacetyl]piperazine-1-carboxylate is sourced from PubChem (CID 3241144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).