ethyl 1-[4-[[(3aS,6aR)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]amino]benzoyl]piperidine-4-carboxylate

C20H25N3O5S2 — CID 92693688

IUPACethyl 1-[4-[[(3aS,6aR)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]amino]benzoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)c2ccc(NC3=N[C@H]4CS(=O)(=O)C[C@@H]4S3)cc2)CC1
InChIInChI=1S/C20H25N3O5S2/c1-2-28-19(25)14-7-9-23(10-8-14)18(24)13-3-5-15(6-4-13)21-20-22-16-11-30(26,27)12-17(16)29-20/h3-6,14,16-17H,2,7-12H2,1H3,(H,21,22)/t16-,17-/m0/s1
InChIKeyKWQNYGVIVYDOCL-IRXDYDNUSA-N
MW451.57 g/mol
LogP1.78
Rot. Bonds4

About ethyl 1-[4-[[(3aS,6aR)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]amino]benzoyl]piperidine-4-carboxylate

ethyl 1-[4-[[(3aS,6aR)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]amino]benzoyl]piperidine-4-carboxylate (PubChem CID 92693688) has the molecular formula C20H25N3O5S2 and a molecular weight of 451.57 g/mol. Its IUPAC name is ethyl 1-[4-[[(3aS,6aR)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]amino]benzoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-[[(3aS,6aR)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]amino]benzoyl]piperidine-4-carboxylate
PubChem CID92693688
Molecular FormulaC20H25N3O5S2
Molecular Weight451.57 g/mol
Exact Mass451.12
IUPAC Nameethyl 1-[4-[[(3aS,6aR)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]amino]benzoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)c2ccc(NC3=N[C@H]4CS(=O)(=O)C[C@@H]4S3)cc2)CC1
InChIInChI=1S/C20H25N3O5S2/c1-2-28-19(25)14-7-9-23(10-8-14)18(24)13-3-5-15(6-4-13)21-20-22-16-11-30(26,27)12-17(16)29-20/h3-6,14,16-17H,2,7-12H2,1H3,(H,21,22)/t16-,17-/m0/s1
InChIKeyKWQNYGVIVYDOCL-IRXDYDNUSA-N
XLogP1.78
TPSA105.14 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.57
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 1-[4-[[(3aS,6aR)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]amino]benzoyl]piperidine-4-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 1-[4-[[(3aS,6aR)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]amino]benzoyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[4-[[(3aS,6aR)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]amino]benzoyl]piperidine-4-carboxylate (CID 92693688) is ethyl 1-[4-[[(3aS,6aR)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]amino]benzoyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[4-[[(3aS,6aR)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]amino]benzoyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[4-[[(3aS,6aR)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]amino]benzoyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)c2ccc(NC3=N[C@H]4CS(=O)(=O)C[C@@H]4S3)cc2)CC1.
What is the InChIKey of ethyl 1-[4-[[(3aS,6aR)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]amino]benzoyl]piperidine-4-carboxylate?
The InChIKey is KWQNYGVIVYDOCL-IRXDYDNUSA-N. The full InChI is InChI=1S/C20H25N3O5S2/c1-2-28-19(25)14-7-9-23(10-8-14)18(24)13-3-5-15(6-4-13)21-20-22-16-11-30(26,27)12-17(16)29-20/h3-6,14,16-17H,2,7-12H2,1H3,(H,21,22)/t16-,17-/m0/s1.
What are the key properties of ethyl 1-[4-[[(3aS,6aR)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]amino]benzoyl]piperidine-4-carboxylate?
ethyl 1-[4-[[(3aS,6aR)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]amino]benzoyl]piperidine-4-carboxylate has a molecular weight of 451.57 g/mol, XLogP of 1.78, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4-[[(3aS,6aR)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]amino]benzoyl]piperidine-4-carboxylate is sourced from PubChem (CID 92693688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).