ethyl 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-4,5-dihydro-1,3-thiazole-4-carboxylate;ethyl 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-1,3-thiazole-4-carboxylate

C32H50N4O8S2 — CID 69255413

IUPACethyl 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-4,5-dihydro-1,3-thiazole-4-carboxylate;ethyl 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)C1CSC(C2CCN(C(=O)OC(C)(C)C)CC2)=N1.CCOC(=O)c1csc(C2CCN(C(=O)OC(C)(C)C)CC2)n1
InChIInChI=1S/C16H26N2O4S.C16H24N2O4S/c2*1-5-21-14(19)12-10-23-13(17-12)11-6-8-18(9-7-11)15(20)22-16(2,3)4/h11-12H,5-10H2,1-4H3;10-11H,5-9H2,1-4H3
InChIKeyQJAUEDMQCVGLRC-UHFFFAOYSA-N
MW682.91 g/mol
LogP6.14
Rot. Bonds6

About ethyl 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-4,5-dihydro-1,3-thiazole-4-carboxylate;ethyl 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-1,3-thiazole-4-carboxylate

ethyl 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-4,5-dihydro-1,3-thiazole-4-carboxylate;ethyl 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-1,3-thiazole-4-carboxylate (PubChem CID 69255413) has the molecular formula C32H50N4O8S2 and a molecular weight of 682.91 g/mol. Its IUPAC name is ethyl 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-4,5-dihydro-1,3-thiazole-4-carboxylate;ethyl 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-4,5-dihydro-1,3-thiazole-4-carboxylate;ethyl 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-1,3-thiazole-4-carboxylate
PubChem CID69255413
Molecular FormulaC32H50N4O8S2
Molecular Weight682.91 g/mol
Exact Mass682.31
IUPAC Nameethyl 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-4,5-dihydro-1,3-thiazole-4-carboxylate;ethyl 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)C1CSC(C2CCN(C(=O)OC(C)(C)C)CC2)=N1.CCOC(=O)c1csc(C2CCN(C(=O)OC(C)(C)C)CC2)n1
InChIInChI=1S/C16H26N2O4S.C16H24N2O4S/c2*1-5-21-14(19)12-10-23-13(17-12)11-6-8-18(9-7-11)15(20)22-16(2,3)4/h11-12H,5-10H2,1-4H3;10-11H,5-9H2,1-4H3
InChIKeyQJAUEDMQCVGLRC-UHFFFAOYSA-N
XLogP6.14
TPSA136.93 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500682.91
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze ethyl 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-4,5-dihydro-1,3-thiazole-4-carboxylate;ethyl 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-1,3-thiazole-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-4,5-dihydro-1,3-thiazole-4-carboxylate;ethyl 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-4,5-dihydro-1,3-thiazole-4-carboxylate;ethyl 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-1,3-thiazole-4-carboxylate (CID 69255413) is ethyl 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-4,5-dihydro-1,3-thiazole-4-carboxylate;ethyl 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-4,5-dihydro-1,3-thiazole-4-carboxylate;ethyl 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-4,5-dihydro-1,3-thiazole-4-carboxylate;ethyl 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-1,3-thiazole-4-carboxylate is CCOC(=O)C1CSC(C2CCN(C(=O)OC(C)(C)C)CC2)=N1.CCOC(=O)c1csc(C2CCN(C(=O)OC(C)(C)C)CC2)n1.
What is the InChIKey of ethyl 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-4,5-dihydro-1,3-thiazole-4-carboxylate;ethyl 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-1,3-thiazole-4-carboxylate?
The InChIKey is QJAUEDMQCVGLRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O4S.C16H24N2O4S/c2*1-5-21-14(19)12-10-23-13(17-12)11-6-8-18(9-7-11)15(20)22-16(2,3)4/h11-12H,5-10H2,1-4H3;10-11H,5-9H2,1-4H3.
What are the key properties of ethyl 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-4,5-dihydro-1,3-thiazole-4-carboxylate;ethyl 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-1,3-thiazole-4-carboxylate?
ethyl 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-4,5-dihydro-1,3-thiazole-4-carboxylate;ethyl 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-1,3-thiazole-4-carboxylate has a molecular weight of 682.91 g/mol, XLogP of 6.14, 6 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-4,5-dihydro-1,3-thiazole-4-carboxylate;ethyl 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 69255413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).