ethyl 1-[3-[2-(thiophene-2-carbonylamino)-1,3-thiazol-4-yl]propanoyl]piperidine-3-carboxylate

C19H23N3O4S2 — CID 56723966

IUPACethyl 1-[3-[2-(thiophene-2-carbonylamino)-1,3-thiazol-4-yl]propanoyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)CCc2csc(NC(=O)c3cccs3)n2)C1
InChIInChI=1S/C19H23N3O4S2/c1-2-26-18(25)13-5-3-9-22(11-13)16(23)8-7-14-12-28-19(20-14)21-17(24)15-6-4-10-27-15/h4,6,10,12-13H,2-3,5,7-9,11H2,1H3,(H,20,21,24)
InChIKeyIUUPCAHMYSRDIR-UHFFFAOYSA-N
MW421.54 g/mol
LogP3.19
Rot. Bonds7

About ethyl 1-[3-[2-(thiophene-2-carbonylamino)-1,3-thiazol-4-yl]propanoyl]piperidine-3-carboxylate

ethyl 1-[3-[2-(thiophene-2-carbonylamino)-1,3-thiazol-4-yl]propanoyl]piperidine-3-carboxylate (PubChem CID 56723966) has the molecular formula C19H23N3O4S2 and a molecular weight of 421.54 g/mol. Its IUPAC name is ethyl 1-[3-[2-(thiophene-2-carbonylamino)-1,3-thiazol-4-yl]propanoyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-[2-(thiophene-2-carbonylamino)-1,3-thiazol-4-yl]propanoyl]piperidine-3-carboxylate
PubChem CID56723966
Molecular FormulaC19H23N3O4S2
Molecular Weight421.54 g/mol
Exact Mass421.11
IUPAC Nameethyl 1-[3-[2-(thiophene-2-carbonylamino)-1,3-thiazol-4-yl]propanoyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)CCc2csc(NC(=O)c3cccs3)n2)C1
InChIInChI=1S/C19H23N3O4S2/c1-2-26-18(25)13-5-3-9-22(11-13)16(23)8-7-14-12-28-19(20-14)21-17(24)15-6-4-10-27-15/h4,6,10,12-13H,2-3,5,7-9,11H2,1H3,(H,20,21,24)
InChIKeyIUUPCAHMYSRDIR-UHFFFAOYSA-N
XLogP3.19
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.54
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-[2-(thiophene-2-carbonylamino)-1,3-thiazol-4-yl]propanoyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[3-[2-(thiophene-2-carbonylamino)-1,3-thiazol-4-yl]propanoyl]piperidine-3-carboxylate (CID 56723966) is ethyl 1-[3-[2-(thiophene-2-carbonylamino)-1,3-thiazol-4-yl]propanoyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[3-[2-(thiophene-2-carbonylamino)-1,3-thiazol-4-yl]propanoyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[3-[2-(thiophene-2-carbonylamino)-1,3-thiazol-4-yl]propanoyl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(C(=O)CCc2csc(NC(=O)c3cccs3)n2)C1.
What is the InChIKey of ethyl 1-[3-[2-(thiophene-2-carbonylamino)-1,3-thiazol-4-yl]propanoyl]piperidine-3-carboxylate?
The InChIKey is IUUPCAHMYSRDIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O4S2/c1-2-26-18(25)13-5-3-9-22(11-13)16(23)8-7-14-12-28-19(20-14)21-17(24)15-6-4-10-27-15/h4,6,10,12-13H,2-3,5,7-9,11H2,1H3,(H,20,21,24).
What are the key properties of ethyl 1-[3-[2-(thiophene-2-carbonylamino)-1,3-thiazol-4-yl]propanoyl]piperidine-3-carboxylate?
ethyl 1-[3-[2-(thiophene-2-carbonylamino)-1,3-thiazol-4-yl]propanoyl]piperidine-3-carboxylate has a molecular weight of 421.54 g/mol, XLogP of 3.19, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-[2-(thiophene-2-carbonylamino)-1,3-thiazol-4-yl]propanoyl]piperidine-3-carboxylate is sourced from PubChem (CID 56723966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).