ethyl 1-[2-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazole-4-carbonyl]piperidine-3-carboxylate

C20H22N2O4S — CID 2813334

IUPACethyl 1-[2-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazole-4-carbonyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)c2csc(-c3ccc4c(c3)CCO4)n2)C1
InChIInChI=1S/C20H22N2O4S/c1-2-25-20(24)15-4-3-8-22(11-15)19(23)16-12-27-18(21-16)14-5-6-17-13(10-14)7-9-26-17/h5-6,10,12,15H,2-4,7-9,11H2,1H3
InChIKeyPGGICYAIOOLWRL-UHFFFAOYSA-N
MW386.47 g/mol
LogP3.16
Rot. Bonds4

About ethyl 1-[2-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazole-4-carbonyl]piperidine-3-carboxylate

ethyl 1-[2-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazole-4-carbonyl]piperidine-3-carboxylate (PubChem CID 2813334) has the molecular formula C20H22N2O4S and a molecular weight of 386.47 g/mol. Its IUPAC name is ethyl 1-[2-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazole-4-carbonyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazole-4-carbonyl]piperidine-3-carboxylate
PubChem CID2813334
Molecular FormulaC20H22N2O4S
Molecular Weight386.47 g/mol
Exact Mass386.13
IUPAC Nameethyl 1-[2-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazole-4-carbonyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)c2csc(-c3ccc4c(c3)CCO4)n2)C1
InChIInChI=1S/C20H22N2O4S/c1-2-25-20(24)15-4-3-8-22(11-15)19(23)16-12-27-18(21-16)14-5-6-17-13(10-14)7-9-26-17/h5-6,10,12,15H,2-4,7-9,11H2,1H3
InChIKeyPGGICYAIOOLWRL-UHFFFAOYSA-N
XLogP3.16
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.47
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazole-4-carbonyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[2-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazole-4-carbonyl]piperidine-3-carboxylate (CID 2813334) is ethyl 1-[2-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazole-4-carbonyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[2-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazole-4-carbonyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[2-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazole-4-carbonyl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(C(=O)c2csc(-c3ccc4c(c3)CCO4)n2)C1.
What is the InChIKey of ethyl 1-[2-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazole-4-carbonyl]piperidine-3-carboxylate?
The InChIKey is PGGICYAIOOLWRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O4S/c1-2-25-20(24)15-4-3-8-22(11-15)19(23)16-12-27-18(21-16)14-5-6-17-13(10-14)7-9-26-17/h5-6,10,12,15H,2-4,7-9,11H2,1H3.
What are the key properties of ethyl 1-[2-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazole-4-carbonyl]piperidine-3-carboxylate?
ethyl 1-[2-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazole-4-carbonyl]piperidine-3-carboxylate has a molecular weight of 386.47 g/mol, XLogP of 3.16, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazole-4-carbonyl]piperidine-3-carboxylate is sourced from PubChem (CID 2813334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).