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

C21H24N2O4S — CID 2813195

IUPACethyl 1-[2-(2,3-dihydro-1-benzofuran-5-yl)-4-methyl-1,3-thiazole-5-carbonyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)c2sc(-c3ccc4c(c3)CCO4)nc2C)CC1
InChIInChI=1S/C21H24N2O4S/c1-3-26-21(25)14-6-9-23(10-7-14)20(24)18-13(2)22-19(28-18)16-4-5-17-15(12-16)8-11-27-17/h4-5,12,14H,3,6-11H2,1-2H3
InChIKeyHCBYPWAUANIEKR-UHFFFAOYSA-N
MW400.50 g/mol
LogP3.47
Rot. Bonds4

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

ethyl 1-[2-(2,3-dihydro-1-benzofuran-5-yl)-4-methyl-1,3-thiazole-5-carbonyl]piperidine-4-carboxylate (PubChem CID 2813195) has the molecular formula C21H24N2O4S and a molecular weight of 400.50 g/mol. Its IUPAC name is ethyl 1-[2-(2,3-dihydro-1-benzofuran-5-yl)-4-methyl-1,3-thiazole-5-carbonyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-(2,3-dihydro-1-benzofuran-5-yl)-4-methyl-1,3-thiazole-5-carbonyl]piperidine-4-carboxylate
PubChem CID2813195
Molecular FormulaC21H24N2O4S
Molecular Weight400.50 g/mol
Exact Mass400.15
IUPAC Nameethyl 1-[2-(2,3-dihydro-1-benzofuran-5-yl)-4-methyl-1,3-thiazole-5-carbonyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)c2sc(-c3ccc4c(c3)CCO4)nc2C)CC1
InChIInChI=1S/C21H24N2O4S/c1-3-26-21(25)14-6-9-23(10-7-14)20(24)18-13(2)22-19(28-18)16-4-5-17-15(12-16)8-11-27-17/h4-5,12,14H,3,6-11H2,1-2H3
InChIKeyHCBYPWAUANIEKR-UHFFFAOYSA-N
XLogP3.47
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 53.47
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)-4-methyl-1,3-thiazole-5-carbonyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[2-(2,3-dihydro-1-benzofuran-5-yl)-4-methyl-1,3-thiazole-5-carbonyl]piperidine-4-carboxylate (CID 2813195) is ethyl 1-[2-(2,3-dihydro-1-benzofuran-5-yl)-4-methyl-1,3-thiazole-5-carbonyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[2-(2,3-dihydro-1-benzofuran-5-yl)-4-methyl-1,3-thiazole-5-carbonyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[2-(2,3-dihydro-1-benzofuran-5-yl)-4-methyl-1,3-thiazole-5-carbonyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)c2sc(-c3ccc4c(c3)CCO4)nc2C)CC1.
What is the InChIKey of ethyl 1-[2-(2,3-dihydro-1-benzofuran-5-yl)-4-methyl-1,3-thiazole-5-carbonyl]piperidine-4-carboxylate?
The InChIKey is HCBYPWAUANIEKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O4S/c1-3-26-21(25)14-6-9-23(10-7-14)20(24)18-13(2)22-19(28-18)16-4-5-17-15(12-16)8-11-27-17/h4-5,12,14H,3,6-11H2,1-2H3.
What are the key properties of ethyl 1-[2-(2,3-dihydro-1-benzofuran-5-yl)-4-methyl-1,3-thiazole-5-carbonyl]piperidine-4-carboxylate?
ethyl 1-[2-(2,3-dihydro-1-benzofuran-5-yl)-4-methyl-1,3-thiazole-5-carbonyl]piperidine-4-carboxylate has a molecular weight of 400.50 g/mol, XLogP of 3.47, 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)-4-methyl-1,3-thiazole-5-carbonyl]piperidine-4-carboxylate is sourced from PubChem (CID 2813195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).