ethyl 5-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]-1,3,4-thiadiazole-2-carboxylate

C19H24N4O3S — CID 130366106

IUPACethyl 5-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]-1,3,4-thiadiazole-2-carboxylate
SMILESCCOC(=O)c1nnc(N2CCN(C(C)c3ccc4c(c3)OCC4)CC2)s1
InChIInChI=1S/C19H24N4O3S/c1-3-25-18(24)17-20-21-19(27-17)23-9-7-22(8-10-23)13(2)15-5-4-14-6-11-26-16(14)12-15/h4-5,12-13H,3,6-11H2,1-2H3
InChIKeyQOSFNGVXHOPLKD-UHFFFAOYSA-N
MW388.49 g/mol
LogP2.53
Rot. Bonds5

About ethyl 5-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]-1,3,4-thiadiazole-2-carboxylate

ethyl 5-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]-1,3,4-thiadiazole-2-carboxylate (PubChem CID 130366106) has the molecular formula C19H24N4O3S and a molecular weight of 388.49 g/mol. Its IUPAC name is ethyl 5-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]-1,3,4-thiadiazole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]-1,3,4-thiadiazole-2-carboxylate
PubChem CID130366106
Molecular FormulaC19H24N4O3S
Molecular Weight388.49 g/mol
Exact Mass388.16
IUPAC Nameethyl 5-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]-1,3,4-thiadiazole-2-carboxylate
SMILESCCOC(=O)c1nnc(N2CCN(C(C)c3ccc4c(c3)OCC4)CC2)s1
InChIInChI=1S/C19H24N4O3S/c1-3-25-18(24)17-20-21-19(27-17)23-9-7-22(8-10-23)13(2)15-5-4-14-6-11-26-16(14)12-15/h4-5,12-13H,3,6-11H2,1-2H3
InChIKeyQOSFNGVXHOPLKD-UHFFFAOYSA-N
XLogP2.53
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.49
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]-1,3,4-thiadiazole-2-carboxylate?
The IUPAC name of ethyl 5-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]-1,3,4-thiadiazole-2-carboxylate (CID 130366106) is ethyl 5-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]-1,3,4-thiadiazole-2-carboxylate.
What is the SMILES notation for ethyl 5-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]-1,3,4-thiadiazole-2-carboxylate?
The canonical SMILES for ethyl 5-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]-1,3,4-thiadiazole-2-carboxylate is CCOC(=O)c1nnc(N2CCN(C(C)c3ccc4c(c3)OCC4)CC2)s1.
What is the InChIKey of ethyl 5-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]-1,3,4-thiadiazole-2-carboxylate?
The InChIKey is QOSFNGVXHOPLKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O3S/c1-3-25-18(24)17-20-21-19(27-17)23-9-7-22(8-10-23)13(2)15-5-4-14-6-11-26-16(14)12-15/h4-5,12-13H,3,6-11H2,1-2H3.
What are the key properties of ethyl 5-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]-1,3,4-thiadiazole-2-carboxylate?
ethyl 5-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]-1,3,4-thiadiazole-2-carboxylate has a molecular weight of 388.49 g/mol, XLogP of 2.53, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]-1,3,4-thiadiazole-2-carboxylate is sourced from PubChem (CID 130366106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).