ethyl 4-[4-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]-4-oxobutanoate

C17H21N3O4S — CID 30864196

IUPACethyl 4-[4-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)N1CCC(c2nnc(-c3ccco3)s2)CC1
InChIInChI=1S/C17H21N3O4S/c1-2-23-15(22)6-5-14(21)20-9-7-12(8-10-20)16-18-19-17(25-16)13-4-3-11-24-13/h3-4,11-12H,2,5-10H2,1H3
InChIKeyAZMQDSNDKIJLJL-UHFFFAOYSA-N
MW363.44 g/mol
LogP2.85
Rot. Bonds6

About ethyl 4-[4-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]-4-oxobutanoate

ethyl 4-[4-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]-4-oxobutanoate (PubChem CID 30864196) has the molecular formula C17H21N3O4S and a molecular weight of 363.44 g/mol. Its IUPAC name is ethyl 4-[4-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-[4-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]-4-oxobutanoate
PubChem CID30864196
Molecular FormulaC17H21N3O4S
Molecular Weight363.44 g/mol
Exact Mass363.13
IUPAC Nameethyl 4-[4-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)N1CCC(c2nnc(-c3ccco3)s2)CC1
InChIInChI=1S/C17H21N3O4S/c1-2-23-15(22)6-5-14(21)20-9-7-12(8-10-20)16-18-19-17(25-16)13-4-3-11-24-13/h3-4,11-12H,2,5-10H2,1H3
InChIKeyAZMQDSNDKIJLJL-UHFFFAOYSA-N
XLogP2.85
TPSA85.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 4-[4-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]-4-oxobutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]-4-oxobutanoate?
The IUPAC name of ethyl 4-[4-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]-4-oxobutanoate (CID 30864196) is ethyl 4-[4-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]-4-oxobutanoate.
What is the SMILES notation for ethyl 4-[4-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]-4-oxobutanoate?
The canonical SMILES for ethyl 4-[4-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]-4-oxobutanoate is CCOC(=O)CCC(=O)N1CCC(c2nnc(-c3ccco3)s2)CC1.
What is the InChIKey of ethyl 4-[4-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]-4-oxobutanoate?
The InChIKey is AZMQDSNDKIJLJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O4S/c1-2-23-15(22)6-5-14(21)20-9-7-12(8-10-20)16-18-19-17(25-16)13-4-3-11-24-13/h3-4,11-12H,2,5-10H2,1H3.
What are the key properties of ethyl 4-[4-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]-4-oxobutanoate?
ethyl 4-[4-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]-4-oxobutanoate has a molecular weight of 363.44 g/mol, XLogP of 2.85, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]-4-oxobutanoate is sourced from PubChem (CID 30864196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).