ethyl 4-[2-[1-(1,3,4-thiadiazol-2-yl)piperidin-4-yl]ethoxy]benzoate

C18H23N3O3S — CID 142759915

IUPACethyl 4-[2-[1-(1,3,4-thiadiazol-2-yl)piperidin-4-yl]ethoxy]benzoate
SMILESCCOC(=O)c1ccc(OCCC2CCN(c3nncs3)CC2)cc1
InChIInChI=1S/C18H23N3O3S/c1-2-23-17(22)15-3-5-16(6-4-15)24-12-9-14-7-10-21(11-8-14)18-20-19-13-25-18/h3-6,13-14H,2,7-12H2,1H3
InChIKeyJQVYLJVNRGQYBT-UHFFFAOYSA-N
MW361.47 g/mol
LogP3.40
Rot. Bonds7

About ethyl 4-[2-[1-(1,3,4-thiadiazol-2-yl)piperidin-4-yl]ethoxy]benzoate

ethyl 4-[2-[1-(1,3,4-thiadiazol-2-yl)piperidin-4-yl]ethoxy]benzoate (PubChem CID 142759915) has the molecular formula C18H23N3O3S and a molecular weight of 361.47 g/mol. Its IUPAC name is ethyl 4-[2-[1-(1,3,4-thiadiazol-2-yl)piperidin-4-yl]ethoxy]benzoate.

Molecular Properties

Compound Nameethyl 4-[2-[1-(1,3,4-thiadiazol-2-yl)piperidin-4-yl]ethoxy]benzoate
PubChem CID142759915
Molecular FormulaC18H23N3O3S
Molecular Weight361.47 g/mol
Exact Mass361.15
IUPAC Nameethyl 4-[2-[1-(1,3,4-thiadiazol-2-yl)piperidin-4-yl]ethoxy]benzoate
SMILESCCOC(=O)c1ccc(OCCC2CCN(c3nncs3)CC2)cc1
InChIInChI=1S/C18H23N3O3S/c1-2-23-17(22)15-3-5-16(6-4-15)24-12-9-14-7-10-21(11-8-14)18-20-19-13-25-18/h3-6,13-14H,2,7-12H2,1H3
InChIKeyJQVYLJVNRGQYBT-UHFFFAOYSA-N
XLogP3.40
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.47
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[1-(1,3,4-thiadiazol-2-yl)piperidin-4-yl]ethoxy]benzoate?
The IUPAC name of ethyl 4-[2-[1-(1,3,4-thiadiazol-2-yl)piperidin-4-yl]ethoxy]benzoate (CID 142759915) is ethyl 4-[2-[1-(1,3,4-thiadiazol-2-yl)piperidin-4-yl]ethoxy]benzoate.
What is the SMILES notation for ethyl 4-[2-[1-(1,3,4-thiadiazol-2-yl)piperidin-4-yl]ethoxy]benzoate?
The canonical SMILES for ethyl 4-[2-[1-(1,3,4-thiadiazol-2-yl)piperidin-4-yl]ethoxy]benzoate is CCOC(=O)c1ccc(OCCC2CCN(c3nncs3)CC2)cc1.
What is the InChIKey of ethyl 4-[2-[1-(1,3,4-thiadiazol-2-yl)piperidin-4-yl]ethoxy]benzoate?
The InChIKey is JQVYLJVNRGQYBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O3S/c1-2-23-17(22)15-3-5-16(6-4-15)24-12-9-14-7-10-21(11-8-14)18-20-19-13-25-18/h3-6,13-14H,2,7-12H2,1H3.
What are the key properties of ethyl 4-[2-[1-(1,3,4-thiadiazol-2-yl)piperidin-4-yl]ethoxy]benzoate?
ethyl 4-[2-[1-(1,3,4-thiadiazol-2-yl)piperidin-4-yl]ethoxy]benzoate has a molecular weight of 361.47 g/mol, XLogP of 3.40, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[1-(1,3,4-thiadiazol-2-yl)piperidin-4-yl]ethoxy]benzoate is sourced from PubChem (CID 142759915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).