3-[5-[4-[4-(4-methoxybutoxymethyl)piperidin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]benzoic acid

C26H31N3O4S — CID 142654242

IUPAC3-[5-[4-[4-(4-methoxybutoxymethyl)piperidin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]benzoic acid
SMILESCOCCCCOCC1CCN(c2ccc(-c3nnc(-c4cccc(C(=O)O)c4)s3)cc2)CC1
InChIInChI=1S/C26H31N3O4S/c1-32-15-2-3-16-33-18-19-11-13-29(14-12-19)23-9-7-20(8-10-23)24-27-28-25(34-24)21-5-4-6-22(17-21)26(30)31/h4-10,17,19H,2-3,11-16,18H2,1H3,(H,30,31)
InChIKeyGHJVEFMNVHUVGB-UHFFFAOYSA-N
MW481.62 g/mol
LogP5.23
Rot. Bonds11

About 3-[5-[4-[4-(4-methoxybutoxymethyl)piperidin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]benzoic acid

3-[5-[4-[4-(4-methoxybutoxymethyl)piperidin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]benzoic acid (PubChem CID 142654242) has the molecular formula C26H31N3O4S and a molecular weight of 481.62 g/mol. Its IUPAC name is 3-[5-[4-[4-(4-methoxybutoxymethyl)piperidin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]benzoic acid.

Molecular Properties

Compound Name3-[5-[4-[4-(4-methoxybutoxymethyl)piperidin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]benzoic acid
PubChem CID142654242
Molecular FormulaC26H31N3O4S
Molecular Weight481.62 g/mol
Exact Mass481.20
IUPAC Name3-[5-[4-[4-(4-methoxybutoxymethyl)piperidin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]benzoic acid
SMILESCOCCCCOCC1CCN(c2ccc(-c3nnc(-c4cccc(C(=O)O)c4)s3)cc2)CC1
InChIInChI=1S/C26H31N3O4S/c1-32-15-2-3-16-33-18-19-11-13-29(14-12-19)23-9-7-20(8-10-23)24-27-28-25(34-24)21-5-4-6-22(17-21)26(30)31/h4-10,17,19H,2-3,11-16,18H2,1H3,(H,30,31)
InChIKeyGHJVEFMNVHUVGB-UHFFFAOYSA-N
XLogP5.23
TPSA84.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.62
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[4-[4-(4-methoxybutoxymethyl)piperidin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]benzoic acid?
The IUPAC name of 3-[5-[4-[4-(4-methoxybutoxymethyl)piperidin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]benzoic acid (CID 142654242) is 3-[5-[4-[4-(4-methoxybutoxymethyl)piperidin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]benzoic acid.
What is the SMILES notation for 3-[5-[4-[4-(4-methoxybutoxymethyl)piperidin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]benzoic acid?
The canonical SMILES for 3-[5-[4-[4-(4-methoxybutoxymethyl)piperidin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]benzoic acid is COCCCCOCC1CCN(c2ccc(-c3nnc(-c4cccc(C(=O)O)c4)s3)cc2)CC1.
What is the InChIKey of 3-[5-[4-[4-(4-methoxybutoxymethyl)piperidin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]benzoic acid?
The InChIKey is GHJVEFMNVHUVGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O4S/c1-32-15-2-3-16-33-18-19-11-13-29(14-12-19)23-9-7-20(8-10-23)24-27-28-25(34-24)21-5-4-6-22(17-21)26(30)31/h4-10,17,19H,2-3,11-16,18H2,1H3,(H,30,31).
What are the key properties of 3-[5-[4-[4-(4-methoxybutoxymethyl)piperidin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]benzoic acid?
3-[5-[4-[4-(4-methoxybutoxymethyl)piperidin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]benzoic acid has a molecular weight of 481.62 g/mol, XLogP of 5.23, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[4-[4-(4-methoxybutoxymethyl)piperidin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]benzoic acid is sourced from PubChem (CID 142654242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).