4-[2-[2-[4-(4-methoxybutoxy)piperidin-1-yl]phenyl]imidazo[2,1-b][1,3,4]thiadiazol-6-yl]benzoic acid

C27H30N4O4S — CID 22494691

IUPAC4-[2-[2-[4-(4-methoxybutoxy)piperidin-1-yl]phenyl]imidazo[2,1-b][1,3,4]thiadiazol-6-yl]benzoic acid
SMILESCOCCCCOC1CCN(c2ccccc2-c2nn3cc(-c4ccc(C(=O)O)cc4)nc3s2)CC1
InChIInChI=1S/C27H30N4O4S/c1-34-16-4-5-17-35-21-12-14-30(15-13-21)24-7-3-2-6-22(24)25-29-31-18-23(28-27(31)36-25)19-8-10-20(11-9-19)26(32)33/h2-3,6-11,18,21H,4-5,12-17H2,1H3,(H,32,33)
InChIKeyRESNRAQNVLMFQZ-UHFFFAOYSA-N
MW506.63 g/mol
LogP5.24
Rot. Bonds10

About 4-[2-[2-[4-(4-methoxybutoxy)piperidin-1-yl]phenyl]imidazo[2,1-b][1,3,4]thiadiazol-6-yl]benzoic acid

4-[2-[2-[4-(4-methoxybutoxy)piperidin-1-yl]phenyl]imidazo[2,1-b][1,3,4]thiadiazol-6-yl]benzoic acid (PubChem CID 22494691) has the molecular formula C27H30N4O4S and a molecular weight of 506.63 g/mol. Its IUPAC name is 4-[2-[2-[4-(4-methoxybutoxy)piperidin-1-yl]phenyl]imidazo[2,1-b][1,3,4]thiadiazol-6-yl]benzoic acid.

Molecular Properties

Compound Name4-[2-[2-[4-(4-methoxybutoxy)piperidin-1-yl]phenyl]imidazo[2,1-b][1,3,4]thiadiazol-6-yl]benzoic acid
PubChem CID22494691
Molecular FormulaC27H30N4O4S
Molecular Weight506.63 g/mol
Exact Mass506.20
IUPAC Name4-[2-[2-[4-(4-methoxybutoxy)piperidin-1-yl]phenyl]imidazo[2,1-b][1,3,4]thiadiazol-6-yl]benzoic acid
SMILESCOCCCCOC1CCN(c2ccccc2-c2nn3cc(-c4ccc(C(=O)O)cc4)nc3s2)CC1
InChIInChI=1S/C27H30N4O4S/c1-34-16-4-5-17-35-21-12-14-30(15-13-21)24-7-3-2-6-22(24)25-29-31-18-23(28-27(31)36-25)19-8-10-20(11-9-19)26(32)33/h2-3,6-11,18,21H,4-5,12-17H2,1H3,(H,32,33)
InChIKeyRESNRAQNVLMFQZ-UHFFFAOYSA-N
XLogP5.24
TPSA89.19 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.63
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 4-[2-[2-[4-(4-methoxybutoxy)piperidin-1-yl]phenyl]imidazo[2,1-b][1,3,4]thiadiazol-6-yl]benzoic acid?
The IUPAC name of 4-[2-[2-[4-(4-methoxybutoxy)piperidin-1-yl]phenyl]imidazo[2,1-b][1,3,4]thiadiazol-6-yl]benzoic acid (CID 22494691) is 4-[2-[2-[4-(4-methoxybutoxy)piperidin-1-yl]phenyl]imidazo[2,1-b][1,3,4]thiadiazol-6-yl]benzoic acid.
What is the SMILES notation for 4-[2-[2-[4-(4-methoxybutoxy)piperidin-1-yl]phenyl]imidazo[2,1-b][1,3,4]thiadiazol-6-yl]benzoic acid?
The canonical SMILES for 4-[2-[2-[4-(4-methoxybutoxy)piperidin-1-yl]phenyl]imidazo[2,1-b][1,3,4]thiadiazol-6-yl]benzoic acid is COCCCCOC1CCN(c2ccccc2-c2nn3cc(-c4ccc(C(=O)O)cc4)nc3s2)CC1.
What is the InChIKey of 4-[2-[2-[4-(4-methoxybutoxy)piperidin-1-yl]phenyl]imidazo[2,1-b][1,3,4]thiadiazol-6-yl]benzoic acid?
The InChIKey is RESNRAQNVLMFQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O4S/c1-34-16-4-5-17-35-21-12-14-30(15-13-21)24-7-3-2-6-22(24)25-29-31-18-23(28-27(31)36-25)19-8-10-20(11-9-19)26(32)33/h2-3,6-11,18,21H,4-5,12-17H2,1H3,(H,32,33).
What are the key properties of 4-[2-[2-[4-(4-methoxybutoxy)piperidin-1-yl]phenyl]imidazo[2,1-b][1,3,4]thiadiazol-6-yl]benzoic acid?
4-[2-[2-[4-(4-methoxybutoxy)piperidin-1-yl]phenyl]imidazo[2,1-b][1,3,4]thiadiazol-6-yl]benzoic acid has a molecular weight of 506.63 g/mol, XLogP of 5.24, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-[4-(4-methoxybutoxy)piperidin-1-yl]phenyl]imidazo[2,1-b][1,3,4]thiadiazol-6-yl]benzoic acid is sourced from PubChem (CID 22494691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).