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

C27H33N3O4S — CID 22492994

IUPACmethyl 4-[5-[4-[4-(4-methoxybutoxymethyl)piperidin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]benzoate
SMILESCOCCCCOCC1CCN(c2ccc(-c3nnc(-c4ccc(C(=O)OC)cc4)s3)cc2)CC1
InChIInChI=1S/C27H33N3O4S/c1-32-17-3-4-18-34-19-20-13-15-30(16-14-20)24-11-9-22(10-12-24)26-29-28-25(35-26)21-5-7-23(8-6-21)27(31)33-2/h5-12,20H,3-4,13-19H2,1-2H3
InChIKeyDDUNNGGSXYEILX-UHFFFAOYSA-N
MW495.65 g/mol
LogP5.32
Rot. Bonds11

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

methyl 4-[5-[4-[4-(4-methoxybutoxymethyl)piperidin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]benzoate (PubChem CID 22492994) has the molecular formula C27H33N3O4S and a molecular weight of 495.65 g/mol. Its IUPAC name is methyl 4-[5-[4-[4-(4-methoxybutoxymethyl)piperidin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[5-[4-[4-(4-methoxybutoxymethyl)piperidin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]benzoate
PubChem CID22492994
Molecular FormulaC27H33N3O4S
Molecular Weight495.65 g/mol
Exact Mass495.22
IUPAC Namemethyl 4-[5-[4-[4-(4-methoxybutoxymethyl)piperidin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]benzoate
SMILESCOCCCCOCC1CCN(c2ccc(-c3nnc(-c4ccc(C(=O)OC)cc4)s3)cc2)CC1
InChIInChI=1S/C27H33N3O4S/c1-32-17-3-4-18-34-19-20-13-15-30(16-14-20)24-11-9-22(10-12-24)26-29-28-25(35-26)21-5-7-23(8-6-21)27(31)33-2/h5-12,20H,3-4,13-19H2,1-2H3
InChIKeyDDUNNGGSXYEILX-UHFFFAOYSA-N
XLogP5.32
TPSA73.78 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.65
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-[5-[4-[4-(4-methoxybutoxymethyl)piperidin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]benzoic acid
CID 142654242
methyl 4-[5-(4-methoxycarbonylphenyl)-1,3,4-thiadiazol-2-yl]benzoate
CID 131710035
benzotriazol-1-yl 4-[5-[4-[4-(7-methoxyheptyl)piperazin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]benzoate
CID 87947409
methyl 4-[4-(2-iodoethyl)piperidin-1-yl]benzoate
CID 125468915
methyl 4-[5-(4-octoxyphenyl)-1,3,4-thiadiazol-2-yl]benzoate
CID 21182349
methyl 4-[4-[methoxy(pentoxy)methyl]piperidin-1-yl]benzoate
CID 177325912
methyl 4-[5-(4-cyclohexyloxyphenyl)-1,3,4-thiadiazol-2-yl]benzoate
CID 20655660
methyl 4-[4-(methoxymethyl)piperidine-1-carbonyl]benzoate
CID 121091427
benzotriazol-1-yl 4-[5-[4-[1-(8-methoxyoctyl)piperidin-4-yl]oxyphenyl]-1,3,4-thiadiazol-2-yl]benzoate
CID 87947629
butyl 4-(4-ethylpiperidin-1-yl)benzoate
CID 156711589
methyl 4-[5-(acetamidomethyl)-1,3,4-thiadiazol-2-yl]benzoate
CID 139271005
tert-butyl 1-(4-methoxycarbonylphenyl)piperidine-4-carboxylate
CID 146819041

Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-[4-[4-(4-methoxybutoxymethyl)piperidin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]benzoate?
The IUPAC name of methyl 4-[5-[4-[4-(4-methoxybutoxymethyl)piperidin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]benzoate (CID 22492994) is methyl 4-[5-[4-[4-(4-methoxybutoxymethyl)piperidin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]benzoate.
What is the SMILES notation for methyl 4-[5-[4-[4-(4-methoxybutoxymethyl)piperidin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]benzoate?
The canonical SMILES for methyl 4-[5-[4-[4-(4-methoxybutoxymethyl)piperidin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]benzoate is COCCCCOCC1CCN(c2ccc(-c3nnc(-c4ccc(C(=O)OC)cc4)s3)cc2)CC1.
What is the InChIKey of methyl 4-[5-[4-[4-(4-methoxybutoxymethyl)piperidin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]benzoate?
The InChIKey is DDUNNGGSXYEILX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O4S/c1-32-17-3-4-18-34-19-20-13-15-30(16-14-20)24-11-9-22(10-12-24)26-29-28-25(35-26)21-5-7-23(8-6-21)27(31)33-2/h5-12,20H,3-4,13-19H2,1-2H3.
What are the key properties of methyl 4-[5-[4-[4-(4-methoxybutoxymethyl)piperidin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]benzoate?
methyl 4-[5-[4-[4-(4-methoxybutoxymethyl)piperidin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]benzoate has a molecular weight of 495.65 g/mol, XLogP of 5.32, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-[4-[4-(4-methoxybutoxymethyl)piperidin-1-yl]phenyl]-1,3,4-thiadiazol-2-yl]benzoate is sourced from PubChem (CID 22492994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).