5-[5-(4-piperidin-4-ylphenyl)-1,3,4-thiadiazol-2-yl]pentanoic acid;hydrochloride

C18H24ClN3O2S — CID 22077385

IUPAC5-[5-(4-piperidin-4-ylphenyl)-1,3,4-thiadiazol-2-yl]pentanoic acid;hydrochloride
SMILESCl.O=C(O)CCCCc1nnc(-c2ccc(C3CCNCC3)cc2)s1
InChIInChI=1S/C18H23N3O2S.ClH/c22-17(23)4-2-1-3-16-20-21-18(24-16)15-7-5-13(6-8-15)14-9-11-19-12-10-14;/h5-8,14,19H,1-4,9-12H2,(H,22,23);1H
InChIKeyQFBCXYGKZGIYMH-UHFFFAOYSA-N
MW381.93 g/mol
LogP3.89
Rot. Bonds7

About 5-[5-(4-piperidin-4-ylphenyl)-1,3,4-thiadiazol-2-yl]pentanoic acid;hydrochloride

5-[5-(4-piperidin-4-ylphenyl)-1,3,4-thiadiazol-2-yl]pentanoic acid;hydrochloride (PubChem CID 22077385) has the molecular formula C18H24ClN3O2S and a molecular weight of 381.93 g/mol. Its IUPAC name is 5-[5-(4-piperidin-4-ylphenyl)-1,3,4-thiadiazol-2-yl]pentanoic acid;hydrochloride.

Molecular Properties

Compound Name5-[5-(4-piperidin-4-ylphenyl)-1,3,4-thiadiazol-2-yl]pentanoic acid;hydrochloride
PubChem CID22077385
Molecular FormulaC18H24ClN3O2S
Molecular Weight381.93 g/mol
Exact Mass381.13
IUPAC Name5-[5-(4-piperidin-4-ylphenyl)-1,3,4-thiadiazol-2-yl]pentanoic acid;hydrochloride
SMILESCl.O=C(O)CCCCc1nnc(-c2ccc(C3CCNCC3)cc2)s1
InChIInChI=1S/C18H23N3O2S.ClH/c22-17(23)4-2-1-3-16-20-21-18(24-16)15-7-5-13(6-8-15)14-9-11-19-12-10-14;/h5-8,14,19H,1-4,9-12H2,(H,22,23);1H
InChIKeyQFBCXYGKZGIYMH-UHFFFAOYSA-N
XLogP3.89
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.93
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 5-[5-(4-piperidin-4-ylphenyl)-1,3,4-thiadiazol-2-yl]pentanoic acid;hydrochloride?
The IUPAC name of 5-[5-(4-piperidin-4-ylphenyl)-1,3,4-thiadiazol-2-yl]pentanoic acid;hydrochloride (CID 22077385) is 5-[5-(4-piperidin-4-ylphenyl)-1,3,4-thiadiazol-2-yl]pentanoic acid;hydrochloride.
What is the SMILES notation for 5-[5-(4-piperidin-4-ylphenyl)-1,3,4-thiadiazol-2-yl]pentanoic acid;hydrochloride?
The canonical SMILES for 5-[5-(4-piperidin-4-ylphenyl)-1,3,4-thiadiazol-2-yl]pentanoic acid;hydrochloride is Cl.O=C(O)CCCCc1nnc(-c2ccc(C3CCNCC3)cc2)s1.
What is the InChIKey of 5-[5-(4-piperidin-4-ylphenyl)-1,3,4-thiadiazol-2-yl]pentanoic acid;hydrochloride?
The InChIKey is QFBCXYGKZGIYMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O2S.ClH/c22-17(23)4-2-1-3-16-20-21-18(24-16)15-7-5-13(6-8-15)14-9-11-19-12-10-14;/h5-8,14,19H,1-4,9-12H2,(H,22,23);1H.
What are the key properties of 5-[5-(4-piperidin-4-ylphenyl)-1,3,4-thiadiazol-2-yl]pentanoic acid;hydrochloride?
5-[5-(4-piperidin-4-ylphenyl)-1,3,4-thiadiazol-2-yl]pentanoic acid;hydrochloride has a molecular weight of 381.93 g/mol, XLogP of 3.89, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(4-piperidin-4-ylphenyl)-1,3,4-thiadiazol-2-yl]pentanoic acid;hydrochloride is sourced from PubChem (CID 22077385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).