2-phenyl-5-piperidin-4-ylsulfanyl-1,3,4-thiadiazole;hydrochloride

C13H16ClN3S2 — CID 82021857

IUPAC2-phenyl-5-piperidin-4-ylsulfanyl-1,3,4-thiadiazole;hydrochloride
SMILESCl.c1ccc(-c2nnc(SC3CCNCC3)s2)cc1
InChIInChI=1S/C13H15N3S2.ClH/c1-2-4-10(5-3-1)12-15-16-13(18-12)17-11-6-8-14-9-7-11;/h1-5,11,14H,6-9H2;1H
InChIKeyOGTOKKDVHDXXER-UHFFFAOYSA-N
MW313.88 g/mol
LogP3.47
Rot. Bonds3

About 2-phenyl-5-piperidin-4-ylsulfanyl-1,3,4-thiadiazole;hydrochloride

2-phenyl-5-piperidin-4-ylsulfanyl-1,3,4-thiadiazole;hydrochloride (PubChem CID 82021857) has the molecular formula C13H16ClN3S2 and a molecular weight of 313.88 g/mol. Its IUPAC name is 2-phenyl-5-piperidin-4-ylsulfanyl-1,3,4-thiadiazole;hydrochloride.

Molecular Properties

Compound Name2-phenyl-5-piperidin-4-ylsulfanyl-1,3,4-thiadiazole;hydrochloride
PubChem CID82021857
Molecular FormulaC13H16ClN3S2
Molecular Weight313.88 g/mol
Exact Mass313.05
IUPAC Name2-phenyl-5-piperidin-4-ylsulfanyl-1,3,4-thiadiazole;hydrochloride
SMILESCl.c1ccc(-c2nnc(SC3CCNCC3)s2)cc1
InChIInChI=1S/C13H15N3S2.ClH/c1-2-4-10(5-3-1)12-15-16-13(18-12)17-11-6-8-14-9-7-11;/h1-5,11,14H,6-9H2;1H
InChIKeyOGTOKKDVHDXXER-UHFFFAOYSA-N
XLogP3.47
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.88
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-phenyl-5-piperidin-4-ylsulfanyl-1,3,4-thiadiazole;hydrochloride?
The IUPAC name of 2-phenyl-5-piperidin-4-ylsulfanyl-1,3,4-thiadiazole;hydrochloride (CID 82021857) is 2-phenyl-5-piperidin-4-ylsulfanyl-1,3,4-thiadiazole;hydrochloride.
What is the SMILES notation for 2-phenyl-5-piperidin-4-ylsulfanyl-1,3,4-thiadiazole;hydrochloride?
The canonical SMILES for 2-phenyl-5-piperidin-4-ylsulfanyl-1,3,4-thiadiazole;hydrochloride is Cl.c1ccc(-c2nnc(SC3CCNCC3)s2)cc1.
What is the InChIKey of 2-phenyl-5-piperidin-4-ylsulfanyl-1,3,4-thiadiazole;hydrochloride?
The InChIKey is OGTOKKDVHDXXER-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3S2.ClH/c1-2-4-10(5-3-1)12-15-16-13(18-12)17-11-6-8-14-9-7-11;/h1-5,11,14H,6-9H2;1H.
What are the key properties of 2-phenyl-5-piperidin-4-ylsulfanyl-1,3,4-thiadiazole;hydrochloride?
2-phenyl-5-piperidin-4-ylsulfanyl-1,3,4-thiadiazole;hydrochloride has a molecular weight of 313.88 g/mol, XLogP of 3.47, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-5-piperidin-4-ylsulfanyl-1,3,4-thiadiazole;hydrochloride is sourced from PubChem (CID 82021857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).