2-[3-(4-benzylpiperidin-1-yl)propylsulfanyl]-5-methyl-1,3,4-thiadiazole

C18H25N3S2 — CID 12045496

IUPAC2-[3-(4-benzylpiperidin-1-yl)propylsulfanyl]-5-methyl-1,3,4-thiadiazole
SMILESCc1nnc(SCCCN2CCC(Cc3ccccc3)CC2)s1
InChIInChI=1S/C18H25N3S2/c1-15-19-20-18(23-15)22-13-5-10-21-11-8-17(9-12-21)14-16-6-3-2-4-7-16/h2-4,6-7,17H,5,8-14H2,1H3
InChIKeyAKHPGLXRXQHYOE-UHFFFAOYSA-N
MW347.55 g/mol
LogP4.28
Rot. Bonds7

About 2-[3-(4-benzylpiperidin-1-yl)propylsulfanyl]-5-methyl-1,3,4-thiadiazole

2-[3-(4-benzylpiperidin-1-yl)propylsulfanyl]-5-methyl-1,3,4-thiadiazole (PubChem CID 12045496) has the molecular formula C18H25N3S2 and a molecular weight of 347.55 g/mol. Its IUPAC name is 2-[3-(4-benzylpiperidin-1-yl)propylsulfanyl]-5-methyl-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-[3-(4-benzylpiperidin-1-yl)propylsulfanyl]-5-methyl-1,3,4-thiadiazole
PubChem CID12045496
Molecular FormulaC18H25N3S2
Molecular Weight347.55 g/mol
Exact Mass347.15
IUPAC Name2-[3-(4-benzylpiperidin-1-yl)propylsulfanyl]-5-methyl-1,3,4-thiadiazole
SMILESCc1nnc(SCCCN2CCC(Cc3ccccc3)CC2)s1
InChIInChI=1S/C18H25N3S2/c1-15-19-20-18(23-15)22-13-5-10-21-11-8-17(9-12-21)14-16-6-3-2-4-7-16/h2-4,6-7,17H,5,8-14H2,1H3
InChIKeyAKHPGLXRXQHYOE-UHFFFAOYSA-N
XLogP4.28
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.55
LogP ≤ 54.28
H-Bond Donors ≤ 50
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 2-[3-(4-benzylpiperidin-1-yl)propylsulfanyl]-5-methyl-1,3,4-thiadiazole?
The IUPAC name of 2-[3-(4-benzylpiperidin-1-yl)propylsulfanyl]-5-methyl-1,3,4-thiadiazole (CID 12045496) is 2-[3-(4-benzylpiperidin-1-yl)propylsulfanyl]-5-methyl-1,3,4-thiadiazole.
What is the SMILES notation for 2-[3-(4-benzylpiperidin-1-yl)propylsulfanyl]-5-methyl-1,3,4-thiadiazole?
The canonical SMILES for 2-[3-(4-benzylpiperidin-1-yl)propylsulfanyl]-5-methyl-1,3,4-thiadiazole is Cc1nnc(SCCCN2CCC(Cc3ccccc3)CC2)s1.
What is the InChIKey of 2-[3-(4-benzylpiperidin-1-yl)propylsulfanyl]-5-methyl-1,3,4-thiadiazole?
The InChIKey is AKHPGLXRXQHYOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3S2/c1-15-19-20-18(23-15)22-13-5-10-21-11-8-17(9-12-21)14-16-6-3-2-4-7-16/h2-4,6-7,17H,5,8-14H2,1H3.
What are the key properties of 2-[3-(4-benzylpiperidin-1-yl)propylsulfanyl]-5-methyl-1,3,4-thiadiazole?
2-[3-(4-benzylpiperidin-1-yl)propylsulfanyl]-5-methyl-1,3,4-thiadiazole has a molecular weight of 347.55 g/mol, XLogP of 4.28, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-benzylpiperidin-1-yl)propylsulfanyl]-5-methyl-1,3,4-thiadiazole is sourced from PubChem (CID 12045496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).