2-benzyl-5-[4-(oxan-4-yl)piperidin-1-yl]-1,3,4-thiadiazole

C19H25N3OS — CID 133451644

IUPAC2-benzyl-5-[4-(oxan-4-yl)piperidin-1-yl]-1,3,4-thiadiazole
SMILESc1ccc(Cc2nnc(N3CCC(C4CCOCC4)CC3)s2)cc1
InChIInChI=1S/C19H25N3OS/c1-2-4-15(5-3-1)14-18-20-21-19(24-18)22-10-6-16(7-11-22)17-8-12-23-13-9-17/h1-5,16-17H,6-14H2
InChIKeyPQRKVBUPNLLLCP-UHFFFAOYSA-N
MW343.50 g/mol
LogP3.77
Rot. Bonds4

About 2-benzyl-5-[4-(oxan-4-yl)piperidin-1-yl]-1,3,4-thiadiazole

2-benzyl-5-[4-(oxan-4-yl)piperidin-1-yl]-1,3,4-thiadiazole (PubChem CID 133451644) has the molecular formula C19H25N3OS and a molecular weight of 343.50 g/mol. Its IUPAC name is 2-benzyl-5-[4-(oxan-4-yl)piperidin-1-yl]-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-benzyl-5-[4-(oxan-4-yl)piperidin-1-yl]-1,3,4-thiadiazole
PubChem CID133451644
Molecular FormulaC19H25N3OS
Molecular Weight343.50 g/mol
Exact Mass343.17
IUPAC Name2-benzyl-5-[4-(oxan-4-yl)piperidin-1-yl]-1,3,4-thiadiazole
SMILESc1ccc(Cc2nnc(N3CCC(C4CCOCC4)CC3)s2)cc1
InChIInChI=1S/C19H25N3OS/c1-2-4-15(5-3-1)14-18-20-21-19(24-18)22-10-6-16(7-11-22)17-8-12-23-13-9-17/h1-5,16-17H,6-14H2
InChIKeyPQRKVBUPNLLLCP-UHFFFAOYSA-N
XLogP3.77
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.50
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-5-[4-(oxan-4-yl)piperidin-1-yl]-1,3,4-thiadiazole?
The IUPAC name of 2-benzyl-5-[4-(oxan-4-yl)piperidin-1-yl]-1,3,4-thiadiazole (CID 133451644) is 2-benzyl-5-[4-(oxan-4-yl)piperidin-1-yl]-1,3,4-thiadiazole.
What is the SMILES notation for 2-benzyl-5-[4-(oxan-4-yl)piperidin-1-yl]-1,3,4-thiadiazole?
The canonical SMILES for 2-benzyl-5-[4-(oxan-4-yl)piperidin-1-yl]-1,3,4-thiadiazole is c1ccc(Cc2nnc(N3CCC(C4CCOCC4)CC3)s2)cc1.
What is the InChIKey of 2-benzyl-5-[4-(oxan-4-yl)piperidin-1-yl]-1,3,4-thiadiazole?
The InChIKey is PQRKVBUPNLLLCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3OS/c1-2-4-15(5-3-1)14-18-20-21-19(24-18)22-10-6-16(7-11-22)17-8-12-23-13-9-17/h1-5,16-17H,6-14H2.
What are the key properties of 2-benzyl-5-[4-(oxan-4-yl)piperidin-1-yl]-1,3,4-thiadiazole?
2-benzyl-5-[4-(oxan-4-yl)piperidin-1-yl]-1,3,4-thiadiazole has a molecular weight of 343.50 g/mol, XLogP of 3.77, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-5-[4-(oxan-4-yl)piperidin-1-yl]-1,3,4-thiadiazole is sourced from PubChem (CID 133451644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).