4-(4-benzylpiperidin-1-yl)-4-oxo-N-(5-propyl-1,3,4-thiadiazol-2-yl)butanamide

C21H28N4O2S — CID 4222186

IUPAC4-(4-benzylpiperidin-1-yl)-4-oxo-N-(5-propyl-1,3,4-thiadiazol-2-yl)butanamide
SMILESCCCc1nnc(NC(=O)CCC(=O)N2CCC(Cc3ccccc3)CC2)s1
InChIInChI=1S/C21H28N4O2S/c1-2-6-19-23-24-21(28-19)22-18(26)9-10-20(27)25-13-11-17(12-14-25)15-16-7-4-3-5-8-16/h3-5,7-8,17H,2,6,9-15H2,1H3,(H,22,24,26)
InChIKeyFQQYJHQZUKXZTQ-UHFFFAOYSA-N
MW400.55 g/mol
LogP3.69
Rot. Bonds8

About 4-(4-benzylpiperidin-1-yl)-4-oxo-N-(5-propyl-1,3,4-thiadiazol-2-yl)butanamide

4-(4-benzylpiperidin-1-yl)-4-oxo-N-(5-propyl-1,3,4-thiadiazol-2-yl)butanamide (PubChem CID 4222186) has the molecular formula C21H28N4O2S and a molecular weight of 400.55 g/mol. Its IUPAC name is 4-(4-benzylpiperidin-1-yl)-4-oxo-N-(5-propyl-1,3,4-thiadiazol-2-yl)butanamide.

Molecular Properties

Compound Name4-(4-benzylpiperidin-1-yl)-4-oxo-N-(5-propyl-1,3,4-thiadiazol-2-yl)butanamide
PubChem CID4222186
Molecular FormulaC21H28N4O2S
Molecular Weight400.55 g/mol
Exact Mass400.19
IUPAC Name4-(4-benzylpiperidin-1-yl)-4-oxo-N-(5-propyl-1,3,4-thiadiazol-2-yl)butanamide
SMILESCCCc1nnc(NC(=O)CCC(=O)N2CCC(Cc3ccccc3)CC2)s1
InChIInChI=1S/C21H28N4O2S/c1-2-6-19-23-24-21(28-19)22-18(26)9-10-20(27)25-13-11-17(12-14-25)15-16-7-4-3-5-8-16/h3-5,7-8,17H,2,6,9-15H2,1H3,(H,22,24,26)
InChIKeyFQQYJHQZUKXZTQ-UHFFFAOYSA-N
XLogP3.69
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.55
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(4-benzylpiperidin-1-yl)-4-oxo-N-(5-propyl-1,3,4-thiadiazol-2-yl)butanamide?
The IUPAC name of 4-(4-benzylpiperidin-1-yl)-4-oxo-N-(5-propyl-1,3,4-thiadiazol-2-yl)butanamide (CID 4222186) is 4-(4-benzylpiperidin-1-yl)-4-oxo-N-(5-propyl-1,3,4-thiadiazol-2-yl)butanamide.
What is the SMILES notation for 4-(4-benzylpiperidin-1-yl)-4-oxo-N-(5-propyl-1,3,4-thiadiazol-2-yl)butanamide?
The canonical SMILES for 4-(4-benzylpiperidin-1-yl)-4-oxo-N-(5-propyl-1,3,4-thiadiazol-2-yl)butanamide is CCCc1nnc(NC(=O)CCC(=O)N2CCC(Cc3ccccc3)CC2)s1.
What is the InChIKey of 4-(4-benzylpiperidin-1-yl)-4-oxo-N-(5-propyl-1,3,4-thiadiazol-2-yl)butanamide?
The InChIKey is FQQYJHQZUKXZTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O2S/c1-2-6-19-23-24-21(28-19)22-18(26)9-10-20(27)25-13-11-17(12-14-25)15-16-7-4-3-5-8-16/h3-5,7-8,17H,2,6,9-15H2,1H3,(H,22,24,26).
What are the key properties of 4-(4-benzylpiperidin-1-yl)-4-oxo-N-(5-propyl-1,3,4-thiadiazol-2-yl)butanamide?
4-(4-benzylpiperidin-1-yl)-4-oxo-N-(5-propyl-1,3,4-thiadiazol-2-yl)butanamide has a molecular weight of 400.55 g/mol, XLogP of 3.69, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-benzylpiperidin-1-yl)-4-oxo-N-(5-propyl-1,3,4-thiadiazol-2-yl)butanamide is sourced from PubChem (CID 4222186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).