6-[4-(2-methylsulfanylphenyl)piperazin-1-yl]-N-(pyridin-4-ylmethyl)hexanamide

C23H32N4OS — CID 25107651

IUPAC6-[4-(2-methylsulfanylphenyl)piperazin-1-yl]-N-(pyridin-4-ylmethyl)hexanamide
SMILESCSc1ccccc1N1CCN(CCCCCC(=O)NCc2ccncc2)CC1
InChIInChI=1S/C23H32N4OS/c1-29-22-8-5-4-7-21(22)27-17-15-26(16-18-27)14-6-2-3-9-23(28)25-19-20-10-12-24-13-11-20/h4-5,7-8,10-13H,2-3,6,9,14-19H2,1H3,(H,25,28)
InChIKeyRNTITYGCQNKQBU-UHFFFAOYSA-N
MW412.60 g/mol
LogP3.80
Rot. Bonds10

About 6-[4-(2-methylsulfanylphenyl)piperazin-1-yl]-N-(pyridin-4-ylmethyl)hexanamide

6-[4-(2-methylsulfanylphenyl)piperazin-1-yl]-N-(pyridin-4-ylmethyl)hexanamide (PubChem CID 25107651) has the molecular formula C23H32N4OS and a molecular weight of 412.60 g/mol. Its IUPAC name is 6-[4-(2-methylsulfanylphenyl)piperazin-1-yl]-N-(pyridin-4-ylmethyl)hexanamide.

Molecular Properties

Compound Name6-[4-(2-methylsulfanylphenyl)piperazin-1-yl]-N-(pyridin-4-ylmethyl)hexanamide
PubChem CID25107651
Molecular FormulaC23H32N4OS
Molecular Weight412.60 g/mol
Exact Mass412.23
IUPAC Name6-[4-(2-methylsulfanylphenyl)piperazin-1-yl]-N-(pyridin-4-ylmethyl)hexanamide
SMILESCSc1ccccc1N1CCN(CCCCCC(=O)NCc2ccncc2)CC1
InChIInChI=1S/C23H32N4OS/c1-29-22-8-5-4-7-21(22)27-17-15-26(16-18-27)14-6-2-3-9-23(28)25-19-20-10-12-24-13-11-20/h4-5,7-8,10-13H,2-3,6,9,14-19H2,1H3,(H,25,28)
InChIKeyRNTITYGCQNKQBU-UHFFFAOYSA-N
XLogP3.80
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.60
LogP ≤ 53.80
H-Bond Donors ≤ 51
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 6-[4-(2-methylsulfanylphenyl)piperazin-1-yl]-N-(pyridin-4-ylmethyl)hexanamide?
The IUPAC name of 6-[4-(2-methylsulfanylphenyl)piperazin-1-yl]-N-(pyridin-4-ylmethyl)hexanamide (CID 25107651) is 6-[4-(2-methylsulfanylphenyl)piperazin-1-yl]-N-(pyridin-4-ylmethyl)hexanamide.
What is the SMILES notation for 6-[4-(2-methylsulfanylphenyl)piperazin-1-yl]-N-(pyridin-4-ylmethyl)hexanamide?
The canonical SMILES for 6-[4-(2-methylsulfanylphenyl)piperazin-1-yl]-N-(pyridin-4-ylmethyl)hexanamide is CSc1ccccc1N1CCN(CCCCCC(=O)NCc2ccncc2)CC1.
What is the InChIKey of 6-[4-(2-methylsulfanylphenyl)piperazin-1-yl]-N-(pyridin-4-ylmethyl)hexanamide?
The InChIKey is RNTITYGCQNKQBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4OS/c1-29-22-8-5-4-7-21(22)27-17-15-26(16-18-27)14-6-2-3-9-23(28)25-19-20-10-12-24-13-11-20/h4-5,7-8,10-13H,2-3,6,9,14-19H2,1H3,(H,25,28).
What are the key properties of 6-[4-(2-methylsulfanylphenyl)piperazin-1-yl]-N-(pyridin-4-ylmethyl)hexanamide?
6-[4-(2-methylsulfanylphenyl)piperazin-1-yl]-N-(pyridin-4-ylmethyl)hexanamide has a molecular weight of 412.60 g/mol, XLogP of 3.80, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(2-methylsulfanylphenyl)piperazin-1-yl]-N-(pyridin-4-ylmethyl)hexanamide is sourced from PubChem (CID 25107651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).