6-chloro-N-[1-[[3-(4-methylsulfanylphenyl)phenyl]methyl]piperidin-4-yl]pyridine-3-carboxamide

C25H26ClN3OS — CID 134801884

IUPAC6-chloro-N-[1-[[3-(4-methylsulfanylphenyl)phenyl]methyl]piperidin-4-yl]pyridine-3-carboxamide
SMILESCSc1ccc(-c2cccc(CN3CCC(NC(=O)c4ccc(Cl)nc4)CC3)c2)cc1
InChIInChI=1S/C25H26ClN3OS/c1-31-23-8-5-19(6-9-23)20-4-2-3-18(15-20)17-29-13-11-22(12-14-29)28-25(30)21-7-10-24(26)27-16-21/h2-10,15-16,22H,11-14,17H2,1H3,(H,28,30)
InChIKeyYROYGUFOSHQYLI-UHFFFAOYSA-N
MW452.02 g/mol
LogP5.52
Rot. Bonds6

About 6-chloro-N-[1-[[3-(4-methylsulfanylphenyl)phenyl]methyl]piperidin-4-yl]pyridine-3-carboxamide

6-chloro-N-[1-[[3-(4-methylsulfanylphenyl)phenyl]methyl]piperidin-4-yl]pyridine-3-carboxamide (PubChem CID 134801884) has the molecular formula C25H26ClN3OS and a molecular weight of 452.02 g/mol. Its IUPAC name is 6-chloro-N-[1-[[3-(4-methylsulfanylphenyl)phenyl]methyl]piperidin-4-yl]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-chloro-N-[1-[[3-(4-methylsulfanylphenyl)phenyl]methyl]piperidin-4-yl]pyridine-3-carboxamide
PubChem CID134801884
Molecular FormulaC25H26ClN3OS
Molecular Weight452.02 g/mol
Exact Mass451.15
IUPAC Name6-chloro-N-[1-[[3-(4-methylsulfanylphenyl)phenyl]methyl]piperidin-4-yl]pyridine-3-carboxamide
SMILESCSc1ccc(-c2cccc(CN3CCC(NC(=O)c4ccc(Cl)nc4)CC3)c2)cc1
InChIInChI=1S/C25H26ClN3OS/c1-31-23-8-5-19(6-9-23)20-4-2-3-18(15-20)17-29-13-11-22(12-14-29)28-25(30)21-7-10-24(26)27-16-21/h2-10,15-16,22H,11-14,17H2,1H3,(H,28,30)
InChIKeyYROYGUFOSHQYLI-UHFFFAOYSA-N
XLogP5.52
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.02
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[1-[[3-(4-methylsulfanylphenyl)phenyl]methyl]piperidin-4-yl]pyridine-3-carboxamide?
The IUPAC name of 6-chloro-N-[1-[[3-(4-methylsulfanylphenyl)phenyl]methyl]piperidin-4-yl]pyridine-3-carboxamide (CID 134801884) is 6-chloro-N-[1-[[3-(4-methylsulfanylphenyl)phenyl]methyl]piperidin-4-yl]pyridine-3-carboxamide.
What is the SMILES notation for 6-chloro-N-[1-[[3-(4-methylsulfanylphenyl)phenyl]methyl]piperidin-4-yl]pyridine-3-carboxamide?
The canonical SMILES for 6-chloro-N-[1-[[3-(4-methylsulfanylphenyl)phenyl]methyl]piperidin-4-yl]pyridine-3-carboxamide is CSc1ccc(-c2cccc(CN3CCC(NC(=O)c4ccc(Cl)nc4)CC3)c2)cc1.
What is the InChIKey of 6-chloro-N-[1-[[3-(4-methylsulfanylphenyl)phenyl]methyl]piperidin-4-yl]pyridine-3-carboxamide?
The InChIKey is YROYGUFOSHQYLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN3OS/c1-31-23-8-5-19(6-9-23)20-4-2-3-18(15-20)17-29-13-11-22(12-14-29)28-25(30)21-7-10-24(26)27-16-21/h2-10,15-16,22H,11-14,17H2,1H3,(H,28,30).
What are the key properties of 6-chloro-N-[1-[[3-(4-methylsulfanylphenyl)phenyl]methyl]piperidin-4-yl]pyridine-3-carboxamide?
6-chloro-N-[1-[[3-(4-methylsulfanylphenyl)phenyl]methyl]piperidin-4-yl]pyridine-3-carboxamide has a molecular weight of 452.02 g/mol, XLogP of 5.52, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[1-[[3-(4-methylsulfanylphenyl)phenyl]methyl]piperidin-4-yl]pyridine-3-carboxamide is sourced from PubChem (CID 134801884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).