4-methylsulfanyl-N-[[3-[1-(3-methylsulfanylpropyl)piperidin-4-yl]phenyl]methyl]benzamide

C24H32N2OS2 — CID 23108845

IUPAC4-methylsulfanyl-N-[[3-[1-(3-methylsulfanylpropyl)piperidin-4-yl]phenyl]methyl]benzamide
SMILESCSCCCN1CCC(c2cccc(CNC(=O)c3ccc(SC)cc3)c2)CC1
InChIInChI=1S/C24H32N2OS2/c1-28-16-4-13-26-14-11-20(12-15-26)22-6-3-5-19(17-22)18-25-24(27)21-7-9-23(29-2)10-8-21/h3,5-10,17,20H,4,11-16,18H2,1-2H3,(H,25,27)
InChIKeyBSIUKQDHKXKTEV-UHFFFAOYSA-N
MW428.67 g/mol
LogP5.27
Rot. Bonds9

About 4-methylsulfanyl-N-[[3-[1-(3-methylsulfanylpropyl)piperidin-4-yl]phenyl]methyl]benzamide

4-methylsulfanyl-N-[[3-[1-(3-methylsulfanylpropyl)piperidin-4-yl]phenyl]methyl]benzamide (PubChem CID 23108845) has the molecular formula C24H32N2OS2 and a molecular weight of 428.67 g/mol. Its IUPAC name is 4-methylsulfanyl-N-[[3-[1-(3-methylsulfanylpropyl)piperidin-4-yl]phenyl]methyl]benzamide.

Molecular Properties

Compound Name4-methylsulfanyl-N-[[3-[1-(3-methylsulfanylpropyl)piperidin-4-yl]phenyl]methyl]benzamide
PubChem CID23108845
Molecular FormulaC24H32N2OS2
Molecular Weight428.67 g/mol
Exact Mass428.20
IUPAC Name4-methylsulfanyl-N-[[3-[1-(3-methylsulfanylpropyl)piperidin-4-yl]phenyl]methyl]benzamide
SMILESCSCCCN1CCC(c2cccc(CNC(=O)c3ccc(SC)cc3)c2)CC1
InChIInChI=1S/C24H32N2OS2/c1-28-16-4-13-26-14-11-20(12-15-26)22-6-3-5-19(17-22)18-25-24(27)21-7-9-23(29-2)10-8-21/h3,5-10,17,20H,4,11-16,18H2,1-2H3,(H,25,27)
InChIKeyBSIUKQDHKXKTEV-UHFFFAOYSA-N
XLogP5.27
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.67
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[[3-[1-[(4-methylphenyl)methyl]piperidin-4-yl]phenyl]methyl]-4-methylsulfanylbenzamide
CID 23108747
N-[[3-[1-[(2,4-dimethoxyphenyl)methyl]piperidin-4-yl]phenyl]methyl]-4-methylsulfanylbenzamide
CID 23108698
4-fluoro-N-[[3-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]phenyl]methyl]benzamide
CID 23108835
4-chloro-N-[[3-[1-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]phenyl]methyl]benzamide
CID 23108731
(3S)-N-methyl-3-[3-[(4-methylsulfanylphenyl)methylcarbamoyl]phenyl]piperidine-1-carboxamide
CID 92872985
N-[[4-[1-[(2,4-dimethoxyphenyl)methyl]piperidin-4-yl]phenyl]methyl]-4-methylsulfanylbenzamide
CID 23108917
(3R)-3-[3-[(4-methylsulfanylphenyl)methylcarbamoyl]phenyl]-N-propan-2-ylpiperidine-1-carboxamide
CID 92872954
N-[(3-cyclopropylphenyl)methyl]-4-methylsulfanylaniline
CID 79979176
N-[(3-cyclopropylphenyl)methyl]-3-methylsulfanylpropan-1-amine
CID 79983696
N-[[(5S,6S)-5-hydroxy-6-[2-(4-phenylpiperidin-1-yl)ethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]methyl]benzamide
CID 54235925
1-[[3-[(4-methylsulfanylbenzoyl)amino]phenyl]methyl]piperidine-4-carboxamide
CID 78901666
4-amino-N-[[3-[3-[1-(4-aminobenzoyl)piperidin-4-yl]phenyl]phenyl]methyl]benzamide
CID 143431944

Frequently Asked Questions

What is the IUPAC name of 4-methylsulfanyl-N-[[3-[1-(3-methylsulfanylpropyl)piperidin-4-yl]phenyl]methyl]benzamide?
The IUPAC name of 4-methylsulfanyl-N-[[3-[1-(3-methylsulfanylpropyl)piperidin-4-yl]phenyl]methyl]benzamide (CID 23108845) is 4-methylsulfanyl-N-[[3-[1-(3-methylsulfanylpropyl)piperidin-4-yl]phenyl]methyl]benzamide.
What is the SMILES notation for 4-methylsulfanyl-N-[[3-[1-(3-methylsulfanylpropyl)piperidin-4-yl]phenyl]methyl]benzamide?
The canonical SMILES for 4-methylsulfanyl-N-[[3-[1-(3-methylsulfanylpropyl)piperidin-4-yl]phenyl]methyl]benzamide is CSCCCN1CCC(c2cccc(CNC(=O)c3ccc(SC)cc3)c2)CC1.
What is the InChIKey of 4-methylsulfanyl-N-[[3-[1-(3-methylsulfanylpropyl)piperidin-4-yl]phenyl]methyl]benzamide?
The InChIKey is BSIUKQDHKXKTEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N2OS2/c1-28-16-4-13-26-14-11-20(12-15-26)22-6-3-5-19(17-22)18-25-24(27)21-7-9-23(29-2)10-8-21/h3,5-10,17,20H,4,11-16,18H2,1-2H3,(H,25,27).
What are the key properties of 4-methylsulfanyl-N-[[3-[1-(3-methylsulfanylpropyl)piperidin-4-yl]phenyl]methyl]benzamide?
4-methylsulfanyl-N-[[3-[1-(3-methylsulfanylpropyl)piperidin-4-yl]phenyl]methyl]benzamide has a molecular weight of 428.67 g/mol, XLogP of 5.27, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfanyl-N-[[3-[1-(3-methylsulfanylpropyl)piperidin-4-yl]phenyl]methyl]benzamide is sourced from PubChem (CID 23108845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).