N-[[3-[1-[(4-methylphenyl)methyl]piperidin-4-yl]phenyl]methyl]-4-methylsulfanylbenzamide

C28H32N2OS — CID 23108747

IUPACN-[[3-[1-[(4-methylphenyl)methyl]piperidin-4-yl]phenyl]methyl]-4-methylsulfanylbenzamide
SMILESCSc1ccc(C(=O)NCc2cccc(C3CCN(Cc4ccc(C)cc4)CC3)c2)cc1
InChIInChI=1S/C28H32N2OS/c1-21-6-8-22(9-7-21)20-30-16-14-24(15-17-30)26-5-3-4-23(18-26)19-29-28(31)25-10-12-27(32-2)13-11-25/h3-13,18,24H,14-17,19-20H2,1-2H3,(H,29,31)
InChIKeyDLOALVDJRLTXOC-UHFFFAOYSA-N
MW444.64 g/mol
LogP6.03
Rot. Bonds7

About N-[[3-[1-[(4-methylphenyl)methyl]piperidin-4-yl]phenyl]methyl]-4-methylsulfanylbenzamide

N-[[3-[1-[(4-methylphenyl)methyl]piperidin-4-yl]phenyl]methyl]-4-methylsulfanylbenzamide (PubChem CID 23108747) has the molecular formula C28H32N2OS and a molecular weight of 444.64 g/mol. Its IUPAC name is N-[[3-[1-[(4-methylphenyl)methyl]piperidin-4-yl]phenyl]methyl]-4-methylsulfanylbenzamide.

Molecular Properties

Compound NameN-[[3-[1-[(4-methylphenyl)methyl]piperidin-4-yl]phenyl]methyl]-4-methylsulfanylbenzamide
PubChem CID23108747
Molecular FormulaC28H32N2OS
Molecular Weight444.64 g/mol
Exact Mass444.22
IUPAC NameN-[[3-[1-[(4-methylphenyl)methyl]piperidin-4-yl]phenyl]methyl]-4-methylsulfanylbenzamide
SMILESCSc1ccc(C(=O)NCc2cccc(C3CCN(Cc4ccc(C)cc4)CC3)c2)cc1
InChIInChI=1S/C28H32N2OS/c1-21-6-8-22(9-7-21)20-30-16-14-24(15-17-30)26-5-3-4-23(18-26)19-29-28(31)25-10-12-27(32-2)13-11-25/h3-13,18,24H,14-17,19-20H2,1-2H3,(H,29,31)
InChIKeyDLOALVDJRLTXOC-UHFFFAOYSA-N
XLogP6.03
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.64
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-methylsulfanyl-N-[[3-[1-(3-methylsulfanylpropyl)piperidin-4-yl]phenyl]methyl]benzamide
CID 23108845
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
4-[(4-benzylpiperidin-1-yl)methyl]-N-[(3-methylphenyl)methyl]benzamide
CID 46043518
4-(3-methylphenyl)-1-[(4-methylphenyl)methyl]piperidine
CID 143844353
N-[[4-[1-[(2,4-dimethoxyphenyl)methyl]piperidin-4-yl]phenyl]methyl]-4-methylsulfanylbenzamide
CID 23108917
N-[[3-[4-[(4-methylphenyl)methyl]piperazin-1-yl]phenyl]methyl]benzamide
CID 23108907
N-benzyl-4-[(4-methylpiperidin-1-yl)methyl]benzamide
CID 43918767
1-[(4-methylphenyl)methyl]-N-[[3-(piperidin-1-ylmethyl)phenyl]methyl]piperidine-4-carboxamide
CID 43917625
1-[(4-methylphenyl)methyl]-N-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]piperidine-4-carboxamide
CID 43917627
4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-N-[(3-methylphenyl)methyl]benzamide
CID 42858799

Frequently Asked Questions

What is the IUPAC name of N-[[3-[1-[(4-methylphenyl)methyl]piperidin-4-yl]phenyl]methyl]-4-methylsulfanylbenzamide?
The IUPAC name of N-[[3-[1-[(4-methylphenyl)methyl]piperidin-4-yl]phenyl]methyl]-4-methylsulfanylbenzamide (CID 23108747) is N-[[3-[1-[(4-methylphenyl)methyl]piperidin-4-yl]phenyl]methyl]-4-methylsulfanylbenzamide.
What is the SMILES notation for N-[[3-[1-[(4-methylphenyl)methyl]piperidin-4-yl]phenyl]methyl]-4-methylsulfanylbenzamide?
The canonical SMILES for N-[[3-[1-[(4-methylphenyl)methyl]piperidin-4-yl]phenyl]methyl]-4-methylsulfanylbenzamide is CSc1ccc(C(=O)NCc2cccc(C3CCN(Cc4ccc(C)cc4)CC3)c2)cc1.
What is the InChIKey of N-[[3-[1-[(4-methylphenyl)methyl]piperidin-4-yl]phenyl]methyl]-4-methylsulfanylbenzamide?
The InChIKey is DLOALVDJRLTXOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N2OS/c1-21-6-8-22(9-7-21)20-30-16-14-24(15-17-30)26-5-3-4-23(18-26)19-29-28(31)25-10-12-27(32-2)13-11-25/h3-13,18,24H,14-17,19-20H2,1-2H3,(H,29,31).
What are the key properties of N-[[3-[1-[(4-methylphenyl)methyl]piperidin-4-yl]phenyl]methyl]-4-methylsulfanylbenzamide?
N-[[3-[1-[(4-methylphenyl)methyl]piperidin-4-yl]phenyl]methyl]-4-methylsulfanylbenzamide has a molecular weight of 444.64 g/mol, XLogP of 6.03, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[1-[(4-methylphenyl)methyl]piperidin-4-yl]phenyl]methyl]-4-methylsulfanylbenzamide is sourced from PubChem (CID 23108747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).