N-(1-benzylpiperidin-4-yl)-3-(4-chlorophenyl)sulfanyl-3-methylbutanamide

C23H29ClN2OS — CID 2814922

IUPACN-(1-benzylpiperidin-4-yl)-3-(4-chlorophenyl)sulfanyl-3-methylbutanamide
SMILESCC(C)(CC(=O)NC1CCN(Cc2ccccc2)CC1)Sc1ccc(Cl)cc1
InChIInChI=1S/C23H29ClN2OS/c1-23(2,28-21-10-8-19(24)9-11-21)16-22(27)25-20-12-14-26(15-13-20)17-18-6-4-3-5-7-18/h3-11,20H,12-17H2,1-2H3,(H,25,27)
InChIKeyXLTXTGHQOQMSHX-UHFFFAOYSA-N
MW417.02 g/mol
LogP5.38
Rot. Bonds7

About N-(1-benzylpiperidin-4-yl)-3-(4-chlorophenyl)sulfanyl-3-methylbutanamide

N-(1-benzylpiperidin-4-yl)-3-(4-chlorophenyl)sulfanyl-3-methylbutanamide (PubChem CID 2814922) has the molecular formula C23H29ClN2OS and a molecular weight of 417.02 g/mol. Its IUPAC name is N-(1-benzylpiperidin-4-yl)-3-(4-chlorophenyl)sulfanyl-3-methylbutanamide.

Molecular Properties

Compound NameN-(1-benzylpiperidin-4-yl)-3-(4-chlorophenyl)sulfanyl-3-methylbutanamide
PubChem CID2814922
Molecular FormulaC23H29ClN2OS
Molecular Weight417.02 g/mol
Exact Mass416.17
IUPAC NameN-(1-benzylpiperidin-4-yl)-3-(4-chlorophenyl)sulfanyl-3-methylbutanamide
SMILESCC(C)(CC(=O)NC1CCN(Cc2ccccc2)CC1)Sc1ccc(Cl)cc1
InChIInChI=1S/C23H29ClN2OS/c1-23(2,28-21-10-8-19(24)9-11-21)16-22(27)25-20-12-14-26(15-13-20)17-18-6-4-3-5-7-18/h3-11,20H,12-17H2,1-2H3,(H,25,27)
InChIKeyXLTXTGHQOQMSHX-UHFFFAOYSA-N
XLogP5.38
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.02
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(1-benzylpiperidin-4-yl)-2-methoxyacetamide
CID 836236
N-(1-benzylpiperidin-4-yl)-2-(2-methylphenyl)sulfanylacetamide
CID 26691346
N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-(4-hydroxyphenyl)acetamide
CID 78822391
N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-(2-methoxyphenyl)acetamide
CID 18121021
N-[4-[(1-benzylpiperidin-4-yl)amino]-4-oxobutyl]-4-chlorobenzamide
CID 27673315
4-amino-N-(1-benzylpiperidin-4-yl)butanamide;dihydrochloride
CID 119827625
N-(1-benzylpiperidin-4-yl)-2-(3-methylphenyl)acetamide
CID 6465155
N'-(1-benzylpiperidin-4-yl)butanediamide
CID 151114474
N-(1-benzylpiperidin-4-yl)-2-cyanoacetamide
CID 22689014
N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-4-phenoxybutanamide
CID 24504189
N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-phenylmethoxypropanamide
CID 46429379
N-(1-acetylpiperidin-4-yl)-2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]acetamide
CID 55446686

Frequently Asked Questions

What is the IUPAC name of N-(1-benzylpiperidin-4-yl)-3-(4-chlorophenyl)sulfanyl-3-methylbutanamide?
The IUPAC name of N-(1-benzylpiperidin-4-yl)-3-(4-chlorophenyl)sulfanyl-3-methylbutanamide (CID 2814922) is N-(1-benzylpiperidin-4-yl)-3-(4-chlorophenyl)sulfanyl-3-methylbutanamide.
What is the SMILES notation for N-(1-benzylpiperidin-4-yl)-3-(4-chlorophenyl)sulfanyl-3-methylbutanamide?
The canonical SMILES for N-(1-benzylpiperidin-4-yl)-3-(4-chlorophenyl)sulfanyl-3-methylbutanamide is CC(C)(CC(=O)NC1CCN(Cc2ccccc2)CC1)Sc1ccc(Cl)cc1.
What is the InChIKey of N-(1-benzylpiperidin-4-yl)-3-(4-chlorophenyl)sulfanyl-3-methylbutanamide?
The InChIKey is XLTXTGHQOQMSHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClN2OS/c1-23(2,28-21-10-8-19(24)9-11-21)16-22(27)25-20-12-14-26(15-13-20)17-18-6-4-3-5-7-18/h3-11,20H,12-17H2,1-2H3,(H,25,27).
What are the key properties of N-(1-benzylpiperidin-4-yl)-3-(4-chlorophenyl)sulfanyl-3-methylbutanamide?
N-(1-benzylpiperidin-4-yl)-3-(4-chlorophenyl)sulfanyl-3-methylbutanamide has a molecular weight of 417.02 g/mol, XLogP of 5.38, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzylpiperidin-4-yl)-3-(4-chlorophenyl)sulfanyl-3-methylbutanamide is sourced from PubChem (CID 2814922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).