N-[(1-benzylpiperidin-4-yl)methyl]-N'-(3-methylsulfanylphenyl)oxamide

C22H27N3O2S — CID 16886848

IUPACN-[(1-benzylpiperidin-4-yl)methyl]-N'-(3-methylsulfanylphenyl)oxamide
SMILESCSc1cccc(NC(=O)C(=O)NCC2CCN(Cc3ccccc3)CC2)c1
InChIInChI=1S/C22H27N3O2S/c1-28-20-9-5-8-19(14-20)24-22(27)21(26)23-15-17-10-12-25(13-11-17)16-18-6-3-2-4-7-18/h2-9,14,17H,10-13,15-16H2,1H3,(H,23,26)(H,24,27)
InChIKeyKZXKDIGSZAVXCP-UHFFFAOYSA-N
MW397.54 g/mol
LogP3.38
Rot. Bonds6

About N-[(1-benzylpiperidin-4-yl)methyl]-N'-(3-methylsulfanylphenyl)oxamide

N-[(1-benzylpiperidin-4-yl)methyl]-N'-(3-methylsulfanylphenyl)oxamide (PubChem CID 16886848) has the molecular formula C22H27N3O2S and a molecular weight of 397.54 g/mol. Its IUPAC name is N-[(1-benzylpiperidin-4-yl)methyl]-N'-(3-methylsulfanylphenyl)oxamide.

Molecular Properties

Compound NameN-[(1-benzylpiperidin-4-yl)methyl]-N'-(3-methylsulfanylphenyl)oxamide
PubChem CID16886848
Molecular FormulaC22H27N3O2S
Molecular Weight397.54 g/mol
Exact Mass397.18
IUPAC NameN-[(1-benzylpiperidin-4-yl)methyl]-N'-(3-methylsulfanylphenyl)oxamide
SMILESCSc1cccc(NC(=O)C(=O)NCC2CCN(Cc3ccccc3)CC2)c1
InChIInChI=1S/C22H27N3O2S/c1-28-20-9-5-8-19(14-20)24-22(27)21(26)23-15-17-10-12-25(13-11-17)16-18-6-3-2-4-7-18/h2-9,14,17H,10-13,15-16H2,1H3,(H,23,26)(H,24,27)
InChIKeyKZXKDIGSZAVXCP-UHFFFAOYSA-N
XLogP3.38
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.54
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]methyl]-3-(3-methylsulfanylphenyl)urea
CID 23609187
N'-(3-methoxyphenyl)-N-[[1-(2-phenylethyl)piperidin-4-yl]methyl]oxamide
CID 16886956
N'-(3,4-dimethylphenyl)-N-[[1-(2-phenylethyl)piperidin-4-yl]methyl]oxamide
CID 16886985
2-amino-N-[[1-[(4-methylsulfanylphenyl)methyl]piperidin-4-yl]methyl]acetamide
CID 18426261
N'-(3-methylsulfanylphenyl)-N-[[(2R)-oxolan-2-yl]methyl]oxamide
CID 41453015
N'-(3-acetamidophenyl)-N-[(1-methylpiperidin-4-yl)methyl]oxamide
CID 16886569
methyl 4-[[2-oxo-2-[[1-(pyridin-4-ylmethyl)piperidin-4-yl]methylamino]acetyl]amino]benzoate
CID 16887131
N-[[1-(dimethylcarbamoyl)piperidin-4-yl]methyl]-N'-phenyloxamide
CID 121020500
1-benzyl-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-3-(3-methylsulfanylphenyl)urea;hydrochloride
CID 67038454
N'-(4-ethylphenyl)-N-[[1-(2-phenylethyl)piperidin-4-yl]methyl]oxamide
CID 16886959
N'-(2,3-dimethylphenyl)-N-[[1-(pyridin-4-ylmethyl)piperidin-4-yl]methyl]oxamide
CID 16887143
N'-(3-chlorophenyl)-N-[(1-propan-2-ylpiperidin-4-yl)methyl]oxamide
CID 16886583

Frequently Asked Questions

What is the IUPAC name of N-[(1-benzylpiperidin-4-yl)methyl]-N'-(3-methylsulfanylphenyl)oxamide?
The IUPAC name of N-[(1-benzylpiperidin-4-yl)methyl]-N'-(3-methylsulfanylphenyl)oxamide (CID 16886848) is N-[(1-benzylpiperidin-4-yl)methyl]-N'-(3-methylsulfanylphenyl)oxamide.
What is the SMILES notation for N-[(1-benzylpiperidin-4-yl)methyl]-N'-(3-methylsulfanylphenyl)oxamide?
The canonical SMILES for N-[(1-benzylpiperidin-4-yl)methyl]-N'-(3-methylsulfanylphenyl)oxamide is CSc1cccc(NC(=O)C(=O)NCC2CCN(Cc3ccccc3)CC2)c1.
What is the InChIKey of N-[(1-benzylpiperidin-4-yl)methyl]-N'-(3-methylsulfanylphenyl)oxamide?
The InChIKey is KZXKDIGSZAVXCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O2S/c1-28-20-9-5-8-19(14-20)24-22(27)21(26)23-15-17-10-12-25(13-11-17)16-18-6-3-2-4-7-18/h2-9,14,17H,10-13,15-16H2,1H3,(H,23,26)(H,24,27).
What are the key properties of N-[(1-benzylpiperidin-4-yl)methyl]-N'-(3-methylsulfanylphenyl)oxamide?
N-[(1-benzylpiperidin-4-yl)methyl]-N'-(3-methylsulfanylphenyl)oxamide has a molecular weight of 397.54 g/mol, XLogP of 3.38, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-benzylpiperidin-4-yl)methyl]-N'-(3-methylsulfanylphenyl)oxamide is sourced from PubChem (CID 16886848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).