N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-1-(3-phenylpropanoyl)piperidine-4-carboxamide

C25H32N2O2S — CID 55633459

IUPACN-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-1-(3-phenylpropanoyl)piperidine-4-carboxamide
SMILESCc1ccc(CSCCNC(=O)C2CCN(C(=O)CCc3ccccc3)CC2)cc1
InChIInChI=1S/C25H32N2O2S/c1-20-7-9-22(10-8-20)19-30-18-15-26-25(29)23-13-16-27(17-14-23)24(28)12-11-21-5-3-2-4-6-21/h2-10,23H,11-19H2,1H3,(H,26,29)
InChIKeyZEMRVYWIQVHKKW-UHFFFAOYSA-N
MW424.61 g/mol
LogP4.22
Rot. Bonds9

About N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-1-(3-phenylpropanoyl)piperidine-4-carboxamide

N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-1-(3-phenylpropanoyl)piperidine-4-carboxamide (PubChem CID 55633459) has the molecular formula C25H32N2O2S and a molecular weight of 424.61 g/mol. Its IUPAC name is N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-1-(3-phenylpropanoyl)piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-1-(3-phenylpropanoyl)piperidine-4-carboxamide
PubChem CID55633459
Molecular FormulaC25H32N2O2S
Molecular Weight424.61 g/mol
Exact Mass424.22
IUPAC NameN-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-1-(3-phenylpropanoyl)piperidine-4-carboxamide
SMILESCc1ccc(CSCCNC(=O)C2CCN(C(=O)CCc3ccccc3)CC2)cc1
InChIInChI=1S/C25H32N2O2S/c1-20-7-9-22(10-8-20)19-30-18-15-26-25(29)23-13-16-27(17-14-23)24(28)12-11-21-5-3-2-4-6-21/h2-10,23H,11-19H2,1H3,(H,26,29)
InChIKeyZEMRVYWIQVHKKW-UHFFFAOYSA-N
XLogP4.22
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.61
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[[1-(3-phenylpropanoyl)piperidine-4-carbonyl]amino]ethylsulfanyl]acetic acid
CID 119242488
N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]cyclopropanecarboxamide
CID 78804949
3-[[1-(3-phenylpropanoyl)piperidine-4-carbonyl]amino]propanoic acid
CID 119177469
1-[(3-methylphenyl)methyl]-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]piperidine-4-carboxamide
CID 45009188
1-[(2,6-dichlorophenyl)methyl]-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]piperidine-4-carboxamide
CID 43920798
1-(3-phenylpropanoyl)-N-(2-piperazin-1-ylethyl)piperidine-4-carboxamide
CID 119444991
1-(3-phenylpropanoyl)piperidine-4-carbohydrazide
CID 54794050
1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]piperidine-4-carboxamide
CID 27708214
N-(3-methylphenyl)-1-(3-phenylpropanoyl)piperidine-4-carboxamide
CID 113006134
N-[2-(methylamino)propyl]-1-(3-phenylpropanoyl)piperidine-4-carboxamide;hydrochloride
CID 120832856
ethyl N-[[1-(3-phenylpropanoyl)piperidine-4-carbonyl]amino]carbamate
CID 46411072
N-[4-methyl-5-[(4-methylphenyl)methyl]-1,3-thiazol-2-yl]-1-(3-phenylpropanoyl)piperidine-4-carboxamide
CID 55896068

Frequently Asked Questions

What is the IUPAC name of N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-1-(3-phenylpropanoyl)piperidine-4-carboxamide?
The IUPAC name of N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-1-(3-phenylpropanoyl)piperidine-4-carboxamide (CID 55633459) is N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-1-(3-phenylpropanoyl)piperidine-4-carboxamide.
What is the SMILES notation for N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-1-(3-phenylpropanoyl)piperidine-4-carboxamide?
The canonical SMILES for N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-1-(3-phenylpropanoyl)piperidine-4-carboxamide is Cc1ccc(CSCCNC(=O)C2CCN(C(=O)CCc3ccccc3)CC2)cc1.
What is the InChIKey of N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-1-(3-phenylpropanoyl)piperidine-4-carboxamide?
The InChIKey is ZEMRVYWIQVHKKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O2S/c1-20-7-9-22(10-8-20)19-30-18-15-26-25(29)23-13-16-27(17-14-23)24(28)12-11-21-5-3-2-4-6-21/h2-10,23H,11-19H2,1H3,(H,26,29).
What are the key properties of N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-1-(3-phenylpropanoyl)piperidine-4-carboxamide?
N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-1-(3-phenylpropanoyl)piperidine-4-carboxamide has a molecular weight of 424.61 g/mol, XLogP of 4.22, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-1-(3-phenylpropanoyl)piperidine-4-carboxamide is sourced from PubChem (CID 55633459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).