1-[(3-ethoxyphenyl)methyl]-N-[2-(furan-2-ylmethylsulfanyl)ethyl]piperidine-4-carboxamide

C22H30N2O3S — CID 43922720

IUPAC1-[(3-ethoxyphenyl)methyl]-N-[2-(furan-2-ylmethylsulfanyl)ethyl]piperidine-4-carboxamide
SMILESCCOc1cccc(CN2CCC(C(=O)NCCSCc3ccco3)CC2)c1
InChIInChI=1S/C22H30N2O3S/c1-2-26-20-6-3-5-18(15-20)16-24-11-8-19(9-12-24)22(25)23-10-14-28-17-21-7-4-13-27-21/h3-7,13,15,19H,2,8-12,14,16-17H2,1H3,(H,23,25)
InChIKeyMTABAUGPYPJVPI-UHFFFAOYSA-N
MW402.56 g/mol
LogP3.94
Rot. Bonds10

About 1-[(3-ethoxyphenyl)methyl]-N-[2-(furan-2-ylmethylsulfanyl)ethyl]piperidine-4-carboxamide

1-[(3-ethoxyphenyl)methyl]-N-[2-(furan-2-ylmethylsulfanyl)ethyl]piperidine-4-carboxamide (PubChem CID 43922720) has the molecular formula C22H30N2O3S and a molecular weight of 402.56 g/mol. Its IUPAC name is 1-[(3-ethoxyphenyl)methyl]-N-[2-(furan-2-ylmethylsulfanyl)ethyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[(3-ethoxyphenyl)methyl]-N-[2-(furan-2-ylmethylsulfanyl)ethyl]piperidine-4-carboxamide
PubChem CID43922720
Molecular FormulaC22H30N2O3S
Molecular Weight402.56 g/mol
Exact Mass402.20
IUPAC Name1-[(3-ethoxyphenyl)methyl]-N-[2-(furan-2-ylmethylsulfanyl)ethyl]piperidine-4-carboxamide
SMILESCCOc1cccc(CN2CCC(C(=O)NCCSCc3ccco3)CC2)c1
InChIInChI=1S/C22H30N2O3S/c1-2-26-20-6-3-5-18(15-20)16-24-11-8-19(9-12-24)22(25)23-10-14-28-17-21-7-4-13-27-21/h3-7,13,15,19H,2,8-12,14,16-17H2,1H3,(H,23,25)
InChIKeyMTABAUGPYPJVPI-UHFFFAOYSA-N
XLogP3.94
TPSA54.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.56
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(furan-2-ylmethylsulfanyl)ethyl]-1-[(4-methylphenyl)methyl]piperidine-4-carboxamide
CID 45006705
1-[(3-ethoxyphenyl)methyl]-N-(3-ethoxypropyl)piperidine-4-carboxamide
CID 43923975
1-[(3-methylphenyl)methyl]-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]piperidine-4-carboxamide
CID 45009188
N-butyl-1-[(3-phenylmethoxyphenyl)methyl]piperidine-4-carboxamide
CID 51361887
1-benzoyl-N-[2-(furan-2-ylmethylsulfanyl)ethyl]piperidine-4-carboxamide
CID 3437366
1-[(3-methoxyphenyl)methyl]-N-(2-phenylsulfanylethyl)piperidine-4-carboxamide
CID 43920642
1-[(3-methoxyphenyl)methyl]-N-(2-phenylethyl)piperidine-4-carboxamide
CID 1343442
N-[[3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]methyl]-1-[(3-ethoxyphenyl)methyl]piperidine-4-carboxamide
CID 43917863
N-(1,3-benzodioxol-5-ylmethyl)-1-[(3-ethoxyphenyl)methyl]piperidine-4-carboxamide
CID 43924546
N-[2-(diethylamino)ethyl]-1-[(3-phenylmethoxyphenyl)methyl]piperidine-4-carboxamide
CID 3995388
1-[(3-chlorophenyl)methyl]-N-(furan-2-ylmethyl)piperidine-4-carboxamide
CID 25249201
N-(3,5-dimethylphenyl)-1-[(3-ethoxyphenyl)methyl]piperidine-4-carboxamide
CID 43919237

Frequently Asked Questions

What is the IUPAC name of 1-[(3-ethoxyphenyl)methyl]-N-[2-(furan-2-ylmethylsulfanyl)ethyl]piperidine-4-carboxamide?
The IUPAC name of 1-[(3-ethoxyphenyl)methyl]-N-[2-(furan-2-ylmethylsulfanyl)ethyl]piperidine-4-carboxamide (CID 43922720) is 1-[(3-ethoxyphenyl)methyl]-N-[2-(furan-2-ylmethylsulfanyl)ethyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[(3-ethoxyphenyl)methyl]-N-[2-(furan-2-ylmethylsulfanyl)ethyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[(3-ethoxyphenyl)methyl]-N-[2-(furan-2-ylmethylsulfanyl)ethyl]piperidine-4-carboxamide is CCOc1cccc(CN2CCC(C(=O)NCCSCc3ccco3)CC2)c1.
What is the InChIKey of 1-[(3-ethoxyphenyl)methyl]-N-[2-(furan-2-ylmethylsulfanyl)ethyl]piperidine-4-carboxamide?
The InChIKey is MTABAUGPYPJVPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O3S/c1-2-26-20-6-3-5-18(15-20)16-24-11-8-19(9-12-24)22(25)23-10-14-28-17-21-7-4-13-27-21/h3-7,13,15,19H,2,8-12,14,16-17H2,1H3,(H,23,25).
What are the key properties of 1-[(3-ethoxyphenyl)methyl]-N-[2-(furan-2-ylmethylsulfanyl)ethyl]piperidine-4-carboxamide?
1-[(3-ethoxyphenyl)methyl]-N-[2-(furan-2-ylmethylsulfanyl)ethyl]piperidine-4-carboxamide has a molecular weight of 402.56 g/mol, XLogP of 3.94, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-ethoxyphenyl)methyl]-N-[2-(furan-2-ylmethylsulfanyl)ethyl]piperidine-4-carboxamide is sourced from PubChem (CID 43922720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).