1-(furan-2-carbonyl)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]piperidine-2-carboxamide

C21H26N2O3S — CID 55974900

IUPAC1-(furan-2-carbonyl)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]piperidine-2-carboxamide
SMILESCc1ccc(CSCCNC(=O)C2CCCCN2C(=O)c2ccco2)cc1
InChIInChI=1S/C21H26N2O3S/c1-16-7-9-17(10-8-16)15-27-14-11-22-20(24)18-5-2-3-12-23(18)21(25)19-6-4-13-26-19/h4,6-10,13,18H,2-3,5,11-12,14-15H2,1H3,(H,22,24)
InChIKeyBOPGZPWCYFLIOL-UHFFFAOYSA-N
MW386.52 g/mol
LogP3.63
Rot. Bonds7

About 1-(furan-2-carbonyl)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]piperidine-2-carboxamide

1-(furan-2-carbonyl)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]piperidine-2-carboxamide (PubChem CID 55974900) has the molecular formula C21H26N2O3S and a molecular weight of 386.52 g/mol. Its IUPAC name is 1-(furan-2-carbonyl)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]piperidine-2-carboxamide.

Molecular Properties

Compound Name1-(furan-2-carbonyl)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]piperidine-2-carboxamide
PubChem CID55974900
Molecular FormulaC21H26N2O3S
Molecular Weight386.52 g/mol
Exact Mass386.17
IUPAC Name1-(furan-2-carbonyl)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]piperidine-2-carboxamide
SMILESCc1ccc(CSCCNC(=O)C2CCCCN2C(=O)c2ccco2)cc1
InChIInChI=1S/C21H26N2O3S/c1-16-7-9-17(10-8-16)15-27-14-11-22-20(24)18-5-2-3-12-23(18)21(25)19-6-4-13-26-19/h4,6-10,13,18H,2-3,5,11-12,14-15H2,1H3,(H,22,24)
InChIKeyBOPGZPWCYFLIOL-UHFFFAOYSA-N
XLogP3.63
TPSA62.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.52
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[[1-(furan-2-carbonyl)piperidine-2-carbonyl]amino]butanoic acid
CID 119170892
(2S)-1-(furan-2-carbonyl)-N-(3-phenylprop-2-ynyl)piperidine-2-carboxamide
CID 94816747
1-(furan-2-carbonyl)-N-(3-phenylprop-2-ynyl)piperidine-2-carboxamide
CID 51089877
1-(furan-2-carbonyl)-N-[[4-(3-methylphenyl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 86974225
N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]cyclopropanecarboxamide
CID 78804949
N-[[4-(ethylcarbamoyl)phenyl]methyl]-1-(furan-2-carbonyl)piperidine-2-carboxamide
CID 136578492
(2R)-N-(2-benzamidoethyl)-1-(furan-2-carbonyl)pyrrolidine-2-carboxamide
CID 42879455
tert-butyl (2R)-2-(2-benzylsulfanylethylcarbamoyl)pyrrolidine-1-carboxylate
CID 39964873
1-(furan-2-carbonyl)-N-(3-phenothiazin-10-ylpropyl)piperidine-2-carboxamide
CID 55966453
1-(furan-2-carbonyl)-N-[4-(4-methylphenoxy)phenyl]pyrrolidine-2-carboxamide
CID 24658906
benzyl 2-[[1-(furan-2-carbonyl)piperidine-2-carbonyl]amino]acetate
CID 60552080
N-[2-(furan-2-ylmethylsulfanyl)ethyl]-1-[(4-methylphenyl)methyl]piperidine-4-carboxamide
CID 45006705

Frequently Asked Questions

What is the IUPAC name of 1-(furan-2-carbonyl)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]piperidine-2-carboxamide?
The IUPAC name of 1-(furan-2-carbonyl)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]piperidine-2-carboxamide (CID 55974900) is 1-(furan-2-carbonyl)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]piperidine-2-carboxamide.
What is the SMILES notation for 1-(furan-2-carbonyl)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]piperidine-2-carboxamide?
The canonical SMILES for 1-(furan-2-carbonyl)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]piperidine-2-carboxamide is Cc1ccc(CSCCNC(=O)C2CCCCN2C(=O)c2ccco2)cc1.
What is the InChIKey of 1-(furan-2-carbonyl)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]piperidine-2-carboxamide?
The InChIKey is BOPGZPWCYFLIOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O3S/c1-16-7-9-17(10-8-16)15-27-14-11-22-20(24)18-5-2-3-12-23(18)21(25)19-6-4-13-26-19/h4,6-10,13,18H,2-3,5,11-12,14-15H2,1H3,(H,22,24).
What are the key properties of 1-(furan-2-carbonyl)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]piperidine-2-carboxamide?
1-(furan-2-carbonyl)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]piperidine-2-carboxamide has a molecular weight of 386.52 g/mol, XLogP of 3.63, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(furan-2-carbonyl)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]piperidine-2-carboxamide is sourced from PubChem (CID 55974900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).