5-(benzenesulfinylmethyl)-N-[3-(3-methylpiperidin-1-yl)propyl]furan-2-carboxamide

C21H28N2O3S — CID 20859479

IUPAC5-(benzenesulfinylmethyl)-N-[3-(3-methylpiperidin-1-yl)propyl]furan-2-carboxamide
SMILESCC1CCCN(CCCNC(=O)c2ccc(CS(=O)c3ccccc3)o2)C1
InChIInChI=1S/C21H28N2O3S/c1-17-7-5-13-23(15-17)14-6-12-22-21(24)20-11-10-18(26-20)16-27(25)19-8-3-2-4-9-19/h2-4,8-11,17H,5-7,12-16H2,1H3,(H,22,24)
InChIKeyLRKHJEYGOVZLTN-UHFFFAOYSA-N
MW388.53 g/mol
LogP3.44
Rot. Bonds8

About 5-(benzenesulfinylmethyl)-N-[3-(3-methylpiperidin-1-yl)propyl]furan-2-carboxamide

5-(benzenesulfinylmethyl)-N-[3-(3-methylpiperidin-1-yl)propyl]furan-2-carboxamide (PubChem CID 20859479) has the molecular formula C21H28N2O3S and a molecular weight of 388.53 g/mol. Its IUPAC name is 5-(benzenesulfinylmethyl)-N-[3-(3-methylpiperidin-1-yl)propyl]furan-2-carboxamide.

Molecular Properties

Compound Name5-(benzenesulfinylmethyl)-N-[3-(3-methylpiperidin-1-yl)propyl]furan-2-carboxamide
PubChem CID20859479
Molecular FormulaC21H28N2O3S
Molecular Weight388.53 g/mol
Exact Mass388.18
IUPAC Name5-(benzenesulfinylmethyl)-N-[3-(3-methylpiperidin-1-yl)propyl]furan-2-carboxamide
SMILESCC1CCCN(CCCNC(=O)c2ccc(CS(=O)c3ccccc3)o2)C1
InChIInChI=1S/C21H28N2O3S/c1-17-7-5-13-23(15-17)14-6-12-22-21(24)20-11-10-18(26-20)16-27(25)19-8-3-2-4-9-19/h2-4,8-11,17H,5-7,12-16H2,1H3,(H,22,24)
InChIKeyLRKHJEYGOVZLTN-UHFFFAOYSA-N
XLogP3.44
TPSA62.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.53
LogP ≤ 53.44
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

5-(2-fluorophenyl)-N-[3-[(3S)-3-methylpiperidin-1-yl]propyl]furan-2-carboxamide
CID 51948414
5-[(3-chlorophenyl)methylsulfonylmethyl]-N-[3-(3-methylpiperidin-1-yl)propyl]furan-2-carboxamide
CID 20968740
N-[3-[(3S)-3-methylpiperidin-1-yl]propyl]-5-nitrofuran-2-carboxamide
CID 94119592
5-methyl-N-[2-[(3S)-3-methylpiperidin-1-yl]ethyl]furan-2-carboxamide
CID 94115510
4-[[(3S)-3-methylpiperidin-1-yl]methyl]-N-[3-(4-methylpiperidin-1-yl)propyl]benzamide
CID 92672834
4-[[(3R)-3-methylpiperidin-1-yl]methyl]-N-(3-pyrrolidin-1-ylpropyl)benzamide
CID 94022373
4-[[(3S)-3-methylpiperidin-1-yl]methyl]-N-(3-pyrrolidin-1-ylpropyl)benzamide
CID 94022375
5-(benzenesulfinylmethyl)-N-[2-(4-chlorophenyl)ethyl]furan-2-carboxamide
CID 20859472
N-[3-(3-methylpiperidin-1-yl)propyl]furo[3,2-b]quinoxaline-3-carboxamide
CID 3239334
2-(2-chlorophenyl)-N-[3-[(3S)-3-methylpiperidin-1-yl]propyl]acetamide
CID 94119841
N-[4-(3-methylpiperidin-1-yl)butyl]naphthalene-2-carboxamide
CID 51115800
5-bromo-N-[3-(4-methylpiperidin-1-yl)propyl]furan-2-carboxamide
CID 35416141

Frequently Asked Questions

What is the IUPAC name of 5-(benzenesulfinylmethyl)-N-[3-(3-methylpiperidin-1-yl)propyl]furan-2-carboxamide?
The IUPAC name of 5-(benzenesulfinylmethyl)-N-[3-(3-methylpiperidin-1-yl)propyl]furan-2-carboxamide (CID 20859479) is 5-(benzenesulfinylmethyl)-N-[3-(3-methylpiperidin-1-yl)propyl]furan-2-carboxamide.
What is the SMILES notation for 5-(benzenesulfinylmethyl)-N-[3-(3-methylpiperidin-1-yl)propyl]furan-2-carboxamide?
The canonical SMILES for 5-(benzenesulfinylmethyl)-N-[3-(3-methylpiperidin-1-yl)propyl]furan-2-carboxamide is CC1CCCN(CCCNC(=O)c2ccc(CS(=O)c3ccccc3)o2)C1.
What is the InChIKey of 5-(benzenesulfinylmethyl)-N-[3-(3-methylpiperidin-1-yl)propyl]furan-2-carboxamide?
The InChIKey is LRKHJEYGOVZLTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O3S/c1-17-7-5-13-23(15-17)14-6-12-22-21(24)20-11-10-18(26-20)16-27(25)19-8-3-2-4-9-19/h2-4,8-11,17H,5-7,12-16H2,1H3,(H,22,24).
What are the key properties of 5-(benzenesulfinylmethyl)-N-[3-(3-methylpiperidin-1-yl)propyl]furan-2-carboxamide?
5-(benzenesulfinylmethyl)-N-[3-(3-methylpiperidin-1-yl)propyl]furan-2-carboxamide has a molecular weight of 388.53 g/mol, XLogP of 3.44, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(benzenesulfinylmethyl)-N-[3-(3-methylpiperidin-1-yl)propyl]furan-2-carboxamide is sourced from PubChem (CID 20859479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).