N-[1-(2-methoxyethylcarbamothioyl)piperidin-4-yl]furan-2-carboxamide

C14H21N3O3S — CID 3218548

IUPACN-[1-(2-methoxyethylcarbamothioyl)piperidin-4-yl]furan-2-carboxamide
SMILESCOCCNC(=S)N1CCC(NC(=O)c2ccco2)CC1
InChIInChI=1S/C14H21N3O3S/c1-19-10-6-15-14(21)17-7-4-11(5-8-17)16-13(18)12-3-2-9-20-12/h2-3,9,11H,4-8,10H2,1H3,(H,15,21)(H,16,18)
InChIKeyHYPKCVYXMHBDQD-UHFFFAOYSA-N
MW311.41 g/mol
LogP0.99
Rot. Bonds5

About N-[1-(2-methoxyethylcarbamothioyl)piperidin-4-yl]furan-2-carboxamide

N-[1-(2-methoxyethylcarbamothioyl)piperidin-4-yl]furan-2-carboxamide (PubChem CID 3218548) has the molecular formula C14H21N3O3S and a molecular weight of 311.41 g/mol. Its IUPAC name is N-[1-(2-methoxyethylcarbamothioyl)piperidin-4-yl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[1-(2-methoxyethylcarbamothioyl)piperidin-4-yl]furan-2-carboxamide
PubChem CID3218548
Molecular FormulaC14H21N3O3S
Molecular Weight311.41 g/mol
Exact Mass311.13
IUPAC NameN-[1-(2-methoxyethylcarbamothioyl)piperidin-4-yl]furan-2-carboxamide
SMILESCOCCNC(=S)N1CCC(NC(=O)c2ccco2)CC1
InChIInChI=1S/C14H21N3O3S/c1-19-10-6-15-14(21)17-7-4-11(5-8-17)16-13(18)12-3-2-9-20-12/h2-3,9,11H,4-8,10H2,1H3,(H,15,21)(H,16,18)
InChIKeyHYPKCVYXMHBDQD-UHFFFAOYSA-N
XLogP0.99
TPSA66.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-(2-methoxyethylcarbamothioyl)piperidin-4-yl]furan-2-carboxamide?
The IUPAC name of N-[1-(2-methoxyethylcarbamothioyl)piperidin-4-yl]furan-2-carboxamide (CID 3218548) is N-[1-(2-methoxyethylcarbamothioyl)piperidin-4-yl]furan-2-carboxamide.
What is the SMILES notation for N-[1-(2-methoxyethylcarbamothioyl)piperidin-4-yl]furan-2-carboxamide?
The canonical SMILES for N-[1-(2-methoxyethylcarbamothioyl)piperidin-4-yl]furan-2-carboxamide is COCCNC(=S)N1CCC(NC(=O)c2ccco2)CC1.
What is the InChIKey of N-[1-(2-methoxyethylcarbamothioyl)piperidin-4-yl]furan-2-carboxamide?
The InChIKey is HYPKCVYXMHBDQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3S/c1-19-10-6-15-14(21)17-7-4-11(5-8-17)16-13(18)12-3-2-9-20-12/h2-3,9,11H,4-8,10H2,1H3,(H,15,21)(H,16,18).
What are the key properties of N-[1-(2-methoxyethylcarbamothioyl)piperidin-4-yl]furan-2-carboxamide?
N-[1-(2-methoxyethylcarbamothioyl)piperidin-4-yl]furan-2-carboxamide has a molecular weight of 311.41 g/mol, XLogP of 0.99, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-methoxyethylcarbamothioyl)piperidin-4-yl]furan-2-carboxamide is sourced from PubChem (CID 3218548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).