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

C20H33N3O2S — CID 3218550

IUPACN-[1-(2-methoxyethylcarbamothioyl)piperidin-4-yl]adamantane-1-carboxamide
SMILESCOCCNC(=S)N1CCC(NC(=O)C23CC4CC(CC(C4)C2)C3)CC1
InChIInChI=1S/C20H33N3O2S/c1-25-7-4-21-19(26)23-5-2-17(3-6-23)22-18(24)20-11-14-8-15(12-20)10-16(9-14)13-20/h14-17H,2-13H2,1H3,(H,21,26)(H,22,24)
InChIKeyLTJPXWXTBBHQMG-UHFFFAOYSA-N
MW379.57 g/mol
LogP2.30
Rot. Bonds5

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

N-[1-(2-methoxyethylcarbamothioyl)piperidin-4-yl]adamantane-1-carboxamide (PubChem CID 3218550) has the molecular formula C20H33N3O2S and a molecular weight of 379.57 g/mol. Its IUPAC name is N-[1-(2-methoxyethylcarbamothioyl)piperidin-4-yl]adamantane-1-carboxamide.

Molecular Properties

Compound NameN-[1-(2-methoxyethylcarbamothioyl)piperidin-4-yl]adamantane-1-carboxamide
PubChem CID3218550
Molecular FormulaC20H33N3O2S
Molecular Weight379.57 g/mol
Exact Mass379.23
IUPAC NameN-[1-(2-methoxyethylcarbamothioyl)piperidin-4-yl]adamantane-1-carboxamide
SMILESCOCCNC(=S)N1CCC(NC(=O)C23CC4CC(CC(C4)C2)C3)CC1
InChIInChI=1S/C20H33N3O2S/c1-25-7-4-21-19(26)23-5-2-17(3-6-23)22-18(24)20-11-14-8-15(12-20)10-16(9-14)13-20/h14-17H,2-13H2,1H3,(H,21,26)(H,22,24)
InChIKeyLTJPXWXTBBHQMG-UHFFFAOYSA-N
XLogP2.30
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.57
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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]adamantane-1-carboxamide?
The IUPAC name of N-[1-(2-methoxyethylcarbamothioyl)piperidin-4-yl]adamantane-1-carboxamide (CID 3218550) is N-[1-(2-methoxyethylcarbamothioyl)piperidin-4-yl]adamantane-1-carboxamide.
What is the SMILES notation for N-[1-(2-methoxyethylcarbamothioyl)piperidin-4-yl]adamantane-1-carboxamide?
The canonical SMILES for N-[1-(2-methoxyethylcarbamothioyl)piperidin-4-yl]adamantane-1-carboxamide is COCCNC(=S)N1CCC(NC(=O)C23CC4CC(CC(C4)C2)C3)CC1.
What is the InChIKey of N-[1-(2-methoxyethylcarbamothioyl)piperidin-4-yl]adamantane-1-carboxamide?
The InChIKey is LTJPXWXTBBHQMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N3O2S/c1-25-7-4-21-19(26)23-5-2-17(3-6-23)22-18(24)20-11-14-8-15(12-20)10-16(9-14)13-20/h14-17H,2-13H2,1H3,(H,21,26)(H,22,24).
What are the key properties of N-[1-(2-methoxyethylcarbamothioyl)piperidin-4-yl]adamantane-1-carboxamide?
N-[1-(2-methoxyethylcarbamothioyl)piperidin-4-yl]adamantane-1-carboxamide has a molecular weight of 379.57 g/mol, XLogP of 2.30, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-methoxyethylcarbamothioyl)piperidin-4-yl]adamantane-1-carboxamide is sourced from PubChem (CID 3218550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).