2-acetamido-N-[1-(methylcarbamothioyl)piperidin-4-yl]-3-phenylpropanamide

C18H26N4O2S — CID 3227015

IUPAC2-acetamido-N-[1-(methylcarbamothioyl)piperidin-4-yl]-3-phenylpropanamide
SMILESCNC(=S)N1CCC(NC(=O)C(Cc2ccccc2)NC(C)=O)CC1
InChIInChI=1S/C18H26N4O2S/c1-13(23)20-16(12-14-6-4-3-5-7-14)17(24)21-15-8-10-22(11-9-15)18(25)19-2/h3-7,15-16H,8-12H2,1-2H3,(H,19,25)(H,20,23)(H,21,24)
InChIKeyPXJLHYBCMUICAL-UHFFFAOYSA-N
MW362.50 g/mol
LogP0.82
Rot. Bonds5

About 2-acetamido-N-[1-(methylcarbamothioyl)piperidin-4-yl]-3-phenylpropanamide

2-acetamido-N-[1-(methylcarbamothioyl)piperidin-4-yl]-3-phenylpropanamide (PubChem CID 3227015) has the molecular formula C18H26N4O2S and a molecular weight of 362.50 g/mol. Its IUPAC name is 2-acetamido-N-[1-(methylcarbamothioyl)piperidin-4-yl]-3-phenylpropanamide.

Molecular Properties

Compound Name2-acetamido-N-[1-(methylcarbamothioyl)piperidin-4-yl]-3-phenylpropanamide
PubChem CID3227015
Molecular FormulaC18H26N4O2S
Molecular Weight362.50 g/mol
Exact Mass362.18
IUPAC Name2-acetamido-N-[1-(methylcarbamothioyl)piperidin-4-yl]-3-phenylpropanamide
SMILESCNC(=S)N1CCC(NC(=O)C(Cc2ccccc2)NC(C)=O)CC1
InChIInChI=1S/C18H26N4O2S/c1-13(23)20-16(12-14-6-4-3-5-7-14)17(24)21-15-8-10-22(11-9-15)18(25)19-2/h3-7,15-16H,8-12H2,1-2H3,(H,19,25)(H,20,23)(H,21,24)
InChIKeyPXJLHYBCMUICAL-UHFFFAOYSA-N
XLogP0.82
TPSA73.47 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.50
LogP ≤ 50.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-acetamido-N-[1-(methylcarbamothioyl)piperidin-4-yl]-3-phenylpropanamide?
The IUPAC name of 2-acetamido-N-[1-(methylcarbamothioyl)piperidin-4-yl]-3-phenylpropanamide (CID 3227015) is 2-acetamido-N-[1-(methylcarbamothioyl)piperidin-4-yl]-3-phenylpropanamide.
What is the SMILES notation for 2-acetamido-N-[1-(methylcarbamothioyl)piperidin-4-yl]-3-phenylpropanamide?
The canonical SMILES for 2-acetamido-N-[1-(methylcarbamothioyl)piperidin-4-yl]-3-phenylpropanamide is CNC(=S)N1CCC(NC(=O)C(Cc2ccccc2)NC(C)=O)CC1.
What is the InChIKey of 2-acetamido-N-[1-(methylcarbamothioyl)piperidin-4-yl]-3-phenylpropanamide?
The InChIKey is PXJLHYBCMUICAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O2S/c1-13(23)20-16(12-14-6-4-3-5-7-14)17(24)21-15-8-10-22(11-9-15)18(25)19-2/h3-7,15-16H,8-12H2,1-2H3,(H,19,25)(H,20,23)(H,21,24).
What are the key properties of 2-acetamido-N-[1-(methylcarbamothioyl)piperidin-4-yl]-3-phenylpropanamide?
2-acetamido-N-[1-(methylcarbamothioyl)piperidin-4-yl]-3-phenylpropanamide has a molecular weight of 362.50 g/mol, XLogP of 0.82, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-N-[1-(methylcarbamothioyl)piperidin-4-yl]-3-phenylpropanamide is sourced from PubChem (CID 3227015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).