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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Related Compounds

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CID 7076549
Ac-Phe-Phe-NH2
CID 11100291
4-methyl-N-[(2S)-1-oxo-1-[[(2S)-1-oxo-4-phenylbutan-2-yl]amino]-3-phenylpropan-2-yl]piperazine-1-carboxamide
CID 88076400
(2R)-N-[(2R)-6-amino-1-[4-(methylcarbamoylamino)piperidin-1-yl]-1-oxohexan-2-yl]-4-methyl-2-[[(2R)-3-phenyl-2-[[2-[[(2R)-2-phenylpropyl]amino]acetyl]amino]propanoyl]amino]pentanamide
CID 132225744
N-{3-methyl-1-oxo-1-[(2-phenylethyl)amino]butan-2-yl}cyclohexanecarboxamide
CID 16003386
azumamide A
CID 16095102
3-Benzyl-3,6-dihydropyrazine-2,5-diol
CID 138409
(3R)-4-[(3R)-3-amino-4-(2,5-difluorophenyl)butanoyl]-3-methylpiperazin-2-one
CID 23646443
N-[(2S)-1-[3-[4-(3-aminopropylamino)butylamino]propylamino]-1-oxo-3-phenylpropan-2-yl]butanamide
CID 11400044
H-Dap(1)-Ala-Phe-Leu-Leu-(1)
CID 155557036

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).