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

C18H25FN4O2S — CID 3227002

IUPAC2-acetamido-3-(4-fluorophenyl)-N-[1-(methylcarbamothioyl)piperidin-4-yl]propanamide
SMILESCNC(=S)N1CCC(NC(=O)C(Cc2ccc(F)cc2)NC(C)=O)CC1
InChIInChI=1S/C18H25FN4O2S/c1-12(24)21-16(11-13-3-5-14(19)6-4-13)17(25)22-15-7-9-23(10-8-15)18(26)20-2/h3-6,15-16H,7-11H2,1-2H3,(H,20,26)(H,21,24)(H,22,25)
InChIKeyCRKKKIAYSQJPEK-UHFFFAOYSA-N
MW380.49 g/mol
LogP0.96
Rot. Bonds5

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

2-acetamido-3-(4-fluorophenyl)-N-[1-(methylcarbamothioyl)piperidin-4-yl]propanamide (PubChem CID 3227002) has the molecular formula C18H25FN4O2S and a molecular weight of 380.49 g/mol. Its IUPAC name is 2-acetamido-3-(4-fluorophenyl)-N-[1-(methylcarbamothioyl)piperidin-4-yl]propanamide.

Molecular Properties

Compound Name2-acetamido-3-(4-fluorophenyl)-N-[1-(methylcarbamothioyl)piperidin-4-yl]propanamide
PubChem CID3227002
Molecular FormulaC18H25FN4O2S
Molecular Weight380.49 g/mol
Exact Mass380.17
IUPAC Name2-acetamido-3-(4-fluorophenyl)-N-[1-(methylcarbamothioyl)piperidin-4-yl]propanamide
SMILESCNC(=S)N1CCC(NC(=O)C(Cc2ccc(F)cc2)NC(C)=O)CC1
InChIInChI=1S/C18H25FN4O2S/c1-12(24)21-16(11-13-3-5-14(19)6-4-13)17(25)22-15-7-9-23(10-8-15)18(26)20-2/h3-6,15-16H,7-11H2,1-2H3,(H,20,26)(H,21,24)(H,22,25)
InChIKeyCRKKKIAYSQJPEK-UHFFFAOYSA-N
XLogP0.96
TPSA73.47 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 50.96
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

2-acetamido-N-[1-(cyclohexanecarbonyl)piperidin-4-yl]-3-(3,4-difluorophenyl)propanamide
CID 155900097
2-acetamido-3-(4-fluorophenyl)-N-[1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]propanamide
CID 3232497
4-[(2-acetamido-3-phenylpropanoyl)amino]-N-phenylpiperidine-1-carboxamide
CID 6487275
2-acetamido-N-[1-(4-chlorobenzoyl)piperidin-4-yl]-3-(4-propan-2-ylphenyl)propanamide
CID 3227027
4-[[(2S)-2-acetamido-3-(3-fluorophenyl)propanoyl]amino]-N-phenylpiperidine-1-carboxamide
CID 7407157
(2R)-2-acetamido-3-(3-fluorophenyl)-N-[1-(4-methylbenzoyl)piperidin-4-yl]propanamide
CID 7407153
2-acetamido-N-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3-(3,4-dimethoxyphenyl)propanamide
CID 3227061
(2S)-2-acetamido-N-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3-(3,4-dimethoxyphenyl)propanamide
CID 7407179
4-[[2-acetamido-3-(4-methylphenyl)propanoyl]amino]-N-(4-cyanophenyl)piperidine-1-carboxamide
CID 6487295
2-acetamido-3-phenyl-N-[1-(3,4,5-trimethoxybenzoyl)piperidin-4-yl]propanamide
CID 652749
2-acetamido-3-(3,4-dimethoxyphenyl)-N-[1-(3,4,5-trimethoxybenzoyl)piperidin-4-yl]propanamide
CID 3227064
2-acetamido-3-(3,5-dimethoxyphenyl)-N-[1-(4-methylbenzoyl)piperidin-4-yl]propanamide
CID 3227076

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-3-(4-fluorophenyl)-N-[1-(methylcarbamothioyl)piperidin-4-yl]propanamide?
The IUPAC name of 2-acetamido-3-(4-fluorophenyl)-N-[1-(methylcarbamothioyl)piperidin-4-yl]propanamide (CID 3227002) is 2-acetamido-3-(4-fluorophenyl)-N-[1-(methylcarbamothioyl)piperidin-4-yl]propanamide.
What is the SMILES notation for 2-acetamido-3-(4-fluorophenyl)-N-[1-(methylcarbamothioyl)piperidin-4-yl]propanamide?
The canonical SMILES for 2-acetamido-3-(4-fluorophenyl)-N-[1-(methylcarbamothioyl)piperidin-4-yl]propanamide is CNC(=S)N1CCC(NC(=O)C(Cc2ccc(F)cc2)NC(C)=O)CC1.
What is the InChIKey of 2-acetamido-3-(4-fluorophenyl)-N-[1-(methylcarbamothioyl)piperidin-4-yl]propanamide?
The InChIKey is CRKKKIAYSQJPEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25FN4O2S/c1-12(24)21-16(11-13-3-5-14(19)6-4-13)17(25)22-15-7-9-23(10-8-15)18(26)20-2/h3-6,15-16H,7-11H2,1-2H3,(H,20,26)(H,21,24)(H,22,25).
What are the key properties of 2-acetamido-3-(4-fluorophenyl)-N-[1-(methylcarbamothioyl)piperidin-4-yl]propanamide?
2-acetamido-3-(4-fluorophenyl)-N-[1-(methylcarbamothioyl)piperidin-4-yl]propanamide has a molecular weight of 380.49 g/mol, XLogP of 0.96, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-3-(4-fluorophenyl)-N-[1-(methylcarbamothioyl)piperidin-4-yl]propanamide is sourced from PubChem (CID 3227002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).