2-[4-[2-(4-acetamidophenyl)sulfanylpropanoyl]piperazin-1-yl]-N-(3-methoxypropyl)acetamide

C21H32N4O4S — CID 55826391

IUPAC2-[4-[2-(4-acetamidophenyl)sulfanylpropanoyl]piperazin-1-yl]-N-(3-methoxypropyl)acetamide
SMILESCOCCCNC(=O)CN1CCN(C(=O)C(C)Sc2ccc(NC(C)=O)cc2)CC1
InChIInChI=1S/C21H32N4O4S/c1-16(30-19-7-5-18(6-8-19)23-17(2)26)21(28)25-12-10-24(11-13-25)15-20(27)22-9-4-14-29-3/h5-8,16H,4,9-15H2,1-3H3,(H,22,27)(H,23,26)
InChIKeyUGAKULRNKMDQFZ-UHFFFAOYSA-N
MW436.58 g/mol
LogP1.42
Rot. Bonds10

About 2-[4-[2-(4-acetamidophenyl)sulfanylpropanoyl]piperazin-1-yl]-N-(3-methoxypropyl)acetamide

2-[4-[2-(4-acetamidophenyl)sulfanylpropanoyl]piperazin-1-yl]-N-(3-methoxypropyl)acetamide (PubChem CID 55826391) has the molecular formula C21H32N4O4S and a molecular weight of 436.58 g/mol. Its IUPAC name is 2-[4-[2-(4-acetamidophenyl)sulfanylpropanoyl]piperazin-1-yl]-N-(3-methoxypropyl)acetamide.

Molecular Properties

Compound Name2-[4-[2-(4-acetamidophenyl)sulfanylpropanoyl]piperazin-1-yl]-N-(3-methoxypropyl)acetamide
PubChem CID55826391
Molecular FormulaC21H32N4O4S
Molecular Weight436.58 g/mol
Exact Mass436.21
IUPAC Name2-[4-[2-(4-acetamidophenyl)sulfanylpropanoyl]piperazin-1-yl]-N-(3-methoxypropyl)acetamide
SMILESCOCCCNC(=O)CN1CCN(C(=O)C(C)Sc2ccc(NC(C)=O)cc2)CC1
InChIInChI=1S/C21H32N4O4S/c1-16(30-19-7-5-18(6-8-19)23-17(2)26)21(28)25-12-10-24(11-13-25)15-20(27)22-9-4-14-29-3/h5-8,16H,4,9-15H2,1-3H3,(H,22,27)(H,23,26)
InChIKeyUGAKULRNKMDQFZ-UHFFFAOYSA-N
XLogP1.42
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.58
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl]sulfanylphenyl]acetamide
CID 27387195
N-(3-methoxypropyl)-2-[4-[4-(phenylcarbamoylamino)benzoyl]piperazin-1-yl]acetamide
CID 55429139
N-(3-methoxypropyl)-2-[4-[2-oxo-2-(phenylcarbamoylamino)ethyl]piperazin-1-yl]acetamide
CID 24507369
N-[4-[1-[4-(methylamino)piperidin-1-yl]-1-oxopropan-2-yl]sulfanylphenyl]acetamide
CID 119562177
(2S)-N-(3-methoxypropyl)-2-(4-methylphenyl)sulfanylpropanamide
CID 39082799
1-[2-(4-acetamidophenyl)sulfanylpropanoyl]-4-hydroxypiperidine-4-carboxylic acid
CID 119251467
N-[4-[1-(3,5-dimethylpiperidin-1-yl)-1-oxopropan-2-yl]sulfanylphenyl]acetamide
CID 42974876
2-[4-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoyl]piperazin-1-yl]-N-propylacetamide
CID 55372552
N-(4-acetamidophenyl)-4-(3-methoxypropyl)piperazine-1-carboxamide
CID 113105247
4-bromo-N-[3-[4-[2-(3-methoxypropylamino)-2-oxoethyl]piperazin-1-yl]-3-oxopropyl]benzamide
CID 55429216
2-[4-[2-(4-methylphenyl)sulfanylpropanoyl]piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 24547533
2-(4-acetamidoanilino)-N-(3-methoxypropyl)propanamide
CID 43112708

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(4-acetamidophenyl)sulfanylpropanoyl]piperazin-1-yl]-N-(3-methoxypropyl)acetamide?
The IUPAC name of 2-[4-[2-(4-acetamidophenyl)sulfanylpropanoyl]piperazin-1-yl]-N-(3-methoxypropyl)acetamide (CID 55826391) is 2-[4-[2-(4-acetamidophenyl)sulfanylpropanoyl]piperazin-1-yl]-N-(3-methoxypropyl)acetamide.
What is the SMILES notation for 2-[4-[2-(4-acetamidophenyl)sulfanylpropanoyl]piperazin-1-yl]-N-(3-methoxypropyl)acetamide?
The canonical SMILES for 2-[4-[2-(4-acetamidophenyl)sulfanylpropanoyl]piperazin-1-yl]-N-(3-methoxypropyl)acetamide is COCCCNC(=O)CN1CCN(C(=O)C(C)Sc2ccc(NC(C)=O)cc2)CC1.
What is the InChIKey of 2-[4-[2-(4-acetamidophenyl)sulfanylpropanoyl]piperazin-1-yl]-N-(3-methoxypropyl)acetamide?
The InChIKey is UGAKULRNKMDQFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4O4S/c1-16(30-19-7-5-18(6-8-19)23-17(2)26)21(28)25-12-10-24(11-13-25)15-20(27)22-9-4-14-29-3/h5-8,16H,4,9-15H2,1-3H3,(H,22,27)(H,23,26).
What are the key properties of 2-[4-[2-(4-acetamidophenyl)sulfanylpropanoyl]piperazin-1-yl]-N-(3-methoxypropyl)acetamide?
2-[4-[2-(4-acetamidophenyl)sulfanylpropanoyl]piperazin-1-yl]-N-(3-methoxypropyl)acetamide has a molecular weight of 436.58 g/mol, XLogP of 1.42, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(4-acetamidophenyl)sulfanylpropanoyl]piperazin-1-yl]-N-(3-methoxypropyl)acetamide is sourced from PubChem (CID 55826391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).