3-[4-[2-(2-methylpropylamino)-2-oxoethyl]piperazin-1-yl]-N-(2-methylsulfanylphenyl)propanamide

C20H32N4O2S — CID 24589387

IUPAC3-[4-[2-(2-methylpropylamino)-2-oxoethyl]piperazin-1-yl]-N-(2-methylsulfanylphenyl)propanamide
SMILESCSc1ccccc1NC(=O)CCN1CCN(CC(=O)NCC(C)C)CC1
InChIInChI=1S/C20H32N4O2S/c1-16(2)14-21-20(26)15-24-12-10-23(11-13-24)9-8-19(25)22-17-6-4-5-7-18(17)27-3/h4-7,16H,8-15H2,1-3H3,(H,21,26)(H,22,25)
InChIKeyKRJDGGOSIKPOMJ-UHFFFAOYSA-N
MW392.57 g/mol
LogP2.13
Rot. Bonds9

About 3-[4-[2-(2-methylpropylamino)-2-oxoethyl]piperazin-1-yl]-N-(2-methylsulfanylphenyl)propanamide

3-[4-[2-(2-methylpropylamino)-2-oxoethyl]piperazin-1-yl]-N-(2-methylsulfanylphenyl)propanamide (PubChem CID 24589387) has the molecular formula C20H32N4O2S and a molecular weight of 392.57 g/mol. Its IUPAC name is 3-[4-[2-(2-methylpropylamino)-2-oxoethyl]piperazin-1-yl]-N-(2-methylsulfanylphenyl)propanamide.

Molecular Properties

Compound Name3-[4-[2-(2-methylpropylamino)-2-oxoethyl]piperazin-1-yl]-N-(2-methylsulfanylphenyl)propanamide
PubChem CID24589387
Molecular FormulaC20H32N4O2S
Molecular Weight392.57 g/mol
Exact Mass392.22
IUPAC Name3-[4-[2-(2-methylpropylamino)-2-oxoethyl]piperazin-1-yl]-N-(2-methylsulfanylphenyl)propanamide
SMILESCSc1ccccc1NC(=O)CCN1CCN(CC(=O)NCC(C)C)CC1
InChIInChI=1S/C20H32N4O2S/c1-16(2)14-21-20(26)15-24-12-10-23(11-13-24)9-8-19(25)22-17-6-4-5-7-18(17)27-3/h4-7,16H,8-15H2,1-3H3,(H,21,26)(H,22,25)
InChIKeyKRJDGGOSIKPOMJ-UHFFFAOYSA-N
XLogP2.13
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.57
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N,N-dimethyl-4-[3-(2-methylsulfanylanilino)-3-oxopropyl]piperazine-1-carboxamide
CID 55682674
3-(4-methylpiperazin-1-yl)-N-[2-[2-[3-(4-methylpiperazin-1-yl)propanoylamino]phenyl]sulfanylphenyl]propanamide
CID 10697396
3-[4-[2-(2-methylpropylamino)-2-oxoethyl]piperazin-1-yl]-N-(1-phenylethyl)propanamide
CID 24589378
ethyl 4-[3-(2-methylsulfanylanilino)-3-oxopropyl]piperazine-1-carboxylate
CID 24588656
N-(2-methylsulfanylphenyl)-3-(4-morpholin-4-ylsulfonylpiperazin-1-yl)propanamide
CID 55625846
N-(2-methylpropyl)-2-[4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]piperazin-1-yl]acetamide
CID 9348957
2-[4-(2-methylpropanoyl)piperazin-1-yl]-N-(2-methylsulfanylphenyl)acetamide
CID 18086210
2-[4-[3-(2,3-dihydroindol-1-yl)-3-oxopropyl]piperazin-1-yl]-N-(2-methylpropyl)acetamide
CID 18133495
3-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-N-(2-methylsulfanylphenyl)propanamide
CID 30738035
2-[4-[2-(2,2-diphenylethylamino)-2-oxoethyl]piperazin-1-yl]-N-(2-methylpropyl)acetamide
CID 30737553
3-(4-methylpiperazin-1-yl)-N-[4-[2-[3-(4-methylpiperazin-1-yl)propanoylamino]phenyl]sulfanylphenyl]propanamide
CID 10578002
3-[3-(hydroxymethyl)pyrrolidin-1-yl]-N-(2-methylsulfanylphenyl)propanamide
CID 111543866

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(2-methylpropylamino)-2-oxoethyl]piperazin-1-yl]-N-(2-methylsulfanylphenyl)propanamide?
The IUPAC name of 3-[4-[2-(2-methylpropylamino)-2-oxoethyl]piperazin-1-yl]-N-(2-methylsulfanylphenyl)propanamide (CID 24589387) is 3-[4-[2-(2-methylpropylamino)-2-oxoethyl]piperazin-1-yl]-N-(2-methylsulfanylphenyl)propanamide.
What is the SMILES notation for 3-[4-[2-(2-methylpropylamino)-2-oxoethyl]piperazin-1-yl]-N-(2-methylsulfanylphenyl)propanamide?
The canonical SMILES for 3-[4-[2-(2-methylpropylamino)-2-oxoethyl]piperazin-1-yl]-N-(2-methylsulfanylphenyl)propanamide is CSc1ccccc1NC(=O)CCN1CCN(CC(=O)NCC(C)C)CC1.
What is the InChIKey of 3-[4-[2-(2-methylpropylamino)-2-oxoethyl]piperazin-1-yl]-N-(2-methylsulfanylphenyl)propanamide?
The InChIKey is KRJDGGOSIKPOMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O2S/c1-16(2)14-21-20(26)15-24-12-10-23(11-13-24)9-8-19(25)22-17-6-4-5-7-18(17)27-3/h4-7,16H,8-15H2,1-3H3,(H,21,26)(H,22,25).
What are the key properties of 3-[4-[2-(2-methylpropylamino)-2-oxoethyl]piperazin-1-yl]-N-(2-methylsulfanylphenyl)propanamide?
3-[4-[2-(2-methylpropylamino)-2-oxoethyl]piperazin-1-yl]-N-(2-methylsulfanylphenyl)propanamide has a molecular weight of 392.57 g/mol, XLogP of 2.13, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(2-methylpropylamino)-2-oxoethyl]piperazin-1-yl]-N-(2-methylsulfanylphenyl)propanamide is sourced from PubChem (CID 24589387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).