N,N-dimethyl-4-[3-(2-methylsulfanylanilino)-3-oxopropyl]piperazine-1-carboxamide

C17H26N4O2S — CID 55682674

IUPACN,N-dimethyl-4-[3-(2-methylsulfanylanilino)-3-oxopropyl]piperazine-1-carboxamide
SMILESCSc1ccccc1NC(=O)CCN1CCN(C(=O)N(C)C)CC1
InChIInChI=1S/C17H26N4O2S/c1-19(2)17(23)21-12-10-20(11-13-21)9-8-16(22)18-14-6-4-5-7-15(14)24-3/h4-7H,8-13H2,1-3H3,(H,18,22)
InChIKeyLEMDJMHAFJLLNL-UHFFFAOYSA-N
MW350.49 g/mol
LogP2.04
Rot. Bonds5

About N,N-dimethyl-4-[3-(2-methylsulfanylanilino)-3-oxopropyl]piperazine-1-carboxamide

N,N-dimethyl-4-[3-(2-methylsulfanylanilino)-3-oxopropyl]piperazine-1-carboxamide (PubChem CID 55682674) has the molecular formula C17H26N4O2S and a molecular weight of 350.49 g/mol. Its IUPAC name is N,N-dimethyl-4-[3-(2-methylsulfanylanilino)-3-oxopropyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN,N-dimethyl-4-[3-(2-methylsulfanylanilino)-3-oxopropyl]piperazine-1-carboxamide
PubChem CID55682674
Molecular FormulaC17H26N4O2S
Molecular Weight350.49 g/mol
Exact Mass350.18
IUPAC NameN,N-dimethyl-4-[3-(2-methylsulfanylanilino)-3-oxopropyl]piperazine-1-carboxamide
SMILESCSc1ccccc1NC(=O)CCN1CCN(C(=O)N(C)C)CC1
InChIInChI=1S/C17H26N4O2S/c1-19(2)17(23)21-12-10-20(11-13-21)9-8-16(22)18-14-6-4-5-7-15(14)24-3/h4-7H,8-13H2,1-3H3,(H,18,22)
InChIKeyLEMDJMHAFJLLNL-UHFFFAOYSA-N
XLogP2.04
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.49
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-[3-(2-methylsulfanylanilino)-3-oxopropyl]piperazine-1-carboxylate
CID 24588656
3-[4-[2-(2-methylpropylamino)-2-oxoethyl]piperazin-1-yl]-N-(2-methylsulfanylphenyl)propanamide
CID 24589387
3-(4-methylpiperazin-1-yl)-N-[2-[2-[3-(4-methylpiperazin-1-yl)propanoylamino]phenyl]sulfanylphenyl]propanamide
CID 10697396
3-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-N-(2-methylsulfanylphenyl)propanamide
CID 30738035
3-(4-acetylpiperazin-1-yl)-N-(2-propan-2-ylphenyl)propanamide
CID 109018344
N-(2-methylsulfanylphenyl)-3-(4-morpholin-4-ylsulfonylpiperazin-1-yl)propanamide
CID 55625846
2-[4-(2-methylpropanoyl)piperazin-1-yl]-N-(2-methylsulfanylphenyl)acetamide
CID 18086210
3-[3-(hydroxymethyl)pyrrolidin-1-yl]-N-(2-methylsulfanylphenyl)propanamide
CID 111543866
3-(4-phenylpiperazin-1-yl)-N-(2-propan-2-ylphenyl)propanamide
CID 109027170
3-(4-methylpiperazin-1-yl)-N-[4-[2-[3-(4-methylpiperazin-1-yl)propanoylamino]phenyl]sulfanylphenyl]propanamide
CID 10578002
N,N-dimethyl-4-[3-oxo-3-(4-sulfamoylanilino)propyl]piperazine-1-carboxamide
CID 55648530
3-[3-hydroxybutyl(methyl)amino]-N-(2-methylsulfanylphenyl)propanamide
CID 111496944

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-[3-(2-methylsulfanylanilino)-3-oxopropyl]piperazine-1-carboxamide?
The IUPAC name of N,N-dimethyl-4-[3-(2-methylsulfanylanilino)-3-oxopropyl]piperazine-1-carboxamide (CID 55682674) is N,N-dimethyl-4-[3-(2-methylsulfanylanilino)-3-oxopropyl]piperazine-1-carboxamide.
What is the SMILES notation for N,N-dimethyl-4-[3-(2-methylsulfanylanilino)-3-oxopropyl]piperazine-1-carboxamide?
The canonical SMILES for N,N-dimethyl-4-[3-(2-methylsulfanylanilino)-3-oxopropyl]piperazine-1-carboxamide is CSc1ccccc1NC(=O)CCN1CCN(C(=O)N(C)C)CC1.
What is the InChIKey of N,N-dimethyl-4-[3-(2-methylsulfanylanilino)-3-oxopropyl]piperazine-1-carboxamide?
The InChIKey is LEMDJMHAFJLLNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O2S/c1-19(2)17(23)21-12-10-20(11-13-21)9-8-16(22)18-14-6-4-5-7-15(14)24-3/h4-7H,8-13H2,1-3H3,(H,18,22).
What are the key properties of N,N-dimethyl-4-[3-(2-methylsulfanylanilino)-3-oxopropyl]piperazine-1-carboxamide?
N,N-dimethyl-4-[3-(2-methylsulfanylanilino)-3-oxopropyl]piperazine-1-carboxamide has a molecular weight of 350.49 g/mol, XLogP of 2.04, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-[3-(2-methylsulfanylanilino)-3-oxopropyl]piperazine-1-carboxamide is sourced from PubChem (CID 55682674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).