N'-(4-methylpiperazin-1-yl)-N-(2-methylsulfanylphenyl)oxamide

C14H20N4O2S — CID 44998267

IUPACN'-(4-methylpiperazin-1-yl)-N-(2-methylsulfanylphenyl)oxamide
SMILESCSc1ccccc1NC(=O)C(=O)NN1CCN(C)CC1
InChIInChI=1S/C14H20N4O2S/c1-17-7-9-18(10-8-17)16-14(20)13(19)15-11-5-3-4-6-12(11)21-2/h3-6H,7-10H2,1-2H3,(H,15,19)(H,16,20)
InChIKeyHETSBDXRGCMPFK-UHFFFAOYSA-N
MW308.41 g/mol
LogP0.63
Rot. Bonds3

About N'-(4-methylpiperazin-1-yl)-N-(2-methylsulfanylphenyl)oxamide

N'-(4-methylpiperazin-1-yl)-N-(2-methylsulfanylphenyl)oxamide (PubChem CID 44998267) has the molecular formula C14H20N4O2S and a molecular weight of 308.41 g/mol. Its IUPAC name is N'-(4-methylpiperazin-1-yl)-N-(2-methylsulfanylphenyl)oxamide.

Molecular Properties

Compound NameN'-(4-methylpiperazin-1-yl)-N-(2-methylsulfanylphenyl)oxamide
PubChem CID44998267
Molecular FormulaC14H20N4O2S
Molecular Weight308.41 g/mol
Exact Mass308.13
IUPAC NameN'-(4-methylpiperazin-1-yl)-N-(2-methylsulfanylphenyl)oxamide
SMILESCSc1ccccc1NC(=O)C(=O)NN1CCN(C)CC1
InChIInChI=1S/C14H20N4O2S/c1-17-7-9-18(10-8-17)16-14(20)13(19)15-11-5-3-4-6-12(11)21-2/h3-6H,7-10H2,1-2H3,(H,15,19)(H,16,20)
InChIKeyHETSBDXRGCMPFK-UHFFFAOYSA-N
XLogP0.63
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.41
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(2-ethoxyphenyl)-N'-(4-methylpiperazin-1-yl)oxamide
CID 45000656
N-(3-chloro-2-methylphenyl)-N'-(4-methylpiperazin-1-yl)oxamide
CID 45000333
N'-(4-methylpiperazin-1-yl)-N-(4-phenoxyphenyl)oxamide
CID 108511717
N-[3-(dimethylamino)phenyl]-N'-(4-methylpiperazin-1-yl)oxamide
CID 108529126
dimethyl 2-[[2-[(4-methylpiperazin-1-yl)amino]-2-oxoacetyl]amino]benzene-1,4-dicarboxylate
CID 108524502
N-(4-methoxyphenyl)-N'-(4-methylpiperazin-1-yl)oxamide
CID 44995872
N-(2-cyclopropyl-2-hydroxypropyl)-N'-(2-methylsulfanylphenyl)oxamide
CID 56764387
[4-[[2-[(4-methylpiperazin-1-yl)amino]-2-oxoacetyl]amino]phenyl] thiocyanate
CID 108527864
N-[(2R)-2-cyclopropyl-2-hydroxypropyl]-N'-(2-methylsulfanylphenyl)oxamide
CID 94909095
N'-(4-methylpiperazin-1-yl)-N-(4-sulfamoylphenyl)oxamide
CID 108508857
methyl 2-[(4-methylpiperazin-1-yl)carbamoylamino]benzoate
CID 971531
3-(4-methylpiperazin-1-yl)-N-[2-[2-[3-(4-methylpiperazin-1-yl)propanoylamino]phenyl]sulfanylphenyl]propanamide
CID 10697396

Frequently Asked Questions

What is the IUPAC name of N'-(4-methylpiperazin-1-yl)-N-(2-methylsulfanylphenyl)oxamide?
The IUPAC name of N'-(4-methylpiperazin-1-yl)-N-(2-methylsulfanylphenyl)oxamide (CID 44998267) is N'-(4-methylpiperazin-1-yl)-N-(2-methylsulfanylphenyl)oxamide.
What is the SMILES notation for N'-(4-methylpiperazin-1-yl)-N-(2-methylsulfanylphenyl)oxamide?
The canonical SMILES for N'-(4-methylpiperazin-1-yl)-N-(2-methylsulfanylphenyl)oxamide is CSc1ccccc1NC(=O)C(=O)NN1CCN(C)CC1.
What is the InChIKey of N'-(4-methylpiperazin-1-yl)-N-(2-methylsulfanylphenyl)oxamide?
The InChIKey is HETSBDXRGCMPFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O2S/c1-17-7-9-18(10-8-17)16-14(20)13(19)15-11-5-3-4-6-12(11)21-2/h3-6H,7-10H2,1-2H3,(H,15,19)(H,16,20).
What are the key properties of N'-(4-methylpiperazin-1-yl)-N-(2-methylsulfanylphenyl)oxamide?
N'-(4-methylpiperazin-1-yl)-N-(2-methylsulfanylphenyl)oxamide has a molecular weight of 308.41 g/mol, XLogP of 0.63, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(4-methylpiperazin-1-yl)-N-(2-methylsulfanylphenyl)oxamide is sourced from PubChem (CID 44998267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).