3-methyl-N-[4-methylsulfanyl-1-oxo-1-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propylamino]butan-2-yl]benzamide

C24H34N6O2S — CID 55617978

IUPAC3-methyl-N-[4-methylsulfanyl-1-oxo-1-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propylamino]butan-2-yl]benzamide
SMILESCSCCC(NC(=O)c1cccc(C)c1)C(=O)NCCCN1CCN(c2ncccn2)CC1
InChIInChI=1S/C24H34N6O2S/c1-19-6-3-7-20(18-19)22(31)28-21(8-17-33-2)23(32)25-11-5-12-29-13-15-30(16-14-29)24-26-9-4-10-27-24/h3-4,6-7,9-10,18,21H,5,8,11-17H2,1-2H3,(H,25,32)(H,28,31)
InChIKeyMEEUFUXWVRLGGG-UHFFFAOYSA-N
MW470.64 g/mol
LogP1.97
Rot. Bonds11

About 3-methyl-N-[4-methylsulfanyl-1-oxo-1-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propylamino]butan-2-yl]benzamide

3-methyl-N-[4-methylsulfanyl-1-oxo-1-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propylamino]butan-2-yl]benzamide (PubChem CID 55617978) has the molecular formula C24H34N6O2S and a molecular weight of 470.64 g/mol. Its IUPAC name is 3-methyl-N-[4-methylsulfanyl-1-oxo-1-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propylamino]butan-2-yl]benzamide.

Molecular Properties

Compound Name3-methyl-N-[4-methylsulfanyl-1-oxo-1-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propylamino]butan-2-yl]benzamide
PubChem CID55617978
Molecular FormulaC24H34N6O2S
Molecular Weight470.64 g/mol
Exact Mass470.25
IUPAC Name3-methyl-N-[4-methylsulfanyl-1-oxo-1-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propylamino]butan-2-yl]benzamide
SMILESCSCCC(NC(=O)c1cccc(C)c1)C(=O)NCCCN1CCN(c2ncccn2)CC1
InChIInChI=1S/C24H34N6O2S/c1-19-6-3-7-20(18-19)22(31)28-21(8-17-33-2)23(32)25-11-5-12-29-13-15-30(16-14-29)24-26-9-4-10-27-24/h3-4,6-7,9-10,18,21H,5,8,11-17H2,1-2H3,(H,25,32)(H,28,31)
InChIKeyMEEUFUXWVRLGGG-UHFFFAOYSA-N
XLogP1.97
TPSA90.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.64
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-N-[(2R)-4-methylsulfanyl-1-oxo-1-(propylamino)butan-2-yl]benzamide
CID 29292286
N-[1-[3-[ethyl(methylsulfonyl)amino]propylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 55978667
N-[1-(3-aminobutylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 119495659
2-(benzenesulfonamido)-4-methylsulfanyl-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]butanamide
CID 55933198
methyl 3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propylcarbamoyl]benzoate
CID 55824435
3-methyl-N-[(2R)-4-methylsulfanyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]benzamide
CID 27647873
N-[1-[(2-amino-2-methylpropyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 119626606
3-amino-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]benzamide
CID 119901319
N-[1-[3-[4-(dimethylamino)phenyl]propylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 55619371
3-methoxy-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]benzamide
CID 31413337
N-[1-(2,5-dimethylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 55334670
N-[1-[4-[2-(3-methoxypropylamino)-2-oxoethyl]piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 55428907

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[4-methylsulfanyl-1-oxo-1-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propylamino]butan-2-yl]benzamide?
The IUPAC name of 3-methyl-N-[4-methylsulfanyl-1-oxo-1-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propylamino]butan-2-yl]benzamide (CID 55617978) is 3-methyl-N-[4-methylsulfanyl-1-oxo-1-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propylamino]butan-2-yl]benzamide.
What is the SMILES notation for 3-methyl-N-[4-methylsulfanyl-1-oxo-1-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propylamino]butan-2-yl]benzamide?
The canonical SMILES for 3-methyl-N-[4-methylsulfanyl-1-oxo-1-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propylamino]butan-2-yl]benzamide is CSCCC(NC(=O)c1cccc(C)c1)C(=O)NCCCN1CCN(c2ncccn2)CC1.
What is the InChIKey of 3-methyl-N-[4-methylsulfanyl-1-oxo-1-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propylamino]butan-2-yl]benzamide?
The InChIKey is MEEUFUXWVRLGGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N6O2S/c1-19-6-3-7-20(18-19)22(31)28-21(8-17-33-2)23(32)25-11-5-12-29-13-15-30(16-14-29)24-26-9-4-10-27-24/h3-4,6-7,9-10,18,21H,5,8,11-17H2,1-2H3,(H,25,32)(H,28,31).
What are the key properties of 3-methyl-N-[4-methylsulfanyl-1-oxo-1-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propylamino]butan-2-yl]benzamide?
3-methyl-N-[4-methylsulfanyl-1-oxo-1-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propylamino]butan-2-yl]benzamide has a molecular weight of 470.64 g/mol, XLogP of 1.97, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[4-methylsulfanyl-1-oxo-1-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propylamino]butan-2-yl]benzamide is sourced from PubChem (CID 55617978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).