3-(4-methylpiperazin-1-yl)-N-[2-[2-[3-(4-methylpiperazin-1-yl)propanoylamino]phenyl]sulfanylphenyl]propanamide

C28H40N6O2S — CID 10697396

IUPAC3-(4-methylpiperazin-1-yl)-N-[2-[2-[3-(4-methylpiperazin-1-yl)propanoylamino]phenyl]sulfanylphenyl]propanamide
SMILESCN1CCN(CCC(=O)Nc2ccccc2Sc2ccccc2NC(=O)CCN2CCN(C)CC2)CC1
InChIInChI=1S/C28H40N6O2S/c1-31-15-19-33(20-16-31)13-11-27(35)29-23-7-3-5-9-25(23)37-26-10-6-4-8-24(26)30-28(36)12-14-34-21-17-32(2)18-22-34/h3-10H,11-22H2,1-2H3,(H,29,35)(H,30,36)
InChIKeyBTUBRPHIRAWBQP-UHFFFAOYSA-N
MW524.74 g/mol
LogP2.99
Rot. Bonds10

About 3-(4-methylpiperazin-1-yl)-N-[2-[2-[3-(4-methylpiperazin-1-yl)propanoylamino]phenyl]sulfanylphenyl]propanamide

3-(4-methylpiperazin-1-yl)-N-[2-[2-[3-(4-methylpiperazin-1-yl)propanoylamino]phenyl]sulfanylphenyl]propanamide (PubChem CID 10697396) has the molecular formula C28H40N6O2S and a molecular weight of 524.74 g/mol. Its IUPAC name is 3-(4-methylpiperazin-1-yl)-N-[2-[2-[3-(4-methylpiperazin-1-yl)propanoylamino]phenyl]sulfanylphenyl]propanamide.

Molecular Properties

Compound Name3-(4-methylpiperazin-1-yl)-N-[2-[2-[3-(4-methylpiperazin-1-yl)propanoylamino]phenyl]sulfanylphenyl]propanamide
PubChem CID10697396
Molecular FormulaC28H40N6O2S
Molecular Weight524.74 g/mol
Exact Mass524.29
IUPAC Name3-(4-methylpiperazin-1-yl)-N-[2-[2-[3-(4-methylpiperazin-1-yl)propanoylamino]phenyl]sulfanylphenyl]propanamide
SMILESCN1CCN(CCC(=O)Nc2ccccc2Sc2ccccc2NC(=O)CCN2CCN(C)CC2)CC1
InChIInChI=1S/C28H40N6O2S/c1-31-15-19-33(20-16-31)13-11-27(35)29-23-7-3-5-9-25(23)37-26-10-6-4-8-24(26)30-28(36)12-14-34-21-17-32(2)18-22-34/h3-10H,11-22H2,1-2H3,(H,29,35)(H,30,36)
InChIKeyBTUBRPHIRAWBQP-UHFFFAOYSA-N
XLogP2.99
TPSA71.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.74
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-(4-methylpiperazin-1-yl)-N-[4-[2-[3-(4-methylpiperazin-1-yl)propanoylamino]phenyl]sulfanylphenyl]propanamide
CID 10578002
3-(4-methylpiperazin-1-yl)-N-phenylpropanamide
CID 719539
3-[4-[2-(2-methylpropylamino)-2-oxoethyl]piperazin-1-yl]-N-(2-methylsulfanylphenyl)propanamide
CID 24589387
ethyl 4-[3-(2-methylsulfanylanilino)-3-oxopropyl]piperazine-1-carboxylate
CID 24588656
N,N-dimethyl-4-[3-(2-methylsulfanylanilino)-3-oxopropyl]piperazine-1-carboxamide
CID 55682674
N-(2,3-dichlorophenyl)-3-(4-methylpiperazin-1-yl)propanamide
CID 110864352
3-(4-phenylpiperazin-1-yl)-N-(2-propan-2-ylphenyl)propanamide
CID 109027170
N-(2-methylsulfanylphenyl)-3-(4-morpholin-4-ylsulfonylpiperazin-1-yl)propanamide
CID 55625846
3-(4-acetylpiperazin-1-yl)-N-(2-propan-2-ylphenyl)propanamide
CID 109018344
3-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-N-(2-methylsulfanylphenyl)propanamide
CID 30738035
N-[3-(4-methylpiperazin-1-yl)propyl]-2-[2-[3-(4-methylpiperazin-1-yl)propylamino]phenyl]sulfanylaniline
CID 10601342
N-(2-methylphenyl)-3-pyrrolidin-1-ylpropanamide;hydrochloride
CID 2902883

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylpiperazin-1-yl)-N-[2-[2-[3-(4-methylpiperazin-1-yl)propanoylamino]phenyl]sulfanylphenyl]propanamide?
The IUPAC name of 3-(4-methylpiperazin-1-yl)-N-[2-[2-[3-(4-methylpiperazin-1-yl)propanoylamino]phenyl]sulfanylphenyl]propanamide (CID 10697396) is 3-(4-methylpiperazin-1-yl)-N-[2-[2-[3-(4-methylpiperazin-1-yl)propanoylamino]phenyl]sulfanylphenyl]propanamide.
What is the SMILES notation for 3-(4-methylpiperazin-1-yl)-N-[2-[2-[3-(4-methylpiperazin-1-yl)propanoylamino]phenyl]sulfanylphenyl]propanamide?
The canonical SMILES for 3-(4-methylpiperazin-1-yl)-N-[2-[2-[3-(4-methylpiperazin-1-yl)propanoylamino]phenyl]sulfanylphenyl]propanamide is CN1CCN(CCC(=O)Nc2ccccc2Sc2ccccc2NC(=O)CCN2CCN(C)CC2)CC1.
What is the InChIKey of 3-(4-methylpiperazin-1-yl)-N-[2-[2-[3-(4-methylpiperazin-1-yl)propanoylamino]phenyl]sulfanylphenyl]propanamide?
The InChIKey is BTUBRPHIRAWBQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N6O2S/c1-31-15-19-33(20-16-31)13-11-27(35)29-23-7-3-5-9-25(23)37-26-10-6-4-8-24(26)30-28(36)12-14-34-21-17-32(2)18-22-34/h3-10H,11-22H2,1-2H3,(H,29,35)(H,30,36).
What are the key properties of 3-(4-methylpiperazin-1-yl)-N-[2-[2-[3-(4-methylpiperazin-1-yl)propanoylamino]phenyl]sulfanylphenyl]propanamide?
3-(4-methylpiperazin-1-yl)-N-[2-[2-[3-(4-methylpiperazin-1-yl)propanoylamino]phenyl]sulfanylphenyl]propanamide has a molecular weight of 524.74 g/mol, XLogP of 2.99, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylpiperazin-1-yl)-N-[2-[2-[3-(4-methylpiperazin-1-yl)propanoylamino]phenyl]sulfanylphenyl]propanamide is sourced from PubChem (CID 10697396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).