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

C28H40N6O2S — CID 10578002

IUPAC3-(4-methylpiperazin-1-yl)-N-[4-[2-[3-(4-methylpiperazin-1-yl)propanoylamino]phenyl]sulfanylphenyl]propanamide
SMILESCN1CCN(CCC(=O)Nc2ccc(Sc3ccccc3NC(=O)CCN3CCN(C)CC3)cc2)CC1
InChIInChI=1S/C28H40N6O2S/c1-31-15-19-33(20-16-31)13-11-27(35)29-23-7-9-24(10-8-23)37-26-6-4-3-5-25(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)
InChIKeyDQZCAJATWOJDAI-UHFFFAOYSA-N
MW524.74 g/mol
LogP2.99
Rot. Bonds10

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

3-(4-methylpiperazin-1-yl)-N-[4-[2-[3-(4-methylpiperazin-1-yl)propanoylamino]phenyl]sulfanylphenyl]propanamide (PubChem CID 10578002) has the molecular formula C28H40N6O2S and a molecular weight of 524.74 g/mol. Its IUPAC name is 3-(4-methylpiperazin-1-yl)-N-[4-[2-[3-(4-methylpiperazin-1-yl)propanoylamino]phenyl]sulfanylphenyl]propanamide.

Molecular Properties

Compound Name3-(4-methylpiperazin-1-yl)-N-[4-[2-[3-(4-methylpiperazin-1-yl)propanoylamino]phenyl]sulfanylphenyl]propanamide
PubChem CID10578002
Molecular FormulaC28H40N6O2S
Molecular Weight524.74 g/mol
Exact Mass524.29
IUPAC Name3-(4-methylpiperazin-1-yl)-N-[4-[2-[3-(4-methylpiperazin-1-yl)propanoylamino]phenyl]sulfanylphenyl]propanamide
SMILESCN1CCN(CCC(=O)Nc2ccc(Sc3ccccc3NC(=O)CCN3CCN(C)CC3)cc2)CC1
InChIInChI=1S/C28H40N6O2S/c1-31-15-19-33(20-16-31)13-11-27(35)29-23-7-9-24(10-8-23)37-26-6-4-3-5-25(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)
InChIKeyDQZCAJATWOJDAI-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-[2-[2-[3-(4-methylpiperazin-1-yl)propanoylamino]phenyl]sulfanylphenyl]propanamide
CID 10697396
3-(4-methylpiperazin-1-yl)-N-phenylpropanamide
CID 719539
N-(4-methylphenyl)-3-(4-methylpiperazin-1-yl)propanamide;dihydrochloride
CID 19661853
3-[4-[2-(2-methylpropylamino)-2-oxoethyl]piperazin-1-yl]-N-(2-methylsulfanylphenyl)propanamide
CID 24589387
N-(4-methylphenyl)-2-[2-oxo-2-(2-phenylsulfanylanilino)ethyl]sulfanylacetamide
CID 34219891
ethyl 4-[3-(2-methylsulfanylanilino)-3-oxopropyl]piperazine-1-carboxylate
CID 24588656
3-(4-methylpiperazin-1-yl)-N-(4-phenylmethoxyphenyl)propanamide
CID 574794
N,N-dimethyl-4-[3-(2-methylsulfanylanilino)-3-oxopropyl]piperazine-1-carboxamide
CID 55682674
N-[4-(2-aminoethyl)phenyl]-3-(4-methylpiperazin-1-yl)propanamide
CID 148502419
N-(2,3-dichlorophenyl)-3-(4-methylpiperazin-1-yl)propanamide
CID 110864352
5-(4-methylpiperazin-1-yl)-N-(4-phenylphenyl)pentanamide
CID 118735725
N-(2-phenylsulfanylphenyl)-2-pyrrolidin-1-ylacetamide
CID 4879989

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylpiperazin-1-yl)-N-[4-[2-[3-(4-methylpiperazin-1-yl)propanoylamino]phenyl]sulfanylphenyl]propanamide?
The IUPAC name of 3-(4-methylpiperazin-1-yl)-N-[4-[2-[3-(4-methylpiperazin-1-yl)propanoylamino]phenyl]sulfanylphenyl]propanamide (CID 10578002) is 3-(4-methylpiperazin-1-yl)-N-[4-[2-[3-(4-methylpiperazin-1-yl)propanoylamino]phenyl]sulfanylphenyl]propanamide.
What is the SMILES notation for 3-(4-methylpiperazin-1-yl)-N-[4-[2-[3-(4-methylpiperazin-1-yl)propanoylamino]phenyl]sulfanylphenyl]propanamide?
The canonical SMILES for 3-(4-methylpiperazin-1-yl)-N-[4-[2-[3-(4-methylpiperazin-1-yl)propanoylamino]phenyl]sulfanylphenyl]propanamide is CN1CCN(CCC(=O)Nc2ccc(Sc3ccccc3NC(=O)CCN3CCN(C)CC3)cc2)CC1.
What is the InChIKey of 3-(4-methylpiperazin-1-yl)-N-[4-[2-[3-(4-methylpiperazin-1-yl)propanoylamino]phenyl]sulfanylphenyl]propanamide?
The InChIKey is DQZCAJATWOJDAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N6O2S/c1-31-15-19-33(20-16-31)13-11-27(35)29-23-7-9-24(10-8-23)37-26-6-4-3-5-25(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-[4-[2-[3-(4-methylpiperazin-1-yl)propanoylamino]phenyl]sulfanylphenyl]propanamide?
3-(4-methylpiperazin-1-yl)-N-[4-[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-[4-[2-[3-(4-methylpiperazin-1-yl)propanoylamino]phenyl]sulfanylphenyl]propanamide is sourced from PubChem (CID 10578002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).