N-[3-(4-methylpiperazin-1-yl)propyl]-2-[2-[3-(4-methylpiperazin-1-yl)propylamino]phenyl]sulfanylaniline

C28H44N6S — CID 10601342

IUPACN-[3-(4-methylpiperazin-1-yl)propyl]-2-[2-[3-(4-methylpiperazin-1-yl)propylamino]phenyl]sulfanylaniline
SMILESCN1CCN(CCCNc2ccccc2Sc2ccccc2NCCCN2CCN(C)CC2)CC1
InChIInChI=1S/C28H44N6S/c1-31-17-21-33(22-18-31)15-7-13-29-25-9-3-5-11-27(25)35-28-12-6-4-10-26(28)30-14-8-16-34-23-19-32(2)20-24-34/h3-6,9-12,29-30H,7-8,13-24H2,1-2H3
InChIKeyIEOPNQPIUSDDKP-UHFFFAOYSA-N
MW496.77 g/mol
LogP3.94
Rot. Bonds12

About N-[3-(4-methylpiperazin-1-yl)propyl]-2-[2-[3-(4-methylpiperazin-1-yl)propylamino]phenyl]sulfanylaniline

N-[3-(4-methylpiperazin-1-yl)propyl]-2-[2-[3-(4-methylpiperazin-1-yl)propylamino]phenyl]sulfanylaniline (PubChem CID 10601342) has the molecular formula C28H44N6S and a molecular weight of 496.77 g/mol. Its IUPAC name is N-[3-(4-methylpiperazin-1-yl)propyl]-2-[2-[3-(4-methylpiperazin-1-yl)propylamino]phenyl]sulfanylaniline.

Molecular Properties

Compound NameN-[3-(4-methylpiperazin-1-yl)propyl]-2-[2-[3-(4-methylpiperazin-1-yl)propylamino]phenyl]sulfanylaniline
PubChem CID10601342
Molecular FormulaC28H44N6S
Molecular Weight496.77 g/mol
Exact Mass496.33
IUPAC NameN-[3-(4-methylpiperazin-1-yl)propyl]-2-[2-[3-(4-methylpiperazin-1-yl)propylamino]phenyl]sulfanylaniline
SMILESCN1CCN(CCCNc2ccccc2Sc2ccccc2NCCCN2CCN(C)CC2)CC1
InChIInChI=1S/C28H44N6S/c1-31-17-21-33(22-18-31)15-7-13-29-25-9-3-5-11-27(25)35-28-12-6-4-10-26(28)30-14-8-16-34-23-19-32(2)20-24-34/h3-6,9-12,29-30H,7-8,13-24H2,1-2H3
InChIKeyIEOPNQPIUSDDKP-UHFFFAOYSA-N
XLogP3.94
TPSA37.02 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.77
LogP ≤ 53.94
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

5-chloro-2-(4-chlorophenyl)sulfanyl-N-[3-(4-methylpiperazin-1-yl)propyl]aniline
CID 25172586
3-(4-methylpiperazin-1-yl)-N-[2-[2-[3-(4-methylpiperazin-1-yl)propanoylamino]phenyl]sulfanylphenyl]propanamide
CID 10697396
2-chloro-N-[3-(4-methylpiperazin-1-yl)propyl]pyridin-3-amine
CID 11219398
N-pentyl-2-[2-(pentylamino)phenyl]sulfanylaniline
CID 67638434
2-propan-2-yl-N-(3-pyrrolidin-1-ylpropyl)aniline
CID 54961011
2-N-[2-(4-methylpiperazin-1-yl)ethyl]benzene-1,2-diamine
CID 22184577
2,3-dichloro-N-[2-(4-methylpiperazin-1-yl)ethyl]aniline
CID 79016629
2-[[3-(4-methylpiperazin-1-yl)propylamino]methyl]phenol
CID 28656653
(E)-3-[3-chloro-4-[2-(3-morpholin-4-ylpropylamino)phenyl]sulfanylphenyl]-1-morpholin-4-ylprop-2-en-1-one
CID 10815293
2-(3-pyrrolidin-1-ylpropylamino)benzonitrile
CID 23324083
N-[3-(4-methylpiperazin-1-yl)propyl]-4-nitrosoaniline
CID 89290079
3-(4-methylpiperazin-1-yl)-N-[4-[2-[3-(4-methylpiperazin-1-yl)propanoylamino]phenyl]sulfanylphenyl]propanamide
CID 10578002

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-methylpiperazin-1-yl)propyl]-2-[2-[3-(4-methylpiperazin-1-yl)propylamino]phenyl]sulfanylaniline?
The IUPAC name of N-[3-(4-methylpiperazin-1-yl)propyl]-2-[2-[3-(4-methylpiperazin-1-yl)propylamino]phenyl]sulfanylaniline (CID 10601342) is N-[3-(4-methylpiperazin-1-yl)propyl]-2-[2-[3-(4-methylpiperazin-1-yl)propylamino]phenyl]sulfanylaniline.
What is the SMILES notation for N-[3-(4-methylpiperazin-1-yl)propyl]-2-[2-[3-(4-methylpiperazin-1-yl)propylamino]phenyl]sulfanylaniline?
The canonical SMILES for N-[3-(4-methylpiperazin-1-yl)propyl]-2-[2-[3-(4-methylpiperazin-1-yl)propylamino]phenyl]sulfanylaniline is CN1CCN(CCCNc2ccccc2Sc2ccccc2NCCCN2CCN(C)CC2)CC1.
What is the InChIKey of N-[3-(4-methylpiperazin-1-yl)propyl]-2-[2-[3-(4-methylpiperazin-1-yl)propylamino]phenyl]sulfanylaniline?
The InChIKey is IEOPNQPIUSDDKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H44N6S/c1-31-17-21-33(22-18-31)15-7-13-29-25-9-3-5-11-27(25)35-28-12-6-4-10-26(28)30-14-8-16-34-23-19-32(2)20-24-34/h3-6,9-12,29-30H,7-8,13-24H2,1-2H3.
What are the key properties of N-[3-(4-methylpiperazin-1-yl)propyl]-2-[2-[3-(4-methylpiperazin-1-yl)propylamino]phenyl]sulfanylaniline?
N-[3-(4-methylpiperazin-1-yl)propyl]-2-[2-[3-(4-methylpiperazin-1-yl)propylamino]phenyl]sulfanylaniline has a molecular weight of 496.77 g/mol, XLogP of 3.94, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-methylpiperazin-1-yl)propyl]-2-[2-[3-(4-methylpiperazin-1-yl)propylamino]phenyl]sulfanylaniline is sourced from PubChem (CID 10601342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).