N-[(5-chloro-2-phenylsulfanylphenyl)methyl]-3-[4-[3-[(5-chloro-2-phenylsulfanylphenyl)methylamino]propyl]piperazin-1-yl]propan-1-amine

C36H42Cl2N4S2 — CID 171353186

IUPACN-[(5-chloro-2-phenylsulfanylphenyl)methyl]-3-[4-[3-[(5-chloro-2-phenylsulfanylphenyl)methylamino]propyl]piperazin-1-yl]propan-1-amine
SMILESClc1ccc(Sc2ccccc2)c(CNCCCN2CCN(CCCNCc3cc(Cl)ccc3Sc3ccccc3)CC2)c1
InChIInChI=1S/C36H42Cl2N4S2/c37-31-13-15-35(43-33-9-3-1-4-10-33)29(25-31)27-39-17-7-19-41-21-23-42(24-22-41)20-8-18-40-28-30-26-32(38)14-16-36(30)44-34-11-5-2-6-12-34/h1-6,9-16,25-26,39-40H,7-8,17-24,27-28H2
InChIKeyZBAMLMIFYOOOLA-UHFFFAOYSA-N
MW665.80 g/mol
LogP8.57
Rot. Bonds16

About N-[(5-chloro-2-phenylsulfanylphenyl)methyl]-3-[4-[3-[(5-chloro-2-phenylsulfanylphenyl)methylamino]propyl]piperazin-1-yl]propan-1-amine

N-[(5-chloro-2-phenylsulfanylphenyl)methyl]-3-[4-[3-[(5-chloro-2-phenylsulfanylphenyl)methylamino]propyl]piperazin-1-yl]propan-1-amine (PubChem CID 171353186) has the molecular formula C36H42Cl2N4S2 and a molecular weight of 665.80 g/mol. Its IUPAC name is N-[(5-chloro-2-phenylsulfanylphenyl)methyl]-3-[4-[3-[(5-chloro-2-phenylsulfanylphenyl)methylamino]propyl]piperazin-1-yl]propan-1-amine.

Molecular Properties

Compound NameN-[(5-chloro-2-phenylsulfanylphenyl)methyl]-3-[4-[3-[(5-chloro-2-phenylsulfanylphenyl)methylamino]propyl]piperazin-1-yl]propan-1-amine
PubChem CID171353186
Molecular FormulaC36H42Cl2N4S2
Molecular Weight665.80 g/mol
Exact Mass664.22
IUPAC NameN-[(5-chloro-2-phenylsulfanylphenyl)methyl]-3-[4-[3-[(5-chloro-2-phenylsulfanylphenyl)methylamino]propyl]piperazin-1-yl]propan-1-amine
SMILESClc1ccc(Sc2ccccc2)c(CNCCCN2CCN(CCCNCc3cc(Cl)ccc3Sc3ccccc3)CC2)c1
InChIInChI=1S/C36H42Cl2N4S2/c37-31-13-15-35(43-33-9-3-1-4-10-33)29(25-31)27-39-17-7-19-41-21-23-42(24-22-41)20-8-18-40-28-30-26-32(38)14-16-36(30)44-34-11-5-2-6-12-34/h1-6,9-16,25-26,39-40H,7-8,17-24,27-28H2
InChIKeyZBAMLMIFYOOOLA-UHFFFAOYSA-N
XLogP8.57
TPSA30.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.80
LogP ≤ 58.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(5-chloro-2-fluorophenyl)methyl]-3-(4-methylpiperazin-1-yl)propan-1-amine
CID 115761559
N-[(2,5-dichlorophenyl)methyl]-3-morpholin-4-ylpropan-1-amine
CID 65316209
5-chloro-2-(4-chlorophenyl)sulfanyl-N-[3-(4-methylpiperazin-1-yl)propyl]aniline
CID 25172586
N-[(5-chloro-2-pyridin-4-ylsulfanylphenyl)methyl]propan-1-amine
CID 114865041
2-[4-[3-(5-chloro-2-phenylsulfanylanilino)propyl]piperazin-1-yl]ethyl 2,6-diaminohexanoate
CID 10324818
4-chloro-2-[[3-(4-methylpiperidin-1-yl)propylamino]methyl]phenol
CID 28679958
N-[(3-chlorophenyl)methyl]-3-(4-methylpiperazin-1-yl)propan-1-amine
CID 28656848
N-[(5-chloro-2-methoxyphenyl)methyl]-3-morpholin-4-ylpropan-1-amine;dihydrochloride
CID 6457097
2-[[3-(4-methylpiperazin-1-yl)propylamino]methyl]phenol
CID 28656653
N-[(4-chlorophenyl)methyl]-3-pyrrolidin-1-ylpropan-1-amine
CID 28657714
N-[(2,4-dichlorophenyl)methyl]-2-(4-methylpiperazin-1-yl)ethanamine
CID 60701467
N-[(2-chloro-3-fluorophenyl)methyl]-3-pyrrolidin-1-ylpropan-1-amine
CID 112652039

Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-2-phenylsulfanylphenyl)methyl]-3-[4-[3-[(5-chloro-2-phenylsulfanylphenyl)methylamino]propyl]piperazin-1-yl]propan-1-amine?
The IUPAC name of N-[(5-chloro-2-phenylsulfanylphenyl)methyl]-3-[4-[3-[(5-chloro-2-phenylsulfanylphenyl)methylamino]propyl]piperazin-1-yl]propan-1-amine (CID 171353186) is N-[(5-chloro-2-phenylsulfanylphenyl)methyl]-3-[4-[3-[(5-chloro-2-phenylsulfanylphenyl)methylamino]propyl]piperazin-1-yl]propan-1-amine.
What is the SMILES notation for N-[(5-chloro-2-phenylsulfanylphenyl)methyl]-3-[4-[3-[(5-chloro-2-phenylsulfanylphenyl)methylamino]propyl]piperazin-1-yl]propan-1-amine?
The canonical SMILES for N-[(5-chloro-2-phenylsulfanylphenyl)methyl]-3-[4-[3-[(5-chloro-2-phenylsulfanylphenyl)methylamino]propyl]piperazin-1-yl]propan-1-amine is Clc1ccc(Sc2ccccc2)c(CNCCCN2CCN(CCCNCc3cc(Cl)ccc3Sc3ccccc3)CC2)c1.
What is the InChIKey of N-[(5-chloro-2-phenylsulfanylphenyl)methyl]-3-[4-[3-[(5-chloro-2-phenylsulfanylphenyl)methylamino]propyl]piperazin-1-yl]propan-1-amine?
The InChIKey is ZBAMLMIFYOOOLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42Cl2N4S2/c37-31-13-15-35(43-33-9-3-1-4-10-33)29(25-31)27-39-17-7-19-41-21-23-42(24-22-41)20-8-18-40-28-30-26-32(38)14-16-36(30)44-34-11-5-2-6-12-34/h1-6,9-16,25-26,39-40H,7-8,17-24,27-28H2.
What are the key properties of N-[(5-chloro-2-phenylsulfanylphenyl)methyl]-3-[4-[3-[(5-chloro-2-phenylsulfanylphenyl)methylamino]propyl]piperazin-1-yl]propan-1-amine?
N-[(5-chloro-2-phenylsulfanylphenyl)methyl]-3-[4-[3-[(5-chloro-2-phenylsulfanylphenyl)methylamino]propyl]piperazin-1-yl]propan-1-amine has a molecular weight of 665.80 g/mol, XLogP of 8.57, 16 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chloro-2-phenylsulfanylphenyl)methyl]-3-[4-[3-[(5-chloro-2-phenylsulfanylphenyl)methylamino]propyl]piperazin-1-yl]propan-1-amine is sourced from PubChem (CID 171353186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).