1-[5-[4-(4-cyclopropylpiperazin-1-yl)butyl]-2-(4-methylsulfanylphenoxy)phenyl]-N-methylmethanamine

C26H37N3OS — CID 24965589

IUPAC1-[5-[4-(4-cyclopropylpiperazin-1-yl)butyl]-2-(4-methylsulfanylphenoxy)phenyl]-N-methylmethanamine
SMILESCNCc1cc(CCCCN2CCN(C3CC3)CC2)ccc1Oc1ccc(SC)cc1
InChIInChI=1S/C26H37N3OS/c1-27-20-22-19-21(6-13-26(22)30-24-9-11-25(31-2)12-10-24)5-3-4-14-28-15-17-29(18-16-28)23-7-8-23/h6,9-13,19,23,27H,3-5,7-8,14-18,20H2,1-2H3
InChIKeyKSRMXPIAWHFMID-UHFFFAOYSA-N
MW439.67 g/mol
LogP5.02
Rot. Bonds11

About 1-[5-[4-(4-cyclopropylpiperazin-1-yl)butyl]-2-(4-methylsulfanylphenoxy)phenyl]-N-methylmethanamine

1-[5-[4-(4-cyclopropylpiperazin-1-yl)butyl]-2-(4-methylsulfanylphenoxy)phenyl]-N-methylmethanamine (PubChem CID 24965589) has the molecular formula C26H37N3OS and a molecular weight of 439.67 g/mol. Its IUPAC name is 1-[5-[4-(4-cyclopropylpiperazin-1-yl)butyl]-2-(4-methylsulfanylphenoxy)phenyl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[5-[4-(4-cyclopropylpiperazin-1-yl)butyl]-2-(4-methylsulfanylphenoxy)phenyl]-N-methylmethanamine
PubChem CID24965589
Molecular FormulaC26H37N3OS
Molecular Weight439.67 g/mol
Exact Mass439.27
IUPAC Name1-[5-[4-(4-cyclopropylpiperazin-1-yl)butyl]-2-(4-methylsulfanylphenoxy)phenyl]-N-methylmethanamine
SMILESCNCc1cc(CCCCN2CCN(C3CC3)CC2)ccc1Oc1ccc(SC)cc1
InChIInChI=1S/C26H37N3OS/c1-27-20-22-19-21(6-13-26(22)30-24-9-11-25(31-2)12-10-24)5-3-4-14-28-15-17-29(18-16-28)23-7-8-23/h6,9-13,19,23,27H,3-5,7-8,14-18,20H2,1-2H3
InChIKeyKSRMXPIAWHFMID-UHFFFAOYSA-N
XLogP5.02
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.67
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S,3S)-N-[(2-methoxy-5-methylsulfanylphenyl)methyl]-2-phenylpiperidin-3-amine
CID 10641076
(2S,3S)-N-[(2-methoxy-5-methylsulfonylphenyl)methyl]-2-phenylpiperidin-3-amine
CID 10761962
(5-(4-(4-fluoropiperidin-1-yl)but-1-ynyl)-2-(4-(methylthio)phenoxy)phenyl)-N-methylmethanamine
CID 23625757
N-methyl-1-[2-(4-methylsulfanylphenoxy)-5-(4-piperidin-1-ylbut-1-ynyl)phenyl]methanamine
CID 24964157
N-methyl(2-(4-(methylthio)phenoxy)-5-(4-morpholinobut-1-ynyl)phenyl)methanamine
CID 24964158
(5-(4-(4-isopropylpiperazin-1-yl)but-1-ynyl)-2-(4-(methylthio)phenoxy)phenyl)-N-methylmethanamine
CID 24964521
N-(4-(3-((methylamino)methyl)-4-(4-(methylthio)phenoxy)phenyl)but-3-ynyl)cyclopropanamine
CID 24964524
4-(4-(3-((Methylamino)methyl)-4-(4-(methylthio)phenoxy)phenyl)but-3-ynyl)piperazin-2-one
CID 24964878
(5-(4-(4-isopropyl-1,4-diazepan-1-yl)but-1-ynyl)-2-(4-(methylthio)phenoxy)phenyl)-N-methylmethanamine
CID 24964879
1-Isopropyl-4-(4-(3-((methylamino)methyl)-4-(4-(methylthio)phenoxy)phenyl)but-3-ynyl)piperazin-2-one
CID 24965234
(5-(4-(4-isopropylpiperazin-1-yl)butyl)-2-(4-(methylthio)phenoxy)phenyl)-N-methylmethanamine
CID 24965590
N-methyl(2-(4-(methylthio)phenoxy)-5-(4-thiomorpholinobut-1-ynyl)phenyl)methanamine
CID 44434147

Frequently Asked Questions

What is the IUPAC name of 1-[5-[4-(4-cyclopropylpiperazin-1-yl)butyl]-2-(4-methylsulfanylphenoxy)phenyl]-N-methylmethanamine?
The IUPAC name of 1-[5-[4-(4-cyclopropylpiperazin-1-yl)butyl]-2-(4-methylsulfanylphenoxy)phenyl]-N-methylmethanamine (CID 24965589) is 1-[5-[4-(4-cyclopropylpiperazin-1-yl)butyl]-2-(4-methylsulfanylphenoxy)phenyl]-N-methylmethanamine.
What is the SMILES notation for 1-[5-[4-(4-cyclopropylpiperazin-1-yl)butyl]-2-(4-methylsulfanylphenoxy)phenyl]-N-methylmethanamine?
The canonical SMILES for 1-[5-[4-(4-cyclopropylpiperazin-1-yl)butyl]-2-(4-methylsulfanylphenoxy)phenyl]-N-methylmethanamine is CNCc1cc(CCCCN2CCN(C3CC3)CC2)ccc1Oc1ccc(SC)cc1.
What is the InChIKey of 1-[5-[4-(4-cyclopropylpiperazin-1-yl)butyl]-2-(4-methylsulfanylphenoxy)phenyl]-N-methylmethanamine?
The InChIKey is KSRMXPIAWHFMID-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N3OS/c1-27-20-22-19-21(6-13-26(22)30-24-9-11-25(31-2)12-10-24)5-3-4-14-28-15-17-29(18-16-28)23-7-8-23/h6,9-13,19,23,27H,3-5,7-8,14-18,20H2,1-2H3.
What are the key properties of 1-[5-[4-(4-cyclopropylpiperazin-1-yl)butyl]-2-(4-methylsulfanylphenoxy)phenyl]-N-methylmethanamine?
1-[5-[4-(4-cyclopropylpiperazin-1-yl)butyl]-2-(4-methylsulfanylphenoxy)phenyl]-N-methylmethanamine has a molecular weight of 439.67 g/mol, XLogP of 5.02, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[4-(4-cyclopropylpiperazin-1-yl)butyl]-2-(4-methylsulfanylphenoxy)phenyl]-N-methylmethanamine is sourced from PubChem (CID 24965589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).