N-methyl-1-[2-(4-methylsulfanylphenoxy)-5-(4-piperidin-1-ylbut-1-ynyl)phenyl]methanamine

C24H30N2OS — CID 24964157

IUPACN-methyl-1-[2-(4-methylsulfanylphenoxy)-5-(4-piperidin-1-ylbut-1-ynyl)phenyl]methanamine
SMILESCNCc1cc(C#CCCN2CCCCC2)ccc1Oc1ccc(SC)cc1
InChIInChI=1S/C24H30N2OS/c1-25-19-21-18-20(8-4-7-17-26-15-5-3-6-16-26)9-14-24(21)27-22-10-12-23(28-2)13-11-22/h9-14,18,25H,3,5-7,15-17,19H2,1-2H3
InChIKeyWTAQICPSTMPTOD-UHFFFAOYSA-N
MW394.58 g/mol
LogP5.15
Rot. Bonds7

About N-methyl-1-[2-(4-methylsulfanylphenoxy)-5-(4-piperidin-1-ylbut-1-ynyl)phenyl]methanamine

N-methyl-1-[2-(4-methylsulfanylphenoxy)-5-(4-piperidin-1-ylbut-1-ynyl)phenyl]methanamine (PubChem CID 24964157) has the molecular formula C24H30N2OS and a molecular weight of 394.58 g/mol. Its IUPAC name is N-methyl-1-[2-(4-methylsulfanylphenoxy)-5-(4-piperidin-1-ylbut-1-ynyl)phenyl]methanamine.

Molecular Properties

Compound NameN-methyl-1-[2-(4-methylsulfanylphenoxy)-5-(4-piperidin-1-ylbut-1-ynyl)phenyl]methanamine
PubChem CID24964157
Molecular FormulaC24H30N2OS
Molecular Weight394.58 g/mol
Exact Mass394.21
IUPAC NameN-methyl-1-[2-(4-methylsulfanylphenoxy)-5-(4-piperidin-1-ylbut-1-ynyl)phenyl]methanamine
SMILESCNCc1cc(C#CCCN2CCCCC2)ccc1Oc1ccc(SC)cc1
InChIInChI=1S/C24H30N2OS/c1-25-19-21-18-20(8-4-7-17-26-15-5-3-6-16-26)9-14-24(21)27-22-10-12-23(28-2)13-11-22/h9-14,18,25H,3,5-7,15-17,19H2,1-2H3
InChIKeyWTAQICPSTMPTOD-UHFFFAOYSA-N
XLogP5.15
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.58
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N,N-dimethyl-1-(2-(4-(methylthio)phenoxy)phenyl)methanamine
CID 9900179
(2S,3S)-N-[(2-methoxy-5-methylsulfanylphenyl)methyl]-2-phenylpiperidin-3-amine
CID 10641076
(5-(4-(4-fluoropiperidin-1-yl)but-1-ynyl)-2-(4-(methylthio)phenoxy)phenyl)-N-methylmethanamine
CID 23625757
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-cyclopropylpiperazin-1-yl)butyl)-2-(4-(methylthio)phenoxy)phenyl)-N-methylmethanamine
CID 24965589
(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 N-methyl-1-[2-(4-methylsulfanylphenoxy)-5-(4-piperidin-1-ylbut-1-ynyl)phenyl]methanamine?
The IUPAC name of N-methyl-1-[2-(4-methylsulfanylphenoxy)-5-(4-piperidin-1-ylbut-1-ynyl)phenyl]methanamine (CID 24964157) is N-methyl-1-[2-(4-methylsulfanylphenoxy)-5-(4-piperidin-1-ylbut-1-ynyl)phenyl]methanamine.
What is the SMILES notation for N-methyl-1-[2-(4-methylsulfanylphenoxy)-5-(4-piperidin-1-ylbut-1-ynyl)phenyl]methanamine?
The canonical SMILES for N-methyl-1-[2-(4-methylsulfanylphenoxy)-5-(4-piperidin-1-ylbut-1-ynyl)phenyl]methanamine is CNCc1cc(C#CCCN2CCCCC2)ccc1Oc1ccc(SC)cc1.
What is the InChIKey of N-methyl-1-[2-(4-methylsulfanylphenoxy)-5-(4-piperidin-1-ylbut-1-ynyl)phenyl]methanamine?
The InChIKey is WTAQICPSTMPTOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2OS/c1-25-19-21-18-20(8-4-7-17-26-15-5-3-6-16-26)9-14-24(21)27-22-10-12-23(28-2)13-11-22/h9-14,18,25H,3,5-7,15-17,19H2,1-2H3.
What are the key properties of N-methyl-1-[2-(4-methylsulfanylphenoxy)-5-(4-piperidin-1-ylbut-1-ynyl)phenyl]methanamine?
N-methyl-1-[2-(4-methylsulfanylphenoxy)-5-(4-piperidin-1-ylbut-1-ynyl)phenyl]methanamine has a molecular weight of 394.58 g/mol, XLogP of 5.15, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-[2-(4-methylsulfanylphenoxy)-5-(4-piperidin-1-ylbut-1-ynyl)phenyl]methanamine is sourced from PubChem (CID 24964157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).