N-methyl-1-[2-(4-methylsulfanylphenoxy)-5-[4-(4-propan-2-ylpiperazin-1-yl)but-1-ynyl]phenyl]methanamine

C26H35N3OS — CID 24964521

IUPACN-methyl-1-[2-(4-methylsulfanylphenoxy)-5-[4-(4-propan-2-ylpiperazin-1-yl)but-1-ynyl]phenyl]methanamine
SMILESCNCc1cc(C#CCCN2CCN(C(C)C)CC2)ccc1Oc1ccc(SC)cc1
InChIInChI=1S/C26H35N3OS/c1-21(2)29-17-15-28(16-18-29)14-6-5-7-22-8-13-26(23(19-22)20-27-3)30-24-9-11-25(31-4)12-10-24/h8-13,19,21,27H,6,14-18,20H2,1-4H3
InChIKeyBJWZNXSSJMLUNB-UHFFFAOYSA-N
MW437.65 g/mol
LogP4.69
Rot. Bonds8

About N-methyl-1-[2-(4-methylsulfanylphenoxy)-5-[4-(4-propan-2-ylpiperazin-1-yl)but-1-ynyl]phenyl]methanamine

N-methyl-1-[2-(4-methylsulfanylphenoxy)-5-[4-(4-propan-2-ylpiperazin-1-yl)but-1-ynyl]phenyl]methanamine (PubChem CID 24964521) has the molecular formula C26H35N3OS and a molecular weight of 437.65 g/mol. Its IUPAC name is N-methyl-1-[2-(4-methylsulfanylphenoxy)-5-[4-(4-propan-2-ylpiperazin-1-yl)but-1-ynyl]phenyl]methanamine.

Molecular Properties

Compound NameN-methyl-1-[2-(4-methylsulfanylphenoxy)-5-[4-(4-propan-2-ylpiperazin-1-yl)but-1-ynyl]phenyl]methanamine
PubChem CID24964521
Molecular FormulaC26H35N3OS
Molecular Weight437.65 g/mol
Exact Mass437.25
IUPAC NameN-methyl-1-[2-(4-methylsulfanylphenoxy)-5-[4-(4-propan-2-ylpiperazin-1-yl)but-1-ynyl]phenyl]methanamine
SMILESCNCc1cc(C#CCCN2CCN(C(C)C)CC2)ccc1Oc1ccc(SC)cc1
InChIInChI=1S/C26H35N3OS/c1-21(2)29-17-15-28(16-18-29)14-6-5-7-22-8-13-26(23(19-22)20-27-3)30-24-9-11-25(31-4)12-10-24/h8-13,19,21,27H,6,14-18,20H2,1-4H3
InChIKeyBJWZNXSSJMLUNB-UHFFFAOYSA-N
XLogP4.69
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.65
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', '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
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-(4-propan-2-ylpiperazin-1-yl)but-1-ynyl]phenyl]methanamine?
The IUPAC name of N-methyl-1-[2-(4-methylsulfanylphenoxy)-5-[4-(4-propan-2-ylpiperazin-1-yl)but-1-ynyl]phenyl]methanamine (CID 24964521) is N-methyl-1-[2-(4-methylsulfanylphenoxy)-5-[4-(4-propan-2-ylpiperazin-1-yl)but-1-ynyl]phenyl]methanamine.
What is the SMILES notation for N-methyl-1-[2-(4-methylsulfanylphenoxy)-5-[4-(4-propan-2-ylpiperazin-1-yl)but-1-ynyl]phenyl]methanamine?
The canonical SMILES for N-methyl-1-[2-(4-methylsulfanylphenoxy)-5-[4-(4-propan-2-ylpiperazin-1-yl)but-1-ynyl]phenyl]methanamine is CNCc1cc(C#CCCN2CCN(C(C)C)CC2)ccc1Oc1ccc(SC)cc1.
What is the InChIKey of N-methyl-1-[2-(4-methylsulfanylphenoxy)-5-[4-(4-propan-2-ylpiperazin-1-yl)but-1-ynyl]phenyl]methanamine?
The InChIKey is BJWZNXSSJMLUNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N3OS/c1-21(2)29-17-15-28(16-18-29)14-6-5-7-22-8-13-26(23(19-22)20-27-3)30-24-9-11-25(31-4)12-10-24/h8-13,19,21,27H,6,14-18,20H2,1-4H3.
What are the key properties of N-methyl-1-[2-(4-methylsulfanylphenoxy)-5-[4-(4-propan-2-ylpiperazin-1-yl)but-1-ynyl]phenyl]methanamine?
N-methyl-1-[2-(4-methylsulfanylphenoxy)-5-[4-(4-propan-2-ylpiperazin-1-yl)but-1-ynyl]phenyl]methanamine has a molecular weight of 437.65 g/mol, XLogP of 4.69, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-[2-(4-methylsulfanylphenoxy)-5-[4-(4-propan-2-ylpiperazin-1-yl)but-1-ynyl]phenyl]methanamine is sourced from PubChem (CID 24964521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).