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

C27H37N3OS — CID 24964879

IUPACN-methyl-1-[2-(4-methylsulfanylphenoxy)-5-[4-(4-propan-2-yl-1,4-diazepan-1-yl)but-1-ynyl]phenyl]methanamine
SMILESCNCc1cc(C#CCCN2CCCN(C(C)C)CC2)ccc1Oc1ccc(SC)cc1
InChIInChI=1S/C27H37N3OS/c1-22(2)30-17-7-16-29(18-19-30)15-6-5-8-23-9-14-27(24(20-23)21-28-3)31-25-10-12-26(32-4)13-11-25/h9-14,20,22,28H,6-7,15-19,21H2,1-4H3
InChIKeyMKSDMOQTAOJLSE-UHFFFAOYSA-N
MW451.68 g/mol
LogP5.08
Rot. Bonds8

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

N-methyl-1-[2-(4-methylsulfanylphenoxy)-5-[4-(4-propan-2-yl-1,4-diazepan-1-yl)but-1-ynyl]phenyl]methanamine (PubChem CID 24964879) has the molecular formula C27H37N3OS and a molecular weight of 451.68 g/mol. Its IUPAC name is N-methyl-1-[2-(4-methylsulfanylphenoxy)-5-[4-(4-propan-2-yl-1,4-diazepan-1-yl)but-1-ynyl]phenyl]methanamine.

Molecular Properties

Compound NameN-methyl-1-[2-(4-methylsulfanylphenoxy)-5-[4-(4-propan-2-yl-1,4-diazepan-1-yl)but-1-ynyl]phenyl]methanamine
PubChem CID24964879
Molecular FormulaC27H37N3OS
Molecular Weight451.68 g/mol
Exact Mass451.27
IUPAC NameN-methyl-1-[2-(4-methylsulfanylphenoxy)-5-[4-(4-propan-2-yl-1,4-diazepan-1-yl)but-1-ynyl]phenyl]methanamine
SMILESCNCc1cc(C#CCCN2CCCN(C(C)C)CC2)ccc1Oc1ccc(SC)cc1
InChIInChI=1S/C27H37N3OS/c1-22(2)30-17-7-16-29(18-19-30)15-6-5-8-23-9-14-27(24(20-23)21-28-3)31-25-10-12-26(32-4)13-11-25/h9-14,20,22,28H,6-7,15-19,21H2,1-4H3
InChIKeyMKSDMOQTAOJLSE-UHFFFAOYSA-N
XLogP5.08
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.68
LogP ≤ 55.08
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

(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
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
N-methyl-N-(4-(3-((methylamino)methyl)-4-(4-(methylthio)phenoxy)phenyl)but-3-ynyl)cyclopropanamine
CID 44434165
N-methyl(2-(4-(methylthio)phenoxy)-5-(4-thiomorpholinobutyl)phenyl)methanamine
CID 44434250

Frequently Asked Questions

What is the IUPAC name of N-methyl-1-[2-(4-methylsulfanylphenoxy)-5-[4-(4-propan-2-yl-1,4-diazepan-1-yl)but-1-ynyl]phenyl]methanamine?
The IUPAC name of N-methyl-1-[2-(4-methylsulfanylphenoxy)-5-[4-(4-propan-2-yl-1,4-diazepan-1-yl)but-1-ynyl]phenyl]methanamine (CID 24964879) is N-methyl-1-[2-(4-methylsulfanylphenoxy)-5-[4-(4-propan-2-yl-1,4-diazepan-1-yl)but-1-ynyl]phenyl]methanamine.
What is the SMILES notation for N-methyl-1-[2-(4-methylsulfanylphenoxy)-5-[4-(4-propan-2-yl-1,4-diazepan-1-yl)but-1-ynyl]phenyl]methanamine?
The canonical SMILES for N-methyl-1-[2-(4-methylsulfanylphenoxy)-5-[4-(4-propan-2-yl-1,4-diazepan-1-yl)but-1-ynyl]phenyl]methanamine is CNCc1cc(C#CCCN2CCCN(C(C)C)CC2)ccc1Oc1ccc(SC)cc1.
What is the InChIKey of N-methyl-1-[2-(4-methylsulfanylphenoxy)-5-[4-(4-propan-2-yl-1,4-diazepan-1-yl)but-1-ynyl]phenyl]methanamine?
The InChIKey is MKSDMOQTAOJLSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N3OS/c1-22(2)30-17-7-16-29(18-19-30)15-6-5-8-23-9-14-27(24(20-23)21-28-3)31-25-10-12-26(32-4)13-11-25/h9-14,20,22,28H,6-7,15-19,21H2,1-4H3.
What are the key properties of N-methyl-1-[2-(4-methylsulfanylphenoxy)-5-[4-(4-propan-2-yl-1,4-diazepan-1-yl)but-1-ynyl]phenyl]methanamine?
N-methyl-1-[2-(4-methylsulfanylphenoxy)-5-[4-(4-propan-2-yl-1,4-diazepan-1-yl)but-1-ynyl]phenyl]methanamine has a molecular weight of 451.68 g/mol, XLogP of 5.08, 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-yl-1,4-diazepan-1-yl)but-1-ynyl]phenyl]methanamine is sourced from PubChem (CID 24964879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).