1-[5-[4-(4-fluoropiperidin-1-yl)but-1-ynyl]-2-(4-methylsulfanylphenoxy)phenyl]-N-methylmethanamine

C24H29FN2OS — CID 23625757

IUPAC1-[5-[4-(4-fluoropiperidin-1-yl)but-1-ynyl]-2-(4-methylsulfanylphenoxy)phenyl]-N-methylmethanamine
SMILESCNCc1cc(C#CCCN2CCC(F)CC2)ccc1Oc1ccc(SC)cc1
InChIInChI=1S/C24H29FN2OS/c1-26-18-20-17-19(5-3-4-14-27-15-12-21(25)13-16-27)6-11-24(20)28-22-7-9-23(29-2)10-8-22/h6-11,17,21,26H,4,12-16,18H2,1-2H3
InChIKeyYKCOYIKIANOWTN-UHFFFAOYSA-N
MW412.57 g/mol
LogP5.10
Rot. Bonds7

About 1-[5-[4-(4-fluoropiperidin-1-yl)but-1-ynyl]-2-(4-methylsulfanylphenoxy)phenyl]-N-methylmethanamine

1-[5-[4-(4-fluoropiperidin-1-yl)but-1-ynyl]-2-(4-methylsulfanylphenoxy)phenyl]-N-methylmethanamine (PubChem CID 23625757) has the molecular formula C24H29FN2OS and a molecular weight of 412.57 g/mol. Its IUPAC name is 1-[5-[4-(4-fluoropiperidin-1-yl)but-1-ynyl]-2-(4-methylsulfanylphenoxy)phenyl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[5-[4-(4-fluoropiperidin-1-yl)but-1-ynyl]-2-(4-methylsulfanylphenoxy)phenyl]-N-methylmethanamine
PubChem CID23625757
Molecular FormulaC24H29FN2OS
Molecular Weight412.57 g/mol
Exact Mass412.20
IUPAC Name1-[5-[4-(4-fluoropiperidin-1-yl)but-1-ynyl]-2-(4-methylsulfanylphenoxy)phenyl]-N-methylmethanamine
SMILESCNCc1cc(C#CCCN2CCC(F)CC2)ccc1Oc1ccc(SC)cc1
InChIInChI=1S/C24H29FN2OS/c1-26-18-20-17-19(5-3-4-14-27-15-12-21(25)13-16-27)6-11-24(20)28-22-7-9-23(29-2)10-8-22/h6-11,17,21,26H,4,12-16,18H2,1-2H3
InChIKeyYKCOYIKIANOWTN-UHFFFAOYSA-N
XLogP5.10
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.57
LogP ≤ 55.10
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
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-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 1-[5-[4-(4-fluoropiperidin-1-yl)but-1-ynyl]-2-(4-methylsulfanylphenoxy)phenyl]-N-methylmethanamine?
The IUPAC name of 1-[5-[4-(4-fluoropiperidin-1-yl)but-1-ynyl]-2-(4-methylsulfanylphenoxy)phenyl]-N-methylmethanamine (CID 23625757) is 1-[5-[4-(4-fluoropiperidin-1-yl)but-1-ynyl]-2-(4-methylsulfanylphenoxy)phenyl]-N-methylmethanamine.
What is the SMILES notation for 1-[5-[4-(4-fluoropiperidin-1-yl)but-1-ynyl]-2-(4-methylsulfanylphenoxy)phenyl]-N-methylmethanamine?
The canonical SMILES for 1-[5-[4-(4-fluoropiperidin-1-yl)but-1-ynyl]-2-(4-methylsulfanylphenoxy)phenyl]-N-methylmethanamine is CNCc1cc(C#CCCN2CCC(F)CC2)ccc1Oc1ccc(SC)cc1.
What is the InChIKey of 1-[5-[4-(4-fluoropiperidin-1-yl)but-1-ynyl]-2-(4-methylsulfanylphenoxy)phenyl]-N-methylmethanamine?
The InChIKey is YKCOYIKIANOWTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FN2OS/c1-26-18-20-17-19(5-3-4-14-27-15-12-21(25)13-16-27)6-11-24(20)28-22-7-9-23(29-2)10-8-22/h6-11,17,21,26H,4,12-16,18H2,1-2H3.
What are the key properties of 1-[5-[4-(4-fluoropiperidin-1-yl)but-1-ynyl]-2-(4-methylsulfanylphenoxy)phenyl]-N-methylmethanamine?
1-[5-[4-(4-fluoropiperidin-1-yl)but-1-ynyl]-2-(4-methylsulfanylphenoxy)phenyl]-N-methylmethanamine has a molecular weight of 412.57 g/mol, XLogP of 5.10, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[4-(4-fluoropiperidin-1-yl)but-1-ynyl]-2-(4-methylsulfanylphenoxy)phenyl]-N-methylmethanamine is sourced from PubChem (CID 23625757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).