(1E)-1-(4-fluorophenyl)-N-[[4-[(S)-methylsulfinyl]phenyl]methyl]-2-pyridin-4-ylbuta-1,3-dien-1-amine

C23H21FN2OS — CID 90464088

IUPAC(1E)-1-(4-fluorophenyl)-N-[[4-[(S)-methylsulfinyl]phenyl]methyl]-2-pyridin-4-ylbuta-1,3-dien-1-amine
SMILESC=C/C(=C(\NCc1ccc([S@](C)=O)cc1)c1ccc(F)cc1)c1ccncc1
InChIInChI=1S/C23H21FN2OS/c1-3-22(18-12-14-25-15-13-18)23(19-6-8-20(24)9-7-19)26-16-17-4-10-21(11-5-17)28(2)27/h3-15,26H,1,16H2,2H3/b23-22+/t28-/m0/s1
InChIKeyNMZAMFSATGCIBO-OUEBGFFASA-N
MW392.50 g/mol
LogP4.80
Rot. Bonds7

About (1E)-1-(4-fluorophenyl)-N-[[4-[(S)-methylsulfinyl]phenyl]methyl]-2-pyridin-4-ylbuta-1,3-dien-1-amine

(1E)-1-(4-fluorophenyl)-N-[[4-[(S)-methylsulfinyl]phenyl]methyl]-2-pyridin-4-ylbuta-1,3-dien-1-amine (PubChem CID 90464088) has the molecular formula C23H21FN2OS and a molecular weight of 392.50 g/mol. Its IUPAC name is (1E)-1-(4-fluorophenyl)-N-[[4-[(S)-methylsulfinyl]phenyl]methyl]-2-pyridin-4-ylbuta-1,3-dien-1-amine.

Molecular Properties

Compound Name(1E)-1-(4-fluorophenyl)-N-[[4-[(S)-methylsulfinyl]phenyl]methyl]-2-pyridin-4-ylbuta-1,3-dien-1-amine
PubChem CID90464088
Molecular FormulaC23H21FN2OS
Molecular Weight392.50 g/mol
Exact Mass392.14
IUPAC Name(1E)-1-(4-fluorophenyl)-N-[[4-[(S)-methylsulfinyl]phenyl]methyl]-2-pyridin-4-ylbuta-1,3-dien-1-amine
SMILESC=C/C(=C(\NCc1ccc([S@](C)=O)cc1)c1ccc(F)cc1)c1ccncc1
InChIInChI=1S/C23H21FN2OS/c1-3-22(18-12-14-25-15-13-18)23(19-6-8-20(24)9-7-19)26-16-17-4-10-21(11-5-17)28(2)27/h3-15,26H,1,16H2,2H3/b23-22+/t28-/m0/s1
InChIKeyNMZAMFSATGCIBO-OUEBGFFASA-N
XLogP4.80
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1E)-1-(4-fluorophenyl)-N-[[4-[(S)-methylsulfinyl]phenyl]methyl]-2-pyridin-4-ylbuta-1,3-dien-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1E)-1-(4-fluorophenyl)-N-[[4-[(S)-methylsulfinyl]phenyl]methyl]-2-pyridin-4-ylbuta-1,3-dien-1-amine?
The IUPAC name of (1E)-1-(4-fluorophenyl)-N-[[4-[(S)-methylsulfinyl]phenyl]methyl]-2-pyridin-4-ylbuta-1,3-dien-1-amine (CID 90464088) is (1E)-1-(4-fluorophenyl)-N-[[4-[(S)-methylsulfinyl]phenyl]methyl]-2-pyridin-4-ylbuta-1,3-dien-1-amine.
What is the SMILES notation for (1E)-1-(4-fluorophenyl)-N-[[4-[(S)-methylsulfinyl]phenyl]methyl]-2-pyridin-4-ylbuta-1,3-dien-1-amine?
The canonical SMILES for (1E)-1-(4-fluorophenyl)-N-[[4-[(S)-methylsulfinyl]phenyl]methyl]-2-pyridin-4-ylbuta-1,3-dien-1-amine is C=C/C(=C(\NCc1ccc([S@](C)=O)cc1)c1ccc(F)cc1)c1ccncc1.
What is the InChIKey of (1E)-1-(4-fluorophenyl)-N-[[4-[(S)-methylsulfinyl]phenyl]methyl]-2-pyridin-4-ylbuta-1,3-dien-1-amine?
The InChIKey is NMZAMFSATGCIBO-OUEBGFFASA-N. The full InChI is InChI=1S/C23H21FN2OS/c1-3-22(18-12-14-25-15-13-18)23(19-6-8-20(24)9-7-19)26-16-17-4-10-21(11-5-17)28(2)27/h3-15,26H,1,16H2,2H3/b23-22+/t28-/m0/s1.
What are the key properties of (1E)-1-(4-fluorophenyl)-N-[[4-[(S)-methylsulfinyl]phenyl]methyl]-2-pyridin-4-ylbuta-1,3-dien-1-amine?
(1E)-1-(4-fluorophenyl)-N-[[4-[(S)-methylsulfinyl]phenyl]methyl]-2-pyridin-4-ylbuta-1,3-dien-1-amine has a molecular weight of 392.50 g/mol, XLogP of 4.80, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-1-(4-fluorophenyl)-N-[[4-[(S)-methylsulfinyl]phenyl]methyl]-2-pyridin-4-ylbuta-1,3-dien-1-amine is sourced from PubChem (CID 90464088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).