4-[2-[4-amino-3-[(1-hydroxy-2-methylpropan-2-yl)iminomethyl]phenyl]-5-methylthiophen-3-yl]-2-fluorobenzonitrile

C23H22FN3OS — CID 174166478

IUPAC4-[2-[4-amino-3-[(1-hydroxy-2-methylpropan-2-yl)iminomethyl]phenyl]-5-methylthiophen-3-yl]-2-fluorobenzonitrile
SMILESCc1cc(-c2ccc(C#N)c(F)c2)c(-c2ccc(N)c(/C=N/C(C)(C)CO)c2)s1
InChIInChI=1S/C23H22FN3OS/c1-14-8-19(15-4-5-17(11-25)20(24)10-15)22(29-14)16-6-7-21(26)18(9-16)12-27-23(2,3)13-28/h4-10,12,28H,13,26H2,1-3H3/b27-12+
InChIKeyJSEQNMGZHJLCLJ-KKMKTNMSSA-N
MW407.51 g/mol
LogP5.17
Rot. Bonds5

About 4-[2-[4-amino-3-[(1-hydroxy-2-methylpropan-2-yl)iminomethyl]phenyl]-5-methylthiophen-3-yl]-2-fluorobenzonitrile

4-[2-[4-amino-3-[(1-hydroxy-2-methylpropan-2-yl)iminomethyl]phenyl]-5-methylthiophen-3-yl]-2-fluorobenzonitrile (PubChem CID 174166478) has the molecular formula C23H22FN3OS and a molecular weight of 407.51 g/mol. Its IUPAC name is 4-[2-[4-amino-3-[(1-hydroxy-2-methylpropan-2-yl)iminomethyl]phenyl]-5-methylthiophen-3-yl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[2-[4-amino-3-[(1-hydroxy-2-methylpropan-2-yl)iminomethyl]phenyl]-5-methylthiophen-3-yl]-2-fluorobenzonitrile
PubChem CID174166478
Molecular FormulaC23H22FN3OS
Molecular Weight407.51 g/mol
Exact Mass407.15
IUPAC Name4-[2-[4-amino-3-[(1-hydroxy-2-methylpropan-2-yl)iminomethyl]phenyl]-5-methylthiophen-3-yl]-2-fluorobenzonitrile
SMILESCc1cc(-c2ccc(C#N)c(F)c2)c(-c2ccc(N)c(/C=N/C(C)(C)CO)c2)s1
InChIInChI=1S/C23H22FN3OS/c1-14-8-19(15-4-5-17(11-25)20(24)10-15)22(29-14)16-6-7-21(26)18(9-16)12-27-23(2,3)13-28/h4-10,12,28H,13,26H2,1-3H3/b27-12+
InChIKeyJSEQNMGZHJLCLJ-KKMKTNMSSA-N
XLogP5.17
TPSA82.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.51
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 4-[2-[4-amino-3-[(1-hydroxy-2-methylpropan-2-yl)iminomethyl]phenyl]-5-methylthiophen-3-yl]-2-fluorobenzonitrile with MolForge

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

Launch Full Analysis

Related Compounds

4-[2-[3-amino-4-(methyliminomethyl)phenyl]-5-methylthiophen-3-yl]-2-fluorobenzonitrile
CID 174166225
4-[2-[6-amino-5-[(2-hydroxy-2-methylpropyl)iminomethyl]-3-pyridinyl]-5-methylthiophen-3-yl]-2-fluorobenzonitrile
CID 174166217
4-(4-cyano-3-fluorophenyl)-5-(3-fluoro-4-methoxyphenyl)thiophene-2-carboxylic acid
CID 171735132
tert-butyl N-[(3R)-1-[4-(4-cyano-3-fluorophenyl)-5-(2,3-dimethylindazol-5-yl)thiophene-2-carbonyl]piperidin-3-yl]carbamate
CID 174166239
4-[2-[3-amino-4-(2,2-dimethylpropylamino)phenyl]-5-[3-(4-amino-5-methylpyrrolidin-2-yl)propyl]thiophen-3-yl]-2-fluorobenzonitrile
CID 174169102
tert-butyl 8-[4-(4-cyano-3-fluorophenyl)-5-(3-fluoro-4-methoxyphenyl)thiophene-2-carbonyl]-2,8-diazaspiro[4.5]decane-2-carboxylate
CID 171735144
4-[5-[3-(dimethylamino)piperidine-1-carbonyl]-2-[2-(1-hydroxy-2-methylpropan-2-yl)indazol-5-yl]thiophen-3-yl]-2-fluorobenzonitrile
CID 174165933
4-[5-(3-aminoazetidine-1-carbonyl)-2-(3-fluoro-4-methoxyphenyl)thiophen-3-yl]-2-fluorobenzonitrile
CID 174165797
N-[4-amino-5-[4-(4-cyano-3-fluorophenyl)-5-(3-ethenyl-4-hydroxyphenyl)thiophen-2-yl]pentyl]formamide
CID 174168752
2-fluoro-4-[2-(3-fluoro-4-methoxyphenyl)-5-(piperidine-1-carbonyl)thiophen-3-yl]benzonitrile
CID 174166067
5-(5-amino-1,2-dimethylimidazol-4-yl)-2-fluorobenzonitrile
CID 107936587
4-(2-ethyl-3-methylphenyl)-2-fluorobenzonitrile
CID 143636725

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-amino-3-[(1-hydroxy-2-methylpropan-2-yl)iminomethyl]phenyl]-5-methylthiophen-3-yl]-2-fluorobenzonitrile?
The IUPAC name of 4-[2-[4-amino-3-[(1-hydroxy-2-methylpropan-2-yl)iminomethyl]phenyl]-5-methylthiophen-3-yl]-2-fluorobenzonitrile (CID 174166478) is 4-[2-[4-amino-3-[(1-hydroxy-2-methylpropan-2-yl)iminomethyl]phenyl]-5-methylthiophen-3-yl]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[2-[4-amino-3-[(1-hydroxy-2-methylpropan-2-yl)iminomethyl]phenyl]-5-methylthiophen-3-yl]-2-fluorobenzonitrile?
The canonical SMILES for 4-[2-[4-amino-3-[(1-hydroxy-2-methylpropan-2-yl)iminomethyl]phenyl]-5-methylthiophen-3-yl]-2-fluorobenzonitrile is Cc1cc(-c2ccc(C#N)c(F)c2)c(-c2ccc(N)c(/C=N/C(C)(C)CO)c2)s1.
What is the InChIKey of 4-[2-[4-amino-3-[(1-hydroxy-2-methylpropan-2-yl)iminomethyl]phenyl]-5-methylthiophen-3-yl]-2-fluorobenzonitrile?
The InChIKey is JSEQNMGZHJLCLJ-KKMKTNMSSA-N. The full InChI is InChI=1S/C23H22FN3OS/c1-14-8-19(15-4-5-17(11-25)20(24)10-15)22(29-14)16-6-7-21(26)18(9-16)12-27-23(2,3)13-28/h4-10,12,28H,13,26H2,1-3H3/b27-12+.
What are the key properties of 4-[2-[4-amino-3-[(1-hydroxy-2-methylpropan-2-yl)iminomethyl]phenyl]-5-methylthiophen-3-yl]-2-fluorobenzonitrile?
4-[2-[4-amino-3-[(1-hydroxy-2-methylpropan-2-yl)iminomethyl]phenyl]-5-methylthiophen-3-yl]-2-fluorobenzonitrile has a molecular weight of 407.51 g/mol, XLogP of 5.17, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-amino-3-[(1-hydroxy-2-methylpropan-2-yl)iminomethyl]phenyl]-5-methylthiophen-3-yl]-2-fluorobenzonitrile is sourced from PubChem (CID 174166478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).