4-fluoro-3-[[methyl-[2-(4-methyl-2-oxo-1,3-thiazol-3-yl)ethyl]amino]methyl]benzonitrile

C15H16FN3OS — CID 47028750

IUPAC4-fluoro-3-[[methyl-[2-(4-methyl-2-oxo-1,3-thiazol-3-yl)ethyl]amino]methyl]benzonitrile
SMILESCc1csc(=O)n1CCN(C)Cc1cc(C#N)ccc1F
InChIInChI=1S/C15H16FN3OS/c1-11-10-21-15(20)19(11)6-5-18(2)9-13-7-12(8-17)3-4-14(13)16/h3-4,7,10H,5-6,9H2,1-2H3
InChIKeyABCGFKCLYSZDDK-UHFFFAOYSA-N
MW305.38 g/mol
LogP2.36
Rot. Bonds5

About 4-fluoro-3-[[methyl-[2-(4-methyl-2-oxo-1,3-thiazol-3-yl)ethyl]amino]methyl]benzonitrile

4-fluoro-3-[[methyl-[2-(4-methyl-2-oxo-1,3-thiazol-3-yl)ethyl]amino]methyl]benzonitrile (PubChem CID 47028750) has the molecular formula C15H16FN3OS and a molecular weight of 305.38 g/mol. Its IUPAC name is 4-fluoro-3-[[methyl-[2-(4-methyl-2-oxo-1,3-thiazol-3-yl)ethyl]amino]methyl]benzonitrile.

Molecular Properties

Compound Name4-fluoro-3-[[methyl-[2-(4-methyl-2-oxo-1,3-thiazol-3-yl)ethyl]amino]methyl]benzonitrile
PubChem CID47028750
Molecular FormulaC15H16FN3OS
Molecular Weight305.38 g/mol
Exact Mass305.10
IUPAC Name4-fluoro-3-[[methyl-[2-(4-methyl-2-oxo-1,3-thiazol-3-yl)ethyl]amino]methyl]benzonitrile
SMILESCc1csc(=O)n1CCN(C)Cc1cc(C#N)ccc1F
InChIInChI=1S/C15H16FN3OS/c1-11-10-21-15(20)19(11)6-5-18(2)9-13-7-12(8-17)3-4-14(13)16/h3-4,7,10H,5-6,9H2,1-2H3
InChIKeyABCGFKCLYSZDDK-UHFFFAOYSA-N
XLogP2.36
TPSA49.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.38
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(5-cyano-2-fluorophenyl)methyl-methylamino]acetic acid
CID 43442256
N-[(5-bromo-2-fluorophenyl)methyl]-N-methyl-3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanamide
CID 55580900
4-[[2-aminoethyl(methyl)amino]methyl]-3-fluorobenzonitrile
CID 62685924
3-[(4,5-dimethyl-2-oxo-1,3-thiazol-3-yl)methyl]-4-fluorobenzonitrile
CID 55204271
2-[(5-cyano-2-fluorophenyl)methyl-methylamino]-N-(2,4,6-trimethylphenyl)acetamide
CID 17422315
3-[[(4-chlorophenyl)methyl-methylamino]methyl]-4-fluorobenzonitrile
CID 60703913
4-fluoro-3-[[(2-hydroxy-2-methylpropyl)-methylamino]methyl]benzonitrile
CID 78927342
3-[2-[(2-hydroxy-2-methylpropyl)-methylamino]ethyl]-4-methyl-1,3-thiazol-2-one
CID 111336234
4-[[2-aminoethyl(methyl)amino]methyl]-3-methylbenzonitrile
CID 114484816
3-fluoro-4-[[methyl(propyl)amino]methyl]benzonitrile
CID 43271253
3-[[(4-bromophenyl)methyl-methylamino]methyl]-4-fluorobenzonitrile
CID 18154389
3-fluoro-4-[[methyl(2-piperazin-1-ylethyl)amino]methyl]benzonitrile
CID 63265350

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[[methyl-[2-(4-methyl-2-oxo-1,3-thiazol-3-yl)ethyl]amino]methyl]benzonitrile?
The IUPAC name of 4-fluoro-3-[[methyl-[2-(4-methyl-2-oxo-1,3-thiazol-3-yl)ethyl]amino]methyl]benzonitrile (CID 47028750) is 4-fluoro-3-[[methyl-[2-(4-methyl-2-oxo-1,3-thiazol-3-yl)ethyl]amino]methyl]benzonitrile.
What is the SMILES notation for 4-fluoro-3-[[methyl-[2-(4-methyl-2-oxo-1,3-thiazol-3-yl)ethyl]amino]methyl]benzonitrile?
The canonical SMILES for 4-fluoro-3-[[methyl-[2-(4-methyl-2-oxo-1,3-thiazol-3-yl)ethyl]amino]methyl]benzonitrile is Cc1csc(=O)n1CCN(C)Cc1cc(C#N)ccc1F.
What is the InChIKey of 4-fluoro-3-[[methyl-[2-(4-methyl-2-oxo-1,3-thiazol-3-yl)ethyl]amino]methyl]benzonitrile?
The InChIKey is ABCGFKCLYSZDDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FN3OS/c1-11-10-21-15(20)19(11)6-5-18(2)9-13-7-12(8-17)3-4-14(13)16/h3-4,7,10H,5-6,9H2,1-2H3.
What are the key properties of 4-fluoro-3-[[methyl-[2-(4-methyl-2-oxo-1,3-thiazol-3-yl)ethyl]amino]methyl]benzonitrile?
4-fluoro-3-[[methyl-[2-(4-methyl-2-oxo-1,3-thiazol-3-yl)ethyl]amino]methyl]benzonitrile has a molecular weight of 305.38 g/mol, XLogP of 2.36, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-[[methyl-[2-(4-methyl-2-oxo-1,3-thiazol-3-yl)ethyl]amino]methyl]benzonitrile is sourced from PubChem (CID 47028750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).