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

C15H17N3OS — CID 97825396

IUPAC3-[2-[[(1S)-1-(4-methyl-1,3-thiazol-2-yl)ethyl]amino]ethoxy]benzonitrile
SMILESCC1=CSC(=N1)[C@H](C)NCCOC2=CC=CC(=C2)C#N
InChIInChI=1S/C15H17N3OS/c1-11-10-20-15(18-11)12(2)17-6-7-19-14-5-3-4-13(8-14)9-16/h3-5,8,10,12,17H,6-7H2,1-2H3/t12-/m0/s1
InChIKeyOVDVKGRKUKKDEN-LBPRGKRZSA-N
MW287.40 g/mol
LogP2.50
Rot. Bonds6

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

3-[2-[[(1S)-1-(4-methyl-1,3-thiazol-2-yl)ethyl]amino]ethoxy]benzonitrile (PubChem CID 97825396) has the molecular formula C15H17N3OS and a molecular weight of 287.40 g/mol. Its IUPAC name is 3-[2-[[(1S)-1-(4-methyl-1,3-thiazol-2-yl)ethyl]amino]ethoxy]benzonitrile.

Molecular Properties

Compound Name3-[2-[[(1S)-1-(4-methyl-1,3-thiazol-2-yl)ethyl]amino]ethoxy]benzonitrile
PubChem CID97825396
Molecular FormulaC15H17N3OS
Molecular Weight287.40 g/mol
Exact Mass287.11
IUPAC Name3-[2-[[(1S)-1-(4-methyl-1,3-thiazol-2-yl)ethyl]amino]ethoxy]benzonitrile
SMILESCC1=CSC(=N1)[C@H](C)NCCOC2=CC=CC(=C2)C#N
InChIInChI=1S/C15H17N3OS/c1-11-10-20-15(18-11)12(2)17-6-7-19-14-5-3-4-13(8-14)9-16/h3-5,8,10,12,17H,6-7H2,1-2H3/t12-/m0/s1
InChIKeyOVDVKGRKUKKDEN-LBPRGKRZSA-N
XLogP2.50
TPSA86.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity343

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.40
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[2-[[(1S)-1-(4-methyl-1,3-thiazol-2-yl)ethyl]amino]ethoxy]benzonitrile 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 3-[2-[[(1S)-1-(4-methyl-1,3-thiazol-2-yl)ethyl]amino]ethoxy]benzonitrile?
The IUPAC name of 3-[2-[[(1S)-1-(4-methyl-1,3-thiazol-2-yl)ethyl]amino]ethoxy]benzonitrile (CID 97825396) is 3-[2-[[(1S)-1-(4-methyl-1,3-thiazol-2-yl)ethyl]amino]ethoxy]benzonitrile.
What is the SMILES notation for 3-[2-[[(1S)-1-(4-methyl-1,3-thiazol-2-yl)ethyl]amino]ethoxy]benzonitrile?
The canonical SMILES for 3-[2-[[(1S)-1-(4-methyl-1,3-thiazol-2-yl)ethyl]amino]ethoxy]benzonitrile is CC1=CSC(=N1)[C@H](C)NCCOC2=CC=CC(=C2)C#N.
What is the InChIKey of 3-[2-[[(1S)-1-(4-methyl-1,3-thiazol-2-yl)ethyl]amino]ethoxy]benzonitrile?
The InChIKey is OVDVKGRKUKKDEN-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H17N3OS/c1-11-10-20-15(18-11)12(2)17-6-7-19-14-5-3-4-13(8-14)9-16/h3-5,8,10,12,17H,6-7H2,1-2H3/t12-/m0/s1.
What are the key properties of 3-[2-[[(1S)-1-(4-methyl-1,3-thiazol-2-yl)ethyl]amino]ethoxy]benzonitrile?
3-[2-[[(1S)-1-(4-methyl-1,3-thiazol-2-yl)ethyl]amino]ethoxy]benzonitrile has a molecular weight of 287.40 g/mol, XLogP of 2.50, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[(1S)-1-(4-methyl-1,3-thiazol-2-yl)ethyl]amino]ethoxy]benzonitrile is sourced from PubChem (CID 97825396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).