3-[[[(3S)-3-morpholin-4-ylthiolan-3-yl]methylamino]methyl]benzonitrile

C17H23N3OS — CID 95582569

IUPAC3-[[[(3S)-3-morpholin-4-ylthiolan-3-yl]methylamino]methyl]benzonitrile
SMILESN#Cc1cccc(CNC[C@@]2(N3CCOCC3)CCSC2)c1
InChIInChI=1S/C17H23N3OS/c18-11-15-2-1-3-16(10-15)12-19-13-17(4-9-22-14-17)20-5-7-21-8-6-20/h1-3,10,19H,4-9,12-14H2/t17-/m0/s1
InChIKeyKHMXFKZETJLFQD-KRWDZBQOSA-N
MW317.46 g/mol
LogP1.86
Rot. Bonds5

About 3-[[[(3S)-3-morpholin-4-ylthiolan-3-yl]methylamino]methyl]benzonitrile

3-[[[(3S)-3-morpholin-4-ylthiolan-3-yl]methylamino]methyl]benzonitrile (PubChem CID 95582569) has the molecular formula C17H23N3OS and a molecular weight of 317.46 g/mol. Its IUPAC name is 3-[[[(3S)-3-morpholin-4-ylthiolan-3-yl]methylamino]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[[(3S)-3-morpholin-4-ylthiolan-3-yl]methylamino]methyl]benzonitrile
PubChem CID95582569
Molecular FormulaC17H23N3OS
Molecular Weight317.46 g/mol
Exact Mass317.16
IUPAC Name3-[[[(3S)-3-morpholin-4-ylthiolan-3-yl]methylamino]methyl]benzonitrile
SMILESN#Cc1cccc(CNC[C@@]2(N3CCOCC3)CCSC2)c1
InChIInChI=1S/C17H23N3OS/c18-11-15-2-1-3-16(10-15)12-19-13-17(4-9-22-14-17)20-5-7-21-8-6-20/h1-3,10,19H,4-9,12-14H2/t17-/m0/s1
InChIKeyKHMXFKZETJLFQD-KRWDZBQOSA-N
XLogP1.86
TPSA48.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.46
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[[[(3S)-3-morpholin-4-ylthiolan-3-yl]methylamino]methyl]benzonitrile 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

2-(3-cyanophenoxy)-N-[(3-morpholin-4-ylthiolan-3-yl)methyl]acetamide
CID 47056038
1-(2,3-dimethylphenyl)-N-[(3-morpholin-4-ylthiolan-3-yl)methyl]methanamine
CID 86843080
5-fluoro-2-[(3-morpholin-4-ylthiolan-3-yl)methylamino]benzonitrile
CID 56786379
1-[(3-fluorophenyl)methyl]-2-methyl-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine
CID 111876329
1-[(3-cyanophenyl)methyl]-1-methyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]urea
CID 86999564
3-[[[4-(3-fluorophenyl)oxan-4-yl]methylamino]methyl]benzonitrile
CID 47627698
3-[[(2-hydroxy-3-morpholin-4-ylpropyl)amino]methyl]benzonitrile
CID 60695641
3-[[(1-hydroxycyclohexyl)methylamino]methyl]benzonitrile
CID 54936607
2-methyl-1-[(3-morpholin-4-ylthiolan-3-yl)methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111267913
3-[[(3-fluoro-4-morpholin-4-ylphenyl)methylamino]methyl]benzonitrile;hydrochloride
CID 56796595
N,N-dimethyl-3-[[[(3S)-3-morpholin-4-ylthiolan-3-yl]methylamino]methyl]pyridin-4-amine
CID 97341942
3-[[(1-propan-2-ylcyclopropyl)methylamino]methyl]benzonitrile
CID 103743400

Frequently Asked Questions

What is the IUPAC name of 3-[[[(3S)-3-morpholin-4-ylthiolan-3-yl]methylamino]methyl]benzonitrile?
The IUPAC name of 3-[[[(3S)-3-morpholin-4-ylthiolan-3-yl]methylamino]methyl]benzonitrile (CID 95582569) is 3-[[[(3S)-3-morpholin-4-ylthiolan-3-yl]methylamino]methyl]benzonitrile.
What is the SMILES notation for 3-[[[(3S)-3-morpholin-4-ylthiolan-3-yl]methylamino]methyl]benzonitrile?
The canonical SMILES for 3-[[[(3S)-3-morpholin-4-ylthiolan-3-yl]methylamino]methyl]benzonitrile is N#Cc1cccc(CNC[C@@]2(N3CCOCC3)CCSC2)c1.
What is the InChIKey of 3-[[[(3S)-3-morpholin-4-ylthiolan-3-yl]methylamino]methyl]benzonitrile?
The InChIKey is KHMXFKZETJLFQD-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H23N3OS/c18-11-15-2-1-3-16(10-15)12-19-13-17(4-9-22-14-17)20-5-7-21-8-6-20/h1-3,10,19H,4-9,12-14H2/t17-/m0/s1.
What are the key properties of 3-[[[(3S)-3-morpholin-4-ylthiolan-3-yl]methylamino]methyl]benzonitrile?
3-[[[(3S)-3-morpholin-4-ylthiolan-3-yl]methylamino]methyl]benzonitrile has a molecular weight of 317.46 g/mol, XLogP of 1.86, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[(3S)-3-morpholin-4-ylthiolan-3-yl]methylamino]methyl]benzonitrile is sourced from PubChem (CID 95582569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).