5-fluoro-2-[(3-morpholin-4-ylthiolan-3-yl)methylamino]benzonitrile

C16H20FN3OS — CID 56786379

IUPAC5-fluoro-2-[(3-morpholin-4-ylthiolan-3-yl)methylamino]benzonitrile
SMILESN#Cc1cc(F)ccc1NCC1(N2CCOCC2)CCSC1
InChIInChI=1S/C16H20FN3OS/c17-14-1-2-15(13(9-14)10-18)19-11-16(3-8-22-12-16)20-4-6-21-7-5-20/h1-2,9,19H,3-8,11-12H2
InChIKeyQESWJEIMSJFDFP-UHFFFAOYSA-N
MW321.42 g/mol
LogP2.32
Rot. Bonds4

About 5-fluoro-2-[(3-morpholin-4-ylthiolan-3-yl)methylamino]benzonitrile

5-fluoro-2-[(3-morpholin-4-ylthiolan-3-yl)methylamino]benzonitrile (PubChem CID 56786379) has the molecular formula C16H20FN3OS and a molecular weight of 321.42 g/mol. Its IUPAC name is 5-fluoro-2-[(3-morpholin-4-ylthiolan-3-yl)methylamino]benzonitrile.

Molecular Properties

Compound Name5-fluoro-2-[(3-morpholin-4-ylthiolan-3-yl)methylamino]benzonitrile
PubChem CID56786379
Molecular FormulaC16H20FN3OS
Molecular Weight321.42 g/mol
Exact Mass321.13
IUPAC Name5-fluoro-2-[(3-morpholin-4-ylthiolan-3-yl)methylamino]benzonitrile
SMILESN#Cc1cc(F)ccc1NCC1(N2CCOCC2)CCSC1
InChIInChI=1S/C16H20FN3OS/c17-14-1-2-15(13(9-14)10-18)19-11-16(3-8-22-12-16)20-4-6-21-7-5-20/h1-2,9,19H,3-8,11-12H2
InChIKeyQESWJEIMSJFDFP-UHFFFAOYSA-N
XLogP2.32
TPSA48.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-chloro-2-(2,4-difluorophenyl)-5-[(3-morpholin-4-ylthiolan-3-yl)methylamino]pyridazin-3-one
CID 55827216
5-fluoro-2-[(4-methoxyoxan-4-yl)methylamino]benzonitrile
CID 133400000
5-fluoro-2-[[4-(2-hydroxyethyl)oxan-4-yl]methylamino]benzonitrile
CID 71866561
3-chloro-N-[(3-morpholin-4-ylthiolan-3-yl)methyl]pyridin-4-amine
CID 71977840
3-[[[(3S)-3-morpholin-4-ylthiolan-3-yl]methylamino]methyl]benzonitrile
CID 95582569
4,6-dimethyl-N-[(3-morpholin-4-ylthiolan-3-yl)methyl]pyrimidin-2-amine
CID 78871065
(1S)-1-(3,5-difluorophenyl)-N-[[(3S)-3-morpholin-4-ylthiolan-3-yl]methyl]ethanamine
CID 97230641
5-fluoro-2-[[1-(hydroxymethyl)cyclopropyl]methylamino]benzonitrile
CID 79479526
8-bromo-N-[(3-morpholin-4-ylthiolan-3-yl)methyl]quinolin-4-amine
CID 133284015
2,6-difluoro-N-[[(3S)-3-morpholin-4-ylthiolan-3-yl]methyl]benzamide
CID 94667443
6-bromo-N-[(3-morpholin-4-ylthiolan-3-yl)methyl]quinazolin-4-amine
CID 87021044
1-ethyl-2-[(4-fluorophenyl)methyl]-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine;hydroiodide
CID 111233272

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[(3-morpholin-4-ylthiolan-3-yl)methylamino]benzonitrile?
The IUPAC name of 5-fluoro-2-[(3-morpholin-4-ylthiolan-3-yl)methylamino]benzonitrile (CID 56786379) is 5-fluoro-2-[(3-morpholin-4-ylthiolan-3-yl)methylamino]benzonitrile.
What is the SMILES notation for 5-fluoro-2-[(3-morpholin-4-ylthiolan-3-yl)methylamino]benzonitrile?
The canonical SMILES for 5-fluoro-2-[(3-morpholin-4-ylthiolan-3-yl)methylamino]benzonitrile is N#Cc1cc(F)ccc1NCC1(N2CCOCC2)CCSC1.
What is the InChIKey of 5-fluoro-2-[(3-morpholin-4-ylthiolan-3-yl)methylamino]benzonitrile?
The InChIKey is QESWJEIMSJFDFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FN3OS/c17-14-1-2-15(13(9-14)10-18)19-11-16(3-8-22-12-16)20-4-6-21-7-5-20/h1-2,9,19H,3-8,11-12H2.
What are the key properties of 5-fluoro-2-[(3-morpholin-4-ylthiolan-3-yl)methylamino]benzonitrile?
5-fluoro-2-[(3-morpholin-4-ylthiolan-3-yl)methylamino]benzonitrile has a molecular weight of 321.42 g/mol, XLogP of 2.32, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[(3-morpholin-4-ylthiolan-3-yl)methylamino]benzonitrile is sourced from PubChem (CID 56786379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).