(2S)-2-[2-[3-(2-fluorophenyl)-2,1,3-benzothiadiazol-1-yl]ethyl]morpholine

C18H20FN3OS — CID 141210030

IUPAC(2S)-2-[2-[3-(2-fluorophenyl)-2,1,3-benzothiadiazol-1-yl]ethyl]morpholine
SMILESFc1ccccc1N1SN(CC[C@H]2CNCCO2)c2ccccc21
InChIInChI=1S/C18H20FN3OS/c19-15-5-1-2-6-16(15)22-18-8-4-3-7-17(18)21(24-22)11-9-14-13-20-10-12-23-14/h1-8,14,20H,9-13H2/t14-/m0/s1
InChIKeyDICQYFWMAQBZBZ-AWEZNQCLSA-N
MW345.44 g/mol
LogP3.73
Rot. Bonds4

About (2S)-2-[2-[3-(2-fluorophenyl)-2,1,3-benzothiadiazol-1-yl]ethyl]morpholine

(2S)-2-[2-[3-(2-fluorophenyl)-2,1,3-benzothiadiazol-1-yl]ethyl]morpholine (PubChem CID 141210030) has the molecular formula C18H20FN3OS and a molecular weight of 345.44 g/mol. Its IUPAC name is (2S)-2-[2-[3-(2-fluorophenyl)-2,1,3-benzothiadiazol-1-yl]ethyl]morpholine.

Molecular Properties

Compound Name(2S)-2-[2-[3-(2-fluorophenyl)-2,1,3-benzothiadiazol-1-yl]ethyl]morpholine
PubChem CID141210030
Molecular FormulaC18H20FN3OS
Molecular Weight345.44 g/mol
Exact Mass345.13
IUPAC Name(2S)-2-[2-[3-(2-fluorophenyl)-2,1,3-benzothiadiazol-1-yl]ethyl]morpholine
SMILESFc1ccccc1N1SN(CC[C@H]2CNCCO2)c2ccccc21
InChIInChI=1S/C18H20FN3OS/c19-15-5-1-2-6-16(15)22-18-8-4-3-7-17(18)21(24-22)11-9-14-13-20-10-12-23-14/h1-8,14,20H,9-13H2/t14-/m0/s1
InChIKeyDICQYFWMAQBZBZ-AWEZNQCLSA-N
XLogP3.73
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-fluoro-1-(2-fluorophenyl)-3-(2-morpholin-2-ylethyl)-2λ6,1,3-benzothiadiazole 2,2-dioxide
CID 54757021
1-[2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)ethyl]-3-(2-fluorophenyl)-2,1,3-benzothiadiazole
CID 90904315
2-[2-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)ethyl]morpholine
CID 66426870
2-[(4-methyl-2,3-dihydroquinoxalin-1-yl)methyl]morpholine
CID 63778262
2-morpholin-2-ylethanol;toluene
CID 118211589
2-[2-(5-chloro-2-fluorophenyl)ethyl]morpholine
CID 116868519
2-(1H-pyrrol-2-ylmethyl)morpholine
CID 116927846
2-[(3-fluoro-2-pyridinyl)oxymethyl]morpholine
CID 114468958
4-fluoro-3-methyl-N-(2-morpholin-2-ylethyl)aniline
CID 115239076
4-fluoro-N-methyl-N-(2-morpholin-2-ylethyl)aniline
CID 66429418
(1R)-2-[(2S)-morpholin-2-yl]-1-phenylethanol
CID 91338656
2-[[(2S)-morpholin-2-yl]methyl]isoindole-1,3-dione
CID 6932395

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-[3-(2-fluorophenyl)-2,1,3-benzothiadiazol-1-yl]ethyl]morpholine?
The IUPAC name of (2S)-2-[2-[3-(2-fluorophenyl)-2,1,3-benzothiadiazol-1-yl]ethyl]morpholine (CID 141210030) is (2S)-2-[2-[3-(2-fluorophenyl)-2,1,3-benzothiadiazol-1-yl]ethyl]morpholine.
What is the SMILES notation for (2S)-2-[2-[3-(2-fluorophenyl)-2,1,3-benzothiadiazol-1-yl]ethyl]morpholine?
The canonical SMILES for (2S)-2-[2-[3-(2-fluorophenyl)-2,1,3-benzothiadiazol-1-yl]ethyl]morpholine is Fc1ccccc1N1SN(CC[C@H]2CNCCO2)c2ccccc21.
What is the InChIKey of (2S)-2-[2-[3-(2-fluorophenyl)-2,1,3-benzothiadiazol-1-yl]ethyl]morpholine?
The InChIKey is DICQYFWMAQBZBZ-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H20FN3OS/c19-15-5-1-2-6-16(15)22-18-8-4-3-7-17(18)21(24-22)11-9-14-13-20-10-12-23-14/h1-8,14,20H,9-13H2/t14-/m0/s1.
What are the key properties of (2S)-2-[2-[3-(2-fluorophenyl)-2,1,3-benzothiadiazol-1-yl]ethyl]morpholine?
(2S)-2-[2-[3-(2-fluorophenyl)-2,1,3-benzothiadiazol-1-yl]ethyl]morpholine has a molecular weight of 345.44 g/mol, XLogP of 3.73, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-[3-(2-fluorophenyl)-2,1,3-benzothiadiazol-1-yl]ethyl]morpholine is sourced from PubChem (CID 141210030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).