(2S)-2-(2-chloro-4-fluorophenyl)-4-(5-methyl-1,3,4-thiadiazol-2-yl)morpholine

C13H13ClFN3OS — CID 125138040

IUPAC(2S)-2-(2-chloro-4-fluorophenyl)-4-(5-methyl-1,3,4-thiadiazol-2-yl)morpholine
SMILESCc1nnc(N2CCO[C@@H](c3ccc(F)cc3Cl)C2)s1
InChIInChI=1S/C13H13ClFN3OS/c1-8-16-17-13(20-8)18-4-5-19-12(7-18)10-3-2-9(15)6-11(10)14/h2-3,6,12H,4-5,7H2,1H3/t12-/m1/s1
InChIKeyACSFVSMNTWWSKO-GFCCVEGCSA-N
MW313.79 g/mol
LogP3.22
Rot. Bonds2

About (2S)-2-(2-chloro-4-fluorophenyl)-4-(5-methyl-1,3,4-thiadiazol-2-yl)morpholine

(2S)-2-(2-chloro-4-fluorophenyl)-4-(5-methyl-1,3,4-thiadiazol-2-yl)morpholine (PubChem CID 125138040) has the molecular formula C13H13ClFN3OS and a molecular weight of 313.79 g/mol. Its IUPAC name is (2S)-2-(2-chloro-4-fluorophenyl)-4-(5-methyl-1,3,4-thiadiazol-2-yl)morpholine.

Molecular Properties

Compound Name(2S)-2-(2-chloro-4-fluorophenyl)-4-(5-methyl-1,3,4-thiadiazol-2-yl)morpholine
PubChem CID125138040
Molecular FormulaC13H13ClFN3OS
Molecular Weight313.79 g/mol
Exact Mass313.05
IUPAC Name(2S)-2-(2-chloro-4-fluorophenyl)-4-(5-methyl-1,3,4-thiadiazol-2-yl)morpholine
SMILESCc1nnc(N2CCO[C@@H](c3ccc(F)cc3Cl)C2)s1
InChIInChI=1S/C13H13ClFN3OS/c1-8-16-17-13(20-8)18-4-5-19-12(7-18)10-3-2-9(15)6-11(10)14/h2-3,6,12H,4-5,7H2,1H3/t12-/m1/s1
InChIKeyACSFVSMNTWWSKO-GFCCVEGCSA-N
XLogP3.22
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.79
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2-chloro-4-fluorophenyl)-4-(5-methyl-1,3,4-thiadiazol-2-yl)morpholine?
The IUPAC name of (2S)-2-(2-chloro-4-fluorophenyl)-4-(5-methyl-1,3,4-thiadiazol-2-yl)morpholine (CID 125138040) is (2S)-2-(2-chloro-4-fluorophenyl)-4-(5-methyl-1,3,4-thiadiazol-2-yl)morpholine.
What is the SMILES notation for (2S)-2-(2-chloro-4-fluorophenyl)-4-(5-methyl-1,3,4-thiadiazol-2-yl)morpholine?
The canonical SMILES for (2S)-2-(2-chloro-4-fluorophenyl)-4-(5-methyl-1,3,4-thiadiazol-2-yl)morpholine is Cc1nnc(N2CCO[C@@H](c3ccc(F)cc3Cl)C2)s1.
What is the InChIKey of (2S)-2-(2-chloro-4-fluorophenyl)-4-(5-methyl-1,3,4-thiadiazol-2-yl)morpholine?
The InChIKey is ACSFVSMNTWWSKO-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H13ClFN3OS/c1-8-16-17-13(20-8)18-4-5-19-12(7-18)10-3-2-9(15)6-11(10)14/h2-3,6,12H,4-5,7H2,1H3/t12-/m1/s1.
What are the key properties of (2S)-2-(2-chloro-4-fluorophenyl)-4-(5-methyl-1,3,4-thiadiazol-2-yl)morpholine?
(2S)-2-(2-chloro-4-fluorophenyl)-4-(5-methyl-1,3,4-thiadiazol-2-yl)morpholine has a molecular weight of 313.79 g/mol, XLogP of 3.22, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2-chloro-4-fluorophenyl)-4-(5-methyl-1,3,4-thiadiazol-2-yl)morpholine is sourced from PubChem (CID 125138040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).