4-[5-[5-[(2,6-dichloro-3-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]pyrazin-2-yl]morpholine

C17H14Cl2FN5OS2 — CID 170925299

IUPAC4-[5-[5-[(2,6-dichloro-3-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]pyrazin-2-yl]morpholine
SMILESFc1ccc(Cl)c(CSc2nnc(-c3cnc(N4CCOCC4)cn3)s2)c1Cl
InChIInChI=1S/C17H14Cl2FN5OS2/c18-11-1-2-12(20)15(19)10(11)9-27-17-24-23-16(28-17)13-7-22-14(8-21-13)25-3-5-26-6-4-25/h1-2,7-8H,3-6,9H2
InChIKeyFOCBQVVJMXRKBA-UHFFFAOYSA-N
MW458.37 g/mol
LogP4.57
Rot. Bonds5

About 4-[5-[5-[(2,6-dichloro-3-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]pyrazin-2-yl]morpholine

4-[5-[5-[(2,6-dichloro-3-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]pyrazin-2-yl]morpholine (PubChem CID 170925299) has the molecular formula C17H14Cl2FN5OS2 and a molecular weight of 458.37 g/mol. Its IUPAC name is 4-[5-[5-[(2,6-dichloro-3-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]pyrazin-2-yl]morpholine.

Molecular Properties

Compound Name4-[5-[5-[(2,6-dichloro-3-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]pyrazin-2-yl]morpholine
PubChem CID170925299
Molecular FormulaC17H14Cl2FN5OS2
Molecular Weight458.37 g/mol
Exact Mass457.00
IUPAC Name4-[5-[5-[(2,6-dichloro-3-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]pyrazin-2-yl]morpholine
SMILESFc1ccc(Cl)c(CSc2nnc(-c3cnc(N4CCOCC4)cn3)s2)c1Cl
InChIInChI=1S/C17H14Cl2FN5OS2/c18-11-1-2-12(20)15(19)10(11)9-27-17-24-23-16(28-17)13-7-22-14(8-21-13)25-3-5-26-6-4-25/h1-2,7-8H,3-6,9H2
InChIKeyFOCBQVVJMXRKBA-UHFFFAOYSA-N
XLogP4.57
TPSA64.03 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.37
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[5-[(2,6-dichloro-3-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]pyrazin-2-yl]morpholine?
The IUPAC name of 4-[5-[5-[(2,6-dichloro-3-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]pyrazin-2-yl]morpholine (CID 170925299) is 4-[5-[5-[(2,6-dichloro-3-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]pyrazin-2-yl]morpholine.
What is the SMILES notation for 4-[5-[5-[(2,6-dichloro-3-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]pyrazin-2-yl]morpholine?
The canonical SMILES for 4-[5-[5-[(2,6-dichloro-3-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]pyrazin-2-yl]morpholine is Fc1ccc(Cl)c(CSc2nnc(-c3cnc(N4CCOCC4)cn3)s2)c1Cl.
What is the InChIKey of 4-[5-[5-[(2,6-dichloro-3-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]pyrazin-2-yl]morpholine?
The InChIKey is FOCBQVVJMXRKBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Cl2FN5OS2/c18-11-1-2-12(20)15(19)10(11)9-27-17-24-23-16(28-17)13-7-22-14(8-21-13)25-3-5-26-6-4-25/h1-2,7-8H,3-6,9H2.
What are the key properties of 4-[5-[5-[(2,6-dichloro-3-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]pyrazin-2-yl]morpholine?
4-[5-[5-[(2,6-dichloro-3-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]pyrazin-2-yl]morpholine has a molecular weight of 458.37 g/mol, XLogP of 4.57, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[5-[(2,6-dichloro-3-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]pyrazin-2-yl]morpholine is sourced from PubChem (CID 170925299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).