3-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-5,6,7,8-tetrahydro-1H-quinoxalin-2-one

C16H14FN5OS2 — CID 166356866

IUPAC3-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-5,6,7,8-tetrahydro-1H-quinoxalin-2-one
SMILESO=c1[nH]c2c(nc1Sc1nnc(Nc3ccccc3F)s1)CCCC2
InChIInChI=1S/C16H14FN5OS2/c17-9-5-1-2-6-10(9)20-15-21-22-16(25-15)24-14-13(23)18-11-7-3-4-8-12(11)19-14/h1-2,5-6H,3-4,7-8H2,(H,18,23)(H,20,21)
InChIKeyUGPOWCPSYQURQM-UHFFFAOYSA-N
MW375.45 g/mol
LogP3.53
Rot. Bonds4

About 3-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-5,6,7,8-tetrahydro-1H-quinoxalin-2-one

3-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-5,6,7,8-tetrahydro-1H-quinoxalin-2-one (PubChem CID 166356866) has the molecular formula C16H14FN5OS2 and a molecular weight of 375.45 g/mol. Its IUPAC name is 3-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-5,6,7,8-tetrahydro-1H-quinoxalin-2-one.

Molecular Properties

Compound Name3-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-5,6,7,8-tetrahydro-1H-quinoxalin-2-one
PubChem CID166356866
Molecular FormulaC16H14FN5OS2
Molecular Weight375.45 g/mol
Exact Mass375.06
IUPAC Name3-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-5,6,7,8-tetrahydro-1H-quinoxalin-2-one
SMILESO=c1[nH]c2c(nc1Sc1nnc(Nc3ccccc3F)s1)CCCC2
InChIInChI=1S/C16H14FN5OS2/c17-9-5-1-2-6-10(9)20-15-21-22-16(25-15)24-14-13(23)18-11-7-3-4-8-12(11)19-14/h1-2,5-6H,3-4,7-8H2,(H,18,23)(H,20,21)
InChIKeyUGPOWCPSYQURQM-UHFFFAOYSA-N
XLogP3.53
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-5,6,7,8-tetrahydro-1H-quinoxalin-2-one?
The IUPAC name of 3-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-5,6,7,8-tetrahydro-1H-quinoxalin-2-one (CID 166356866) is 3-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-5,6,7,8-tetrahydro-1H-quinoxalin-2-one.
What is the SMILES notation for 3-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-5,6,7,8-tetrahydro-1H-quinoxalin-2-one?
The canonical SMILES for 3-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-5,6,7,8-tetrahydro-1H-quinoxalin-2-one is O=c1[nH]c2c(nc1Sc1nnc(Nc3ccccc3F)s1)CCCC2.
What is the InChIKey of 3-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-5,6,7,8-tetrahydro-1H-quinoxalin-2-one?
The InChIKey is UGPOWCPSYQURQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FN5OS2/c17-9-5-1-2-6-10(9)20-15-21-22-16(25-15)24-14-13(23)18-11-7-3-4-8-12(11)19-14/h1-2,5-6H,3-4,7-8H2,(H,18,23)(H,20,21).
What are the key properties of 3-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-5,6,7,8-tetrahydro-1H-quinoxalin-2-one?
3-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-5,6,7,8-tetrahydro-1H-quinoxalin-2-one has a molecular weight of 375.45 g/mol, XLogP of 3.53, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-5,6,7,8-tetrahydro-1H-quinoxalin-2-one is sourced from PubChem (CID 166356866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).