5-fluoro-3-[(1S)-1-isoquinolin-8-ylethyl]-2-oxo-N-(1,2,4-thiadiazol-5-yl)-1,3-benzoxazole-6-sulfonamide

C20H14FN5O4S2 — CID 71556481

IUPAC5-fluoro-3-[(1S)-1-isoquinolin-8-ylethyl]-2-oxo-N-(1,2,4-thiadiazol-5-yl)-1,3-benzoxazole-6-sulfonamide
SMILESC[C@@H](c1cccc2ccncc12)n1c(=O)oc2cc(S(=O)(=O)Nc3ncns3)c(F)cc21
InChIInChI=1S/C20H14FN5O4S2/c1-11(13-4-2-3-12-5-6-22-9-14(12)13)26-16-7-15(21)18(8-17(16)30-20(26)27)32(28,29)25-19-23-10-24-31-19/h2-11H,1H3,(H,23,24,25)/t11-/m0/s1
InChIKeyUNMHOFFMUJIHMT-NSHDSACASA-N
MW471.50 g/mol
LogP3.54
Rot. Bonds5

About 5-fluoro-3-[(1S)-1-isoquinolin-8-ylethyl]-2-oxo-N-(1,2,4-thiadiazol-5-yl)-1,3-benzoxazole-6-sulfonamide

5-fluoro-3-[(1S)-1-isoquinolin-8-ylethyl]-2-oxo-N-(1,2,4-thiadiazol-5-yl)-1,3-benzoxazole-6-sulfonamide (PubChem CID 71556481) has the molecular formula C20H14FN5O4S2 and a molecular weight of 471.50 g/mol. Its IUPAC name is 5-fluoro-3-[(1S)-1-isoquinolin-8-ylethyl]-2-oxo-N-(1,2,4-thiadiazol-5-yl)-1,3-benzoxazole-6-sulfonamide.

Molecular Properties

Compound Name5-fluoro-3-[(1S)-1-isoquinolin-8-ylethyl]-2-oxo-N-(1,2,4-thiadiazol-5-yl)-1,3-benzoxazole-6-sulfonamide
PubChem CID71556481
Molecular FormulaC20H14FN5O4S2
Molecular Weight471.50 g/mol
Exact Mass471.05
IUPAC Name5-fluoro-3-[(1S)-1-isoquinolin-8-ylethyl]-2-oxo-N-(1,2,4-thiadiazol-5-yl)-1,3-benzoxazole-6-sulfonamide
SMILESC[C@@H](c1cccc2ccncc12)n1c(=O)oc2cc(S(=O)(=O)Nc3ncns3)c(F)cc21
InChIInChI=1S/C20H14FN5O4S2/c1-11(13-4-2-3-12-5-6-22-9-14(12)13)26-16-7-15(21)18(8-17(16)30-20(26)27)32(28,29)25-19-23-10-24-31-19/h2-11H,1H3,(H,23,24,25)/t11-/m0/s1
InChIKeyUNMHOFFMUJIHMT-NSHDSACASA-N
XLogP3.54
TPSA119.98 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.50
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-3-[(1S)-1-isoquinolin-8-ylethyl]-2-oxo-N-(1,2,4-thiadiazol-5-yl)-1,3-benzoxazole-6-sulfonamide?
The IUPAC name of 5-fluoro-3-[(1S)-1-isoquinolin-8-ylethyl]-2-oxo-N-(1,2,4-thiadiazol-5-yl)-1,3-benzoxazole-6-sulfonamide (CID 71556481) is 5-fluoro-3-[(1S)-1-isoquinolin-8-ylethyl]-2-oxo-N-(1,2,4-thiadiazol-5-yl)-1,3-benzoxazole-6-sulfonamide.
What is the SMILES notation for 5-fluoro-3-[(1S)-1-isoquinolin-8-ylethyl]-2-oxo-N-(1,2,4-thiadiazol-5-yl)-1,3-benzoxazole-6-sulfonamide?
The canonical SMILES for 5-fluoro-3-[(1S)-1-isoquinolin-8-ylethyl]-2-oxo-N-(1,2,4-thiadiazol-5-yl)-1,3-benzoxazole-6-sulfonamide is C[C@@H](c1cccc2ccncc12)n1c(=O)oc2cc(S(=O)(=O)Nc3ncns3)c(F)cc21.
What is the InChIKey of 5-fluoro-3-[(1S)-1-isoquinolin-8-ylethyl]-2-oxo-N-(1,2,4-thiadiazol-5-yl)-1,3-benzoxazole-6-sulfonamide?
The InChIKey is UNMHOFFMUJIHMT-NSHDSACASA-N. The full InChI is InChI=1S/C20H14FN5O4S2/c1-11(13-4-2-3-12-5-6-22-9-14(12)13)26-16-7-15(21)18(8-17(16)30-20(26)27)32(28,29)25-19-23-10-24-31-19/h2-11H,1H3,(H,23,24,25)/t11-/m0/s1.
What are the key properties of 5-fluoro-3-[(1S)-1-isoquinolin-8-ylethyl]-2-oxo-N-(1,2,4-thiadiazol-5-yl)-1,3-benzoxazole-6-sulfonamide?
5-fluoro-3-[(1S)-1-isoquinolin-8-ylethyl]-2-oxo-N-(1,2,4-thiadiazol-5-yl)-1,3-benzoxazole-6-sulfonamide has a molecular weight of 471.50 g/mol, XLogP of 3.54, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-3-[(1S)-1-isoquinolin-8-ylethyl]-2-oxo-N-(1,2,4-thiadiazol-5-yl)-1,3-benzoxazole-6-sulfonamide is sourced from PubChem (CID 71556481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).