(1'S,4R,10'R)-5'-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)-2-(2,2,2-trifluoroethyl)spiro[1,2,5-thiadiazolidine-4,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene] 1,1-dioxide

C23H22F3N5O2S2 — CID 58631381

IUPAC(1'S,4R,10'R)-5'-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)-2-(2,2,2-trifluoroethyl)spiro[1,2,5-thiadiazolidine-4,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene] 1,1-dioxide
SMILESO=S1(=O)N[C@]2(CN1CC(F)(F)F)[C@@H]1CC[C@H]2Cc2cc(-c3nnc(-c4ccccn4)s3)ccc2C1
InChIInChI=1S/C23H22F3N5O2S2/c24-23(25,26)13-31-12-22(30-35(31,32)33)17-6-7-18(22)11-16-9-15(5-4-14(16)10-17)20-28-29-21(34-20)19-3-1-2-8-27-19/h1-5,8-9,17-18,30H,6-7,10-13H2/t17-,18+,22-/m1/s1
InChIKeyODMLTSPSAYITLR-KGVIQGDOSA-N
MW521.59 g/mol
LogP3.84
Rot. Bonds3

About (1'S,4R,10'R)-5'-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)-2-(2,2,2-trifluoroethyl)spiro[1,2,5-thiadiazolidine-4,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene] 1,1-dioxide

(1'S,4R,10'R)-5'-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)-2-(2,2,2-trifluoroethyl)spiro[1,2,5-thiadiazolidine-4,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene] 1,1-dioxide (PubChem CID 58631381) has the molecular formula C23H22F3N5O2S2 and a molecular weight of 521.59 g/mol. Its IUPAC name is (1'S,4R,10'R)-5'-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)-2-(2,2,2-trifluoroethyl)spiro[1,2,5-thiadiazolidine-4,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene] 1,1-dioxide.

Molecular Properties

Compound Name(1'S,4R,10'R)-5'-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)-2-(2,2,2-trifluoroethyl)spiro[1,2,5-thiadiazolidine-4,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene] 1,1-dioxide
PubChem CID58631381
Molecular FormulaC23H22F3N5O2S2
Molecular Weight521.59 g/mol
Exact Mass521.12
IUPAC Name(1'S,4R,10'R)-5'-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)-2-(2,2,2-trifluoroethyl)spiro[1,2,5-thiadiazolidine-4,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene] 1,1-dioxide
SMILESO=S1(=O)N[C@]2(CN1CC(F)(F)F)[C@@H]1CC[C@H]2Cc2cc(-c3nnc(-c4ccccn4)s3)ccc2C1
InChIInChI=1S/C23H22F3N5O2S2/c24-23(25,26)13-31-12-22(30-35(31,32)33)17-6-7-18(22)11-16-9-15(5-4-14(16)10-17)20-28-29-21(34-20)19-3-1-2-8-27-19/h1-5,8-9,17-18,30H,6-7,10-13H2/t17-,18+,22-/m1/s1
InChIKeyODMLTSPSAYITLR-KGVIQGDOSA-N
XLogP3.84
TPSA88.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.59
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (1'S,4R,10'R)-5'-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)-2-(2,2,2-trifluoroethyl)spiro[1,2,5-thiadiazolidine-4,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene] 1,1-dioxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1'S,4R,10'R)-5'-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)-2-(2,2,2-trifluoroethyl)spiro[1,2,5-thiadiazolidine-4,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene] 1,1-dioxide?
The IUPAC name of (1'S,4R,10'R)-5'-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)-2-(2,2,2-trifluoroethyl)spiro[1,2,5-thiadiazolidine-4,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene] 1,1-dioxide (CID 58631381) is (1'S,4R,10'R)-5'-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)-2-(2,2,2-trifluoroethyl)spiro[1,2,5-thiadiazolidine-4,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene] 1,1-dioxide.
What is the SMILES notation for (1'S,4R,10'R)-5'-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)-2-(2,2,2-trifluoroethyl)spiro[1,2,5-thiadiazolidine-4,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene] 1,1-dioxide?
The canonical SMILES for (1'S,4R,10'R)-5'-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)-2-(2,2,2-trifluoroethyl)spiro[1,2,5-thiadiazolidine-4,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene] 1,1-dioxide is O=S1(=O)N[C@]2(CN1CC(F)(F)F)[C@@H]1CC[C@H]2Cc2cc(-c3nnc(-c4ccccn4)s3)ccc2C1.
What is the InChIKey of (1'S,4R,10'R)-5'-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)-2-(2,2,2-trifluoroethyl)spiro[1,2,5-thiadiazolidine-4,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene] 1,1-dioxide?
The InChIKey is ODMLTSPSAYITLR-KGVIQGDOSA-N. The full InChI is InChI=1S/C23H22F3N5O2S2/c24-23(25,26)13-31-12-22(30-35(31,32)33)17-6-7-18(22)11-16-9-15(5-4-14(16)10-17)20-28-29-21(34-20)19-3-1-2-8-27-19/h1-5,8-9,17-18,30H,6-7,10-13H2/t17-,18+,22-/m1/s1.
What are the key properties of (1'S,4R,10'R)-5'-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)-2-(2,2,2-trifluoroethyl)spiro[1,2,5-thiadiazolidine-4,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene] 1,1-dioxide?
(1'S,4R,10'R)-5'-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)-2-(2,2,2-trifluoroethyl)spiro[1,2,5-thiadiazolidine-4,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene] 1,1-dioxide has a molecular weight of 521.59 g/mol, XLogP of 3.84, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1'S,4R,10'R)-5'-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)-2-(2,2,2-trifluoroethyl)spiro[1,2,5-thiadiazolidine-4,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene] 1,1-dioxide is sourced from PubChem (CID 58631381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).