(1'R,4R,10'S)-5'-[5-(3,3-difluoroazetidin-1-yl)-1,3-thiazol-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

C22H23F5N4O2S2 — CID 23571089

IUPAC(1'R,4R,10'S)-5'-[5-(3,3-difluoroazetidin-1-yl)-1,3-thiazol-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]2Cc2ccc(-c3ncc(N4CC(F)(F)C4)s3)cc2C1
InChIInChI=1S/C22H23F5N4O2S2/c23-20(24)9-30(10-20)18-8-28-19(34-18)14-2-1-13-6-16-3-4-17(7-15(13)5-14)21(16)11-31(12-22(25,26)27)35(32,33)29-21/h1-2,5,8,16-17,29H,3-4,6-7,9-12H2/t16-,17+,21+/m0/s1
InChIKeyLCCOXPCSWBVCMP-CSODHUTKSA-N
MW534.58 g/mol
LogP3.84
Rot. Bonds3

About (1'R,4R,10'S)-5'-[5-(3,3-difluoroazetidin-1-yl)-1,3-thiazol-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'R,4R,10'S)-5'-[5-(3,3-difluoroazetidin-1-yl)-1,3-thiazol-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 23571089) has the molecular formula C22H23F5N4O2S2 and a molecular weight of 534.58 g/mol. Its IUPAC name is (1'R,4R,10'S)-5'-[5-(3,3-difluoroazetidin-1-yl)-1,3-thiazol-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'R,4R,10'S)-5'-[5-(3,3-difluoroazetidin-1-yl)-1,3-thiazol-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 CID23571089
Molecular FormulaC22H23F5N4O2S2
Molecular Weight534.58 g/mol
Exact Mass534.12
IUPAC Name(1'R,4R,10'S)-5'-[5-(3,3-difluoroazetidin-1-yl)-1,3-thiazol-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]2Cc2ccc(-c3ncc(N4CC(F)(F)C4)s3)cc2C1
InChIInChI=1S/C22H23F5N4O2S2/c23-20(24)9-30(10-20)18-8-28-19(34-18)14-2-1-13-6-16-3-4-17(7-15(13)5-14)21(16)11-31(12-22(25,26)27)35(32,33)29-21/h1-2,5,8,16-17,29H,3-4,6-7,9-12H2/t16-,17+,21+/m0/s1
InChIKeyLCCOXPCSWBVCMP-CSODHUTKSA-N
XLogP3.84
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.58
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1'R,4R,10'S)-5'-[5-(3,3-difluoroazetidin-1-yl)-1,3-thiazol-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'R,4R,10'S)-5'-[5-(3,3-difluoroazetidin-1-yl)-1,3-thiazol-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'R,4R,10'S)-5'-[5-(3,3-difluoroazetidin-1-yl)-1,3-thiazol-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 23571089) is (1'R,4R,10'S)-5'-[5-(3,3-difluoroazetidin-1-yl)-1,3-thiazol-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'R,4R,10'S)-5'-[5-(3,3-difluoroazetidin-1-yl)-1,3-thiazol-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'R,4R,10'S)-5'-[5-(3,3-difluoroazetidin-1-yl)-1,3-thiazol-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]2Cc2ccc(-c3ncc(N4CC(F)(F)C4)s3)cc2C1.
What is the InChIKey of (1'R,4R,10'S)-5'-[5-(3,3-difluoroazetidin-1-yl)-1,3-thiazol-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 LCCOXPCSWBVCMP-CSODHUTKSA-N. The full InChI is InChI=1S/C22H23F5N4O2S2/c23-20(24)9-30(10-20)18-8-28-19(34-18)14-2-1-13-6-16-3-4-17(7-15(13)5-14)21(16)11-31(12-22(25,26)27)35(32,33)29-21/h1-2,5,8,16-17,29H,3-4,6-7,9-12H2/t16-,17+,21+/m0/s1.
What are the key properties of (1'R,4R,10'S)-5'-[5-(3,3-difluoroazetidin-1-yl)-1,3-thiazol-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'R,4R,10'S)-5'-[5-(3,3-difluoroazetidin-1-yl)-1,3-thiazol-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 534.58 g/mol, XLogP of 3.84, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1'R,4R,10'S)-5'-[5-(3,3-difluoroazetidin-1-yl)-1,3-thiazol-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 23571089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).