(1'R,4R,10'S)-5'-[5-(1,2,3,6-tetrahydropyridin-4-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

C24H27F3N4O2S2 — CID 71121149

About (1'R,4R,10'S)-5'-[5-(1,2,3,6-tetrahydropyridin-4-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-(1,2,3,6-tetrahydropyridin-4-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 71121149) has the molecular formula C24H27F3N4O2S2 and a molecular weight of 524.63 g/mol. Its IUPAC name is (1'R,4R,10'S)-5'-[5-(1,2,3,6-tetrahydropyridin-4-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-(1,2,3,6-tetrahydropyridin-4-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: 71121149
• Molecular Formula: C24H27F3N4O2S2
• Molecular Weight: 524.63 g/mol
• Exact Mass: 524.15
• IUPAC Name: (1'R,4R,10'S)-5'-[5-(1,2,3,6-tetrahydropyridin-4-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
• SMILES: O=S1(=O)N[C@@]2(CN1CC(F)(F)F)[C@@H]1CC[C@H]2Cc2ccc(-c3ncc(C4=CCNCC4)s3)cc2C1
• InChI: InChI=1S/C24H27F3N4O2S2/c25-24(26,27)14-31-13-23(30-35(31,32)33)19-3-4-20(23)11-18-9-17(2-1-16(18)10-19)22-29-12-21(34-22)15-5-7-28-8-6-15/h1-2,5,9,12,19-20,28,30H,3-4,6-8,10-11,13-14H2/t19-,20+,23+/m0/s1
• InChIKey: RMNVFYLBVNXVLO-MIZPHKNDSA-N
• XLogP: 3.76
• TPSA: 74.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.63
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (1'R,4R,10'S)-5'-[5-(1,2,3,6-tetrahydropyridin-4-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-(1,2,3,6-tetrahydropyridin-4-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 71121149) is (1'R,4R,10'S)-5'-[5-(1,2,3,6-tetrahydropyridin-4-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-(1,2,3,6-tetrahydropyridin-4-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-(1,2,3,6-tetrahydropyridin-4-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(C4=CCNCC4)s3)cc2C1.

What is the InChIKey of (1'R,4R,10'S)-5'-[5-(1,2,3,6-tetrahydropyridin-4-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 RMNVFYLBVNXVLO-MIZPHKNDSA-N. The full InChI is InChI=1S/C24H27F3N4O2S2/c25-24(26,27)14-31-13-23(30-35(31,32)33)19-3-4-20(23)11-18-9-17(2-1-16(18)10-19)22-29-12-21(34-22)15-5-7-28-8-6-15/h1-2,5,9,12,19-20,28,30H,3-4,6-8,10-11,13-14H2/t19-,20+,23+/m0/s1.

What are the key properties of (1'R,4R,10'S)-5'-[5-(1,2,3,6-tetrahydropyridin-4-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-(1,2,3,6-tetrahydropyridin-4-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 524.63 g/mol, XLogP of 3.76, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1'R,4R,10'S)-5'-[5-(1,2,3,6-tetrahydropyridin-4-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 71121149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).