8-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]-3-(4-fluorophenyl)-1,3,8-triazaspiro[4.5]decan-2-one;8-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]-3-(4-fluorophenyl)-1,3,8-triazaspiro[4.5]decan-2-one;8-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]-3-pyrimidin-5-yl-1,3,8-triazaspiro[4.5]decan-2-one;8-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]-3-pyrimidin-5-yl-1,3,8-triazaspiro[4.5]decan-2-one

C84H90F2N20O4S4 — CID 159325192

About 8-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]-3-(4-fluorophenyl)-1,3,8-triazaspiro[4.5]decan-2-one;8-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]-3-(4-fluorophenyl)-1,3,8-triazaspiro[4.5]decan-2-one;8-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]-3-pyrimidin-5-yl-1,3,8-triazaspiro[4.5]decan-2-one;8-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]-3-pyrimidin-5-yl-1,3,8-triazaspiro[4.5]decan-2-one

8-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]-3-(4-fluorophenyl)-1,3,8-triazaspiro[4.5]decan-2-one;8-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]-3-(4-fluorophenyl)-1,3,8-triazaspiro[4.5]decan-2-one;8-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]-3-pyrimidin-5-yl-1,3,8-triazaspiro[4.5]decan-2-one;8-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]-3-pyrimidin-5-yl-1,3,8-triazaspiro[4.5]decan-2-one (PubChem CID 159325192) has the molecular formula C84H90F2N20O4S4 and a molecular weight of 1610.04 g/mol. Its IUPAC name is 8-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]-3-(4-fluorophenyl)-1,3,8-triazaspiro[4.5]decan-2-one;8-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]-3-(4-fluorophenyl)-1,3,8-triazaspiro[4.5]decan-2-one;8-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]-3-pyrimidin-5-yl-1,3,8-triazaspiro[4.5]decan-2-one;8-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]-3-pyrimidin-5-yl-1,3,8-triazaspiro[4.5]decan-2-one.

Molecular Properties

• Compound Name: 8-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]-3-(4-fluorophenyl)-1,3,8-triazaspiro[4.5]decan-2-one;8-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]-3-(4-fluorophenyl)-1,3,8-triazaspiro[4.5]decan-2-one;8-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]-3-pyrimidin-5-yl-1,3,8-triazaspiro[4.5]decan-2-one;8-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]-3-pyrimidin-5-yl-1,3,8-triazaspiro[4.5]decan-2-one
• PubChem CID: 159325192
• Molecular Formula: C84H90F2N20O4S4
• Molecular Weight: 1610.04 g/mol
• Exact Mass: 1608.63
• IUPAC Name: 8-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]-3-(4-fluorophenyl)-1,3,8-triazaspiro[4.5]decan-2-one;8-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]-3-(4-fluorophenyl)-1,3,8-triazaspiro[4.5]decan-2-one;8-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]-3-pyrimidin-5-yl-1,3,8-triazaspiro[4.5]decan-2-one;8-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]-3-pyrimidin-5-yl-1,3,8-triazaspiro[4.5]decan-2-one
• SMILES: C[C@@H](c1ccc2scnc2c1)N1CCC2(CC1)CN(c1ccc(F)cc1)C(=O)N2.C[C@@H](c1ccc2scnc2c1)N1CCC2(CC1)CN(c1cncnc1)C(=O)N2.C[C@H](c1ccc2scnc2c1)N1CCC2(CC1)CN(c1ccc(F)cc1)C(=O)N2.C[C@H](c1ccc2scnc2c1)N1CCC2(CC1)CN(c1cncnc1)C(=O)N2
• InChI: InChI=1S/2C22H23FN4OS.2C20H22N6OS/c2*1-15(16-2-7-20-19(12-16)24-14-29-20)26-10-8-22(9-11-26)13-27(21(28)25-22)18-5-3-17(23)4-6-18;2*1-14(15-2-3-18-17(8-15)23-13-28-18)25-6-4-20(5-7-25)11-26(19(27)24-20)16-9-21-12-22-10-16/h2*2-7,12,14-15H,8-11,13H2,1H3,(H,25,28);2*2-3,8-10,12-14H,4-7,11H2,1H3,(H,24,27)/t2*15-;2*14-/m1010/s1
• InChIKey: LEGQWLJAGCOETF-ROLFNJROSA-N
• XLogP: 15.55
• TPSA: 245.44 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 20
• Rotatable Bonds: 12
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1610.04
LogP ≤ 5	15.55
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

What is the IUPAC name of 8-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]-3-(4-fluorophenyl)-1,3,8-triazaspiro[4.5]decan-2-one;8-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]-3-(4-fluorophenyl)-1,3,8-triazaspiro[4.5]decan-2-one;8-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]-3-pyrimidin-5-yl-1,3,8-triazaspiro[4.5]decan-2-one;8-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]-3-pyrimidin-5-yl-1,3,8-triazaspiro[4.5]decan-2-one?

The IUPAC name of 8-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]-3-(4-fluorophenyl)-1,3,8-triazaspiro[4.5]decan-2-one;8-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]-3-(4-fluorophenyl)-1,3,8-triazaspiro[4.5]decan-2-one;8-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]-3-pyrimidin-5-yl-1,3,8-triazaspiro[4.5]decan-2-one;8-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]-3-pyrimidin-5-yl-1,3,8-triazaspiro[4.5]decan-2-one (CID 159325192) is 8-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]-3-(4-fluorophenyl)-1,3,8-triazaspiro[4.5]decan-2-one;8-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]-3-(4-fluorophenyl)-1,3,8-triazaspiro[4.5]decan-2-one;8-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]-3-pyrimidin-5-yl-1,3,8-triazaspiro[4.5]decan-2-one;8-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]-3-pyrimidin-5-yl-1,3,8-triazaspiro[4.5]decan-2-one.

What is the SMILES notation for 8-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]-3-(4-fluorophenyl)-1,3,8-triazaspiro[4.5]decan-2-one;8-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]-3-(4-fluorophenyl)-1,3,8-triazaspiro[4.5]decan-2-one;8-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]-3-pyrimidin-5-yl-1,3,8-triazaspiro[4.5]decan-2-one;8-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]-3-pyrimidin-5-yl-1,3,8-triazaspiro[4.5]decan-2-one?

The canonical SMILES for 8-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]-3-(4-fluorophenyl)-1,3,8-triazaspiro[4.5]decan-2-one;8-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]-3-(4-fluorophenyl)-1,3,8-triazaspiro[4.5]decan-2-one;8-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]-3-pyrimidin-5-yl-1,3,8-triazaspiro[4.5]decan-2-one;8-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]-3-pyrimidin-5-yl-1,3,8-triazaspiro[4.5]decan-2-one is C[C@@H](c1ccc2scnc2c1)N1CCC2(CC1)CN(c1ccc(F)cc1)C(=O)N2.C[C@@H](c1ccc2scnc2c1)N1CCC2(CC1)CN(c1cncnc1)C(=O)N2.C[C@H](c1ccc2scnc2c1)N1CCC2(CC1)CN(c1ccc(F)cc1)C(=O)N2.C[C@H](c1ccc2scnc2c1)N1CCC2(CC1)CN(c1cncnc1)C(=O)N2.

What is the InChIKey of 8-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]-3-(4-fluorophenyl)-1,3,8-triazaspiro[4.5]decan-2-one;8-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]-3-(4-fluorophenyl)-1,3,8-triazaspiro[4.5]decan-2-one;8-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]-3-pyrimidin-5-yl-1,3,8-triazaspiro[4.5]decan-2-one;8-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]-3-pyrimidin-5-yl-1,3,8-triazaspiro[4.5]decan-2-one?

The InChIKey is LEGQWLJAGCOETF-ROLFNJROSA-N. The full InChI is InChI=1S/2C22H23FN4OS.2C20H22N6OS/c2*1-15(16-2-7-20-19(12-16)24-14-29-20)26-10-8-22(9-11-26)13-27(21(28)25-22)18-5-3-17(23)4-6-18;2*1-14(15-2-3-18-17(8-15)23-13-28-18)25-6-4-20(5-7-25)11-26(19(27)24-20)16-9-21-12-22-10-16/h2*2-7,12,14-15H,8-11,13H2,1H3,(H,25,28);2*2-3,8-10,12-14H,4-7,11H2,1H3,(H,24,27)/t2*15-;2*14-/m1010/s1.

What are the key properties of 8-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]-3-(4-fluorophenyl)-1,3,8-triazaspiro[4.5]decan-2-one;8-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]-3-(4-fluorophenyl)-1,3,8-triazaspiro[4.5]decan-2-one;8-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]-3-pyrimidin-5-yl-1,3,8-triazaspiro[4.5]decan-2-one;8-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]-3-pyrimidin-5-yl-1,3,8-triazaspiro[4.5]decan-2-one?

8-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]-3-(4-fluorophenyl)-1,3,8-triazaspiro[4.5]decan-2-one;8-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]-3-(4-fluorophenyl)-1,3,8-triazaspiro[4.5]decan-2-one;8-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]-3-pyrimidin-5-yl-1,3,8-triazaspiro[4.5]decan-2-one;8-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]-3-pyrimidin-5-yl-1,3,8-triazaspiro[4.5]decan-2-one has a molecular weight of 1610.04 g/mol, XLogP of 15.55, 12 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]-3-(4-fluorophenyl)-1,3,8-triazaspiro[4.5]decan-2-one;8-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]-3-(4-fluorophenyl)-1,3,8-triazaspiro[4.5]decan-2-one;8-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]-3-pyrimidin-5-yl-1,3,8-triazaspiro[4.5]decan-2-one;8-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]-3-pyrimidin-5-yl-1,3,8-triazaspiro[4.5]decan-2-one is sourced from PubChem (CID 159325192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).