8-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]-3-(pyrimidin-5-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione;8-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]-3-(pyrimidin-5-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione;8-[(1R)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]-3-(2-methoxyethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione;8-[(1S)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]-3-(2-methoxyethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

C82H98N18O12S2 — CID 160897399

About 8-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]-3-(pyrimidin-5-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione;8-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]-3-(pyrimidin-5-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione;8-[(1R)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]-3-(2-methoxyethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione;8-[(1S)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]-3-(2-methoxyethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

8-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]-3-(pyrimidin-5-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione;8-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]-3-(pyrimidin-5-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione;8-[(1R)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]-3-(2-methoxyethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione;8-[(1S)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]-3-(2-methoxyethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione (PubChem CID 160897399) has the molecular formula C82H98N18O12S2 and a molecular weight of 1591.93 g/mol. Its IUPAC name is 8-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]-3-(pyrimidin-5-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione;8-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]-3-(pyrimidin-5-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione;8-[(1R)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]-3-(2-methoxyethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione;8-[(1S)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]-3-(2-methoxyethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione.

Molecular Properties

• Compound Name: 8-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]-3-(pyrimidin-5-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione;8-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]-3-(pyrimidin-5-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione;8-[(1R)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]-3-(2-methoxyethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione;8-[(1S)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]-3-(2-methoxyethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• PubChem CID: 160897399
• Molecular Formula: C82H98N18O12S2
• Molecular Weight: 1591.93 g/mol
• Exact Mass: 1590.71
• IUPAC Name: 8-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]-3-(pyrimidin-5-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione;8-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]-3-(pyrimidin-5-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione;8-[(1R)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]-3-(2-methoxyethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione;8-[(1S)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]-3-(2-methoxyethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• SMILES: COCCN1C(=O)NC2(CCN([C@@H](C)c3ccc4c(c3)OCC4)CC2)C1=O.COCCN1C(=O)NC2(CCN([C@H](C)c3ccc4c(c3)OCC4)CC2)C1=O.C[C@@H](c1ccc2scnc2c1)N1CCC2(CC1)NC(=O)N(Cc1cncnc1)C2=O.C[C@H](c1ccc2scnc2c1)N1CCC2(CC1)NC(=O)N(Cc1cncnc1)C2=O
• InChI: InChI=1S/2C21H22N6O2S.2C20H27N3O4/c2*1-14(16-2-3-18-17(8-16)24-13-30-18)26-6-4-21(5-7-26)19(28)27(20(29)25-21)11-15-9-22-12-23-10-15;2*1-14(16-4-3-15-5-11-27-17(15)13-16)22-8-6-20(7-9-22)18(24)23(10-12-26-2)19(25)21-20/h2*2-3,8-10,12-14H,4-7,11H2,1H3,(H,25,29);2*3-4,13-14H,5-12H2,1-2H3,(H,21,25)/t4*14-/m1010/s1
• InChIKey: SPBAMFZJMZVJAB-MUOJINLPSA-N
• XLogP: 8.90
• TPSA: 324.86 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 24
• Rotatable Bonds: 18
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1591.93
LogP ≤ 5	8.90
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydantoin', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]-3-(pyrimidin-5-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione;8-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]-3-(pyrimidin-5-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione;8-[(1R)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]-3-(2-methoxyethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione;8-[(1S)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]-3-(2-methoxyethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?

The IUPAC name of 8-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]-3-(pyrimidin-5-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione;8-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]-3-(pyrimidin-5-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione;8-[(1R)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]-3-(2-methoxyethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione;8-[(1S)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]-3-(2-methoxyethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione (CID 160897399) is 8-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]-3-(pyrimidin-5-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione;8-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]-3-(pyrimidin-5-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione;8-[(1R)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]-3-(2-methoxyethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione;8-[(1S)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]-3-(2-methoxyethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione.

What is the SMILES notation for 8-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]-3-(pyrimidin-5-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione;8-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]-3-(pyrimidin-5-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione;8-[(1R)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]-3-(2-methoxyethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione;8-[(1S)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]-3-(2-methoxyethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?

The canonical SMILES for 8-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]-3-(pyrimidin-5-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione;8-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]-3-(pyrimidin-5-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione;8-[(1R)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]-3-(2-methoxyethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione;8-[(1S)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]-3-(2-methoxyethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione is COCCN1C(=O)NC2(CCN([C@@H](C)c3ccc4c(c3)OCC4)CC2)C1=O.COCCN1C(=O)NC2(CCN([C@H](C)c3ccc4c(c3)OCC4)CC2)C1=O.C[C@@H](c1ccc2scnc2c1)N1CCC2(CC1)NC(=O)N(Cc1cncnc1)C2=O.C[C@H](c1ccc2scnc2c1)N1CCC2(CC1)NC(=O)N(Cc1cncnc1)C2=O.

What is the InChIKey of 8-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]-3-(pyrimidin-5-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione;8-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]-3-(pyrimidin-5-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione;8-[(1R)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]-3-(2-methoxyethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione;8-[(1S)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]-3-(2-methoxyethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?

The InChIKey is SPBAMFZJMZVJAB-MUOJINLPSA-N. The full InChI is InChI=1S/2C21H22N6O2S.2C20H27N3O4/c2*1-14(16-2-3-18-17(8-16)24-13-30-18)26-6-4-21(5-7-26)19(28)27(20(29)25-21)11-15-9-22-12-23-10-15;2*1-14(16-4-3-15-5-11-27-17(15)13-16)22-8-6-20(7-9-22)18(24)23(10-12-26-2)19(25)21-20/h2*2-3,8-10,12-14H,4-7,11H2,1H3,(H,25,29);2*3-4,13-14H,5-12H2,1-2H3,(H,21,25)/t4*14-/m1010/s1.

What are the key properties of 8-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]-3-(pyrimidin-5-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione;8-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]-3-(pyrimidin-5-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione;8-[(1R)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]-3-(2-methoxyethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione;8-[(1S)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]-3-(2-methoxyethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?

8-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]-3-(pyrimidin-5-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione;8-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]-3-(pyrimidin-5-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione;8-[(1R)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]-3-(2-methoxyethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione;8-[(1S)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]-3-(2-methoxyethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione has a molecular weight of 1591.93 g/mol, XLogP of 8.90, 18 rotatable bonds, 4 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[(1R)-1-(1,3-benzothiazol-5-yl)ethyl]-3-(pyrimidin-5-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione;8-[(1S)-1-(1,3-benzothiazol-5-yl)ethyl]-3-(pyrimidin-5-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione;8-[(1R)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]-3-(2-methoxyethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione;8-[(1S)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]-3-(2-methoxyethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 160897399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).