(1R)-1-[4-(1,3-benzothiazol-2-ylamino)-1-adamantyl]-2-[(5S)-6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl]ethanol;1-[4-(1,3-benzothiazol-2-ylamino)-1-adamantyl]-2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethanol;tert-butyl 5-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-2-azatricyclo[3.3.1.13,7]decane-2-carboxylate;2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-[2-(5-phenyl-1,3-oxazol-2-yl)-2-azatricyclo[3.3.1.13,7]decan-5-yl]ethanol

C114H119F4N15O7S2 — CID 158983365

About (1R)-1-[4-(1,3-benzothiazol-2-ylamino)-1-adamantyl]-2-[(5S)-6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl]ethanol;1-[4-(1,3-benzothiazol-2-ylamino)-1-adamantyl]-2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethanol;tert-butyl 5-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-2-azatricyclo[3.3.1.13,7]decane-2-carboxylate;2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-[2-(5-phenyl-1,3-oxazol-2-yl)-2-azatricyclo[3.3.1.13,7]decan-5-yl]ethanol

(1R)-1-[4-(1,3-benzothiazol-2-ylamino)-1-adamantyl]-2-[(5S)-6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl]ethanol;1-[4-(1,3-benzothiazol-2-ylamino)-1-adamantyl]-2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethanol;tert-butyl 5-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-2-azatricyclo[3.3.1.13,7]decane-2-carboxylate;2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-[2-(5-phenyl-1,3-oxazol-2-yl)-2-azatricyclo[3.3.1.13,7]decan-5-yl]ethanol (PubChem CID 158983365) has the molecular formula C114H119F4N15O7S2 and a molecular weight of 1951.43 g/mol. Its IUPAC name is (1R)-1-[4-(1,3-benzothiazol-2-ylamino)-1-adamantyl]-2-[(5S)-6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl]ethanol;1-[4-(1,3-benzothiazol-2-ylamino)-1-adamantyl]-2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethanol;tert-butyl 5-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-2-azatricyclo[3.3.1.13,7]decane-2-carboxylate;2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-[2-(5-phenyl-1,3-oxazol-2-yl)-2-azatricyclo[3.3.1.13,7]decan-5-yl]ethanol.

Molecular Properties

• Compound Name: (1R)-1-[4-(1,3-benzothiazol-2-ylamino)-1-adamantyl]-2-[(5S)-6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl]ethanol;1-[4-(1,3-benzothiazol-2-ylamino)-1-adamantyl]-2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethanol;tert-butyl 5-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-2-azatricyclo[3.3.1.13,7]decane-2-carboxylate;2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-[2-(5-phenyl-1,3-oxazol-2-yl)-2-azatricyclo[3.3.1.13,7]decan-5-yl]ethanol
• PubChem CID: 158983365
• Molecular Formula: C114H119F4N15O7S2
• Molecular Weight: 1951.43 g/mol
• Exact Mass: 1949.88
• IUPAC Name: (1R)-1-[4-(1,3-benzothiazol-2-ylamino)-1-adamantyl]-2-[(5S)-6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl]ethanol;1-[4-(1,3-benzothiazol-2-ylamino)-1-adamantyl]-2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethanol;tert-butyl 5-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-2-azatricyclo[3.3.1.13,7]decane-2-carboxylate;2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-[2-(5-phenyl-1,3-oxazol-2-yl)-2-azatricyclo[3.3.1.13,7]decan-5-yl]ethanol
• SMILES: CC(C)(C)OC(=O)N1C2CC3CC1CC(C(O)CC1c4c(F)cccc4-c4cncn41)(C3)C2.OC(CC1c2c(F)cccc2-c2cncn21)C12CC3CC(C1)C(Nc1nc4ccccc4s1)C(C3)C2.OC(CC1c2c(F)cccc2-c2cncn21)C12CC3CC(C1)N(c1ncc(-c4ccccc4)o1)C(C3)C2.O[C@H](C[C@H]1c2c(F)cccc2-c2cncn21)C12CC3CC(C1)C(Nc1nc4ccccc4s1)C(C3)C2
• InChI: InChI=1S/C30H29FN4O2.2C29H29FN4OS.C26H32FN3O3/c31-23-8-4-7-22-25-15-32-17-34(25)24(28(22)23)11-27(36)30-12-18-9-20(13-30)35(21(10-18)14-30)29-33-16-26(37-29)19-5-2-1-3-6-19;2*30-20-5-3-4-19-23-14-31-15-34(23)22(26(19)20)10-25(35)29-11-16-8-17(12-29)27(18(9-16)13-29)33-28-32-21-6-1-2-7-24(21)36-28;1-25(2,3)33-24(32)30-16-7-15-8-17(30)12-26(10-15,11-16)22(31)9-20-23-18(5-4-6-19(23)27)21-13-28-14-29(20)21/h1-8,15-18,20-21,24,27,36H,9-14H2;2*1-7,14-18,22,25,27,35H,8-13H2,(H,32,33);4-6,13-17,20,22,31H,7-12H2,1-3H3/t;16?,17?,18?,22-,25+,27?,29?;;/m.0../s1
• InChIKey: JPGQKLLVUFVIFO-JRHVMXNCSA-N
• XLogP: 23.27
• TPSA: 260.85 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 23
• Rotatable Bonds: 18
• Heavy Atoms: 142
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1951.43
LogP ≤ 5	23.27
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	23

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[4-(1,3-benzothiazol-2-ylamino)-1-adamantyl]-2-[(5S)-6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl]ethanol;1-[4-(1,3-benzothiazol-2-ylamino)-1-adamantyl]-2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethanol;tert-butyl 5-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-2-azatricyclo[3.3.1.13,7]decane-2-carboxylate;2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-[2-(5-phenyl-1,3-oxazol-2-yl)-2-azatricyclo[3.3.1.13,7]decan-5-yl]ethanol?

The IUPAC name of (1R)-1-[4-(1,3-benzothiazol-2-ylamino)-1-adamantyl]-2-[(5S)-6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl]ethanol;1-[4-(1,3-benzothiazol-2-ylamino)-1-adamantyl]-2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethanol;tert-butyl 5-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-2-azatricyclo[3.3.1.13,7]decane-2-carboxylate;2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-[2-(5-phenyl-1,3-oxazol-2-yl)-2-azatricyclo[3.3.1.13,7]decan-5-yl]ethanol (CID 158983365) is (1R)-1-[4-(1,3-benzothiazol-2-ylamino)-1-adamantyl]-2-[(5S)-6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl]ethanol;1-[4-(1,3-benzothiazol-2-ylamino)-1-adamantyl]-2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethanol;tert-butyl 5-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-2-azatricyclo[3.3.1.13,7]decane-2-carboxylate;2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-[2-(5-phenyl-1,3-oxazol-2-yl)-2-azatricyclo[3.3.1.13,7]decan-5-yl]ethanol.

What is the SMILES notation for (1R)-1-[4-(1,3-benzothiazol-2-ylamino)-1-adamantyl]-2-[(5S)-6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl]ethanol;1-[4-(1,3-benzothiazol-2-ylamino)-1-adamantyl]-2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethanol;tert-butyl 5-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-2-azatricyclo[3.3.1.13,7]decane-2-carboxylate;2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-[2-(5-phenyl-1,3-oxazol-2-yl)-2-azatricyclo[3.3.1.13,7]decan-5-yl]ethanol?

The canonical SMILES for (1R)-1-[4-(1,3-benzothiazol-2-ylamino)-1-adamantyl]-2-[(5S)-6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl]ethanol;1-[4-(1,3-benzothiazol-2-ylamino)-1-adamantyl]-2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethanol;tert-butyl 5-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-2-azatricyclo[3.3.1.13,7]decane-2-carboxylate;2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-[2-(5-phenyl-1,3-oxazol-2-yl)-2-azatricyclo[3.3.1.13,7]decan-5-yl]ethanol is CC(C)(C)OC(=O)N1C2CC3CC1CC(C(O)CC1c4c(F)cccc4-c4cncn41)(C3)C2.OC(CC1c2c(F)cccc2-c2cncn21)C12CC3CC(C1)C(Nc1nc4ccccc4s1)C(C3)C2.OC(CC1c2c(F)cccc2-c2cncn21)C12CC3CC(C1)N(c1ncc(-c4ccccc4)o1)C(C3)C2.O[C@H](C[C@H]1c2c(F)cccc2-c2cncn21)C12CC3CC(C1)C(Nc1nc4ccccc4s1)C(C3)C2.

What is the InChIKey of (1R)-1-[4-(1,3-benzothiazol-2-ylamino)-1-adamantyl]-2-[(5S)-6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl]ethanol;1-[4-(1,3-benzothiazol-2-ylamino)-1-adamantyl]-2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethanol;tert-butyl 5-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-2-azatricyclo[3.3.1.13,7]decane-2-carboxylate;2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-[2-(5-phenyl-1,3-oxazol-2-yl)-2-azatricyclo[3.3.1.13,7]decan-5-yl]ethanol?

The InChIKey is JPGQKLLVUFVIFO-JRHVMXNCSA-N. The full InChI is InChI=1S/C30H29FN4O2.2C29H29FN4OS.C26H32FN3O3/c31-23-8-4-7-22-25-15-32-17-34(25)24(28(22)23)11-27(36)30-12-18-9-20(13-30)35(21(10-18)14-30)29-33-16-26(37-29)19-5-2-1-3-6-19;2*30-20-5-3-4-19-23-14-31-15-34(23)22(26(19)20)10-25(35)29-11-16-8-17(12-29)27(18(9-16)13-29)33-28-32-21-6-1-2-7-24(21)36-28;1-25(2,3)33-24(32)30-16-7-15-8-17(30)12-26(10-15,11-16)22(31)9-20-23-18(5-4-6-19(23)27)21-13-28-14-29(20)21/h1-8,15-18,20-21,24,27,36H,9-14H2;2*1-7,14-18,22,25,27,35H,8-13H2,(H,32,33);4-6,13-17,20,22,31H,7-12H2,1-3H3/t;16?,17?,18?,22-,25+,27?,29?;;/m.0../s1.

What are the key properties of (1R)-1-[4-(1,3-benzothiazol-2-ylamino)-1-adamantyl]-2-[(5S)-6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl]ethanol;1-[4-(1,3-benzothiazol-2-ylamino)-1-adamantyl]-2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethanol;tert-butyl 5-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-2-azatricyclo[3.3.1.13,7]decane-2-carboxylate;2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-[2-(5-phenyl-1,3-oxazol-2-yl)-2-azatricyclo[3.3.1.13,7]decan-5-yl]ethanol?

(1R)-1-[4-(1,3-benzothiazol-2-ylamino)-1-adamantyl]-2-[(5S)-6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl]ethanol;1-[4-(1,3-benzothiazol-2-ylamino)-1-adamantyl]-2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethanol;tert-butyl 5-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-2-azatricyclo[3.3.1.13,7]decane-2-carboxylate;2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-[2-(5-phenyl-1,3-oxazol-2-yl)-2-azatricyclo[3.3.1.13,7]decan-5-yl]ethanol has a molecular weight of 1951.43 g/mol, XLogP of 23.27, 18 rotatable bonds, 6 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for (1R)-1-[4-(1,3-benzothiazol-2-ylamino)-1-adamantyl]-2-[(5S)-6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl]ethanol;1-[4-(1,3-benzothiazol-2-ylamino)-1-adamantyl]-2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethanol;tert-butyl 5-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]-2-azatricyclo[3.3.1.13,7]decane-2-carboxylate;2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-[2-(5-phenyl-1,3-oxazol-2-yl)-2-azatricyclo[3.3.1.13,7]decan-5-yl]ethanol is sourced from PubChem (CID 158983365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).