[(1R,2R)-2-(aminomethyl)cyclohexyl]methanol;(1R,2S,6R,7S)-4-[[(1R,2R)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione;(1R,2S,6R,7S)-4-[[(2R)-2-(hydroxymethyl)cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione;(1R,2S,6R,7S)-4-oxatricyclo[5.2.1.02,6]decane-3,5-dione;3-piperazin-1-yl-1,2-benzothiazole

C73H101N9O9S2 — CID 161349512

About [(1R,2R)-2-(aminomethyl)cyclohexyl]methanol;(1R,2S,6R,7S)-4-[[(1R,2R)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione;(1R,2S,6R,7S)-4-[[(2R)-2-(hydroxymethyl)cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione;(1R,2S,6R,7S)-4-oxatricyclo[5.2.1.02,6]decane-3,5-dione;3-piperazin-1-yl-1,2-benzothiazole

[(1R,2R)-2-(aminomethyl)cyclohexyl]methanol;(1R,2S,6R,7S)-4-[[(1R,2R)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione;(1R,2S,6R,7S)-4-[[(2R)-2-(hydroxymethyl)cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione;(1R,2S,6R,7S)-4-oxatricyclo[5.2.1.02,6]decane-3,5-dione;3-piperazin-1-yl-1,2-benzothiazole (PubChem CID 161349512) has the molecular formula C73H101N9O9S2 and a molecular weight of 1312.80 g/mol. Its IUPAC name is [(1R,2R)-2-(aminomethyl)cyclohexyl]methanol;(1R,2S,6R,7S)-4-[[(1R,2R)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione;(1R,2S,6R,7S)-4-[[(2R)-2-(hydroxymethyl)cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione;(1R,2S,6R,7S)-4-oxatricyclo[5.2.1.02,6]decane-3,5-dione;3-piperazin-1-yl-1,2-benzothiazole.

Molecular Properties

• Compound Name: [(1R,2R)-2-(aminomethyl)cyclohexyl]methanol;(1R,2S,6R,7S)-4-[[(1R,2R)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione;(1R,2S,6R,7S)-4-[[(2R)-2-(hydroxymethyl)cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione;(1R,2S,6R,7S)-4-oxatricyclo[5.2.1.02,6]decane-3,5-dione;3-piperazin-1-yl-1,2-benzothiazole
• PubChem CID: 161349512
• Molecular Formula: C73H101N9O9S2
• Molecular Weight: 1312.80 g/mol
• Exact Mass: 1311.72
• IUPAC Name: [(1R,2R)-2-(aminomethyl)cyclohexyl]methanol;(1R,2S,6R,7S)-4-[[(1R,2R)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione;(1R,2S,6R,7S)-4-[[(2R)-2-(hydroxymethyl)cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione;(1R,2S,6R,7S)-4-oxatricyclo[5.2.1.02,6]decane-3,5-dione;3-piperazin-1-yl-1,2-benzothiazole
• SMILES: NC[C@@H]1CCCC[C@H]1CO.O=C1OC(=O)[C@H]2[C@@H]3CC[C@@H](C3)[C@@H]12.O=C1[C@@H]2[C@H]3CC[C@H](C3)[C@@H]2C(=O)N1CC1CCCC[C@H]1CO.O=C1[C@@H]2[C@H]3CC[C@H](C3)[C@@H]2C(=O)N1C[C@@H]1CCCC[C@H]1CN1CCN(c2nsc3ccccc23)CC1.c1ccc2c(N3CCNCC3)nsc2c1
• InChI: InChI=1S/C28H36N4O2S.C17H25NO3.C11H13N3S.C9H10O3.C8H17NO/c33-27-24-18-9-10-19(15-18)25(24)28(34)32(27)17-21-6-2-1-5-20(21)16-30-11-13-31(14-12-30)26-22-7-3-4-8-23(22)35-29-26;19-9-13-4-2-1-3-12(13)8-18-16(20)14-10-5-6-11(7-10)15(14)17(18)21;1-2-4-10-9(3-1)11(13-15-10)14-7-5-12-6-8-14;10-8-6-4-1-2-5(3-4)7(6)9(11)12-8;9-5-7-3-1-2-4-8(7)6-10/h3-4,7-8,18-21,24-25H,1-2,5-6,9-17H2;10-15,19H,1-9H2;1-4,12H,5-8H2;4-7H,1-3H2;7-8,10H,1-6,9H2/t18-,19+,20-,21-,24+,25-;10-,11+,12?,13-,14+,15-;;4-,5+,6+,7-;7-,8-/m00..0/s1
• InChIKey: VNTDMRWFMBCQML-ROAIWCFOSA-N
• XLogP: 9.25
• TPSA: 232.14 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 11
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1312.80
LogP ≤ 5	9.25
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R,2R)-2-(aminomethyl)cyclohexyl]methanol;(1R,2S,6R,7S)-4-[[(1R,2R)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione;(1R,2S,6R,7S)-4-[[(2R)-2-(hydroxymethyl)cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione;(1R,2S,6R,7S)-4-oxatricyclo[5.2.1.02,6]decane-3,5-dione;3-piperazin-1-yl-1,2-benzothiazole?

The IUPAC name of [(1R,2R)-2-(aminomethyl)cyclohexyl]methanol;(1R,2S,6R,7S)-4-[[(1R,2R)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione;(1R,2S,6R,7S)-4-[[(2R)-2-(hydroxymethyl)cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione;(1R,2S,6R,7S)-4-oxatricyclo[5.2.1.02,6]decane-3,5-dione;3-piperazin-1-yl-1,2-benzothiazole (CID 161349512) is [(1R,2R)-2-(aminomethyl)cyclohexyl]methanol;(1R,2S,6R,7S)-4-[[(1R,2R)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione;(1R,2S,6R,7S)-4-[[(2R)-2-(hydroxymethyl)cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione;(1R,2S,6R,7S)-4-oxatricyclo[5.2.1.02,6]decane-3,5-dione;3-piperazin-1-yl-1,2-benzothiazole.

What is the SMILES notation for [(1R,2R)-2-(aminomethyl)cyclohexyl]methanol;(1R,2S,6R,7S)-4-[[(1R,2R)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione;(1R,2S,6R,7S)-4-[[(2R)-2-(hydroxymethyl)cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione;(1R,2S,6R,7S)-4-oxatricyclo[5.2.1.02,6]decane-3,5-dione;3-piperazin-1-yl-1,2-benzothiazole?

The canonical SMILES for [(1R,2R)-2-(aminomethyl)cyclohexyl]methanol;(1R,2S,6R,7S)-4-[[(1R,2R)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione;(1R,2S,6R,7S)-4-[[(2R)-2-(hydroxymethyl)cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione;(1R,2S,6R,7S)-4-oxatricyclo[5.2.1.02,6]decane-3,5-dione;3-piperazin-1-yl-1,2-benzothiazole is NC[C@@H]1CCCC[C@H]1CO.O=C1OC(=O)[C@H]2[C@@H]3CC[C@@H](C3)[C@@H]12.O=C1[C@@H]2[C@H]3CC[C@H](C3)[C@@H]2C(=O)N1CC1CCCC[C@H]1CO.O=C1[C@@H]2[C@H]3CC[C@H](C3)[C@@H]2C(=O)N1C[C@@H]1CCCC[C@H]1CN1CCN(c2nsc3ccccc23)CC1.c1ccc2c(N3CCNCC3)nsc2c1.

What is the InChIKey of [(1R,2R)-2-(aminomethyl)cyclohexyl]methanol;(1R,2S,6R,7S)-4-[[(1R,2R)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione;(1R,2S,6R,7S)-4-[[(2R)-2-(hydroxymethyl)cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione;(1R,2S,6R,7S)-4-oxatricyclo[5.2.1.02,6]decane-3,5-dione;3-piperazin-1-yl-1,2-benzothiazole?

The InChIKey is VNTDMRWFMBCQML-ROAIWCFOSA-N. The full InChI is InChI=1S/C28H36N4O2S.C17H25NO3.C11H13N3S.C9H10O3.C8H17NO/c33-27-24-18-9-10-19(15-18)25(24)28(34)32(27)17-21-6-2-1-5-20(21)16-30-11-13-31(14-12-30)26-22-7-3-4-8-23(22)35-29-26;19-9-13-4-2-1-3-12(13)8-18-16(20)14-10-5-6-11(7-10)15(14)17(18)21;1-2-4-10-9(3-1)11(13-15-10)14-7-5-12-6-8-14;10-8-6-4-1-2-5(3-4)7(6)9(11)12-8;9-5-7-3-1-2-4-8(7)6-10/h3-4,7-8,18-21,24-25H,1-2,5-6,9-17H2;10-15,19H,1-9H2;1-4,12H,5-8H2;4-7H,1-3H2;7-8,10H,1-6,9H2/t18-,19+,20-,21-,24+,25-;10-,11+,12?,13-,14+,15-;;4-,5+,6+,7-;7-,8-/m00..0/s1.

What are the key properties of [(1R,2R)-2-(aminomethyl)cyclohexyl]methanol;(1R,2S,6R,7S)-4-[[(1R,2R)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione;(1R,2S,6R,7S)-4-[[(2R)-2-(hydroxymethyl)cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione;(1R,2S,6R,7S)-4-oxatricyclo[5.2.1.02,6]decane-3,5-dione;3-piperazin-1-yl-1,2-benzothiazole?

[(1R,2R)-2-(aminomethyl)cyclohexyl]methanol;(1R,2S,6R,7S)-4-[[(1R,2R)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione;(1R,2S,6R,7S)-4-[[(2R)-2-(hydroxymethyl)cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione;(1R,2S,6R,7S)-4-oxatricyclo[5.2.1.02,6]decane-3,5-dione;3-piperazin-1-yl-1,2-benzothiazole has a molecular weight of 1312.80 g/mol, XLogP of 9.25, 11 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2R)-2-(aminomethyl)cyclohexyl]methanol;(1R,2S,6R,7S)-4-[[(1R,2R)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione;(1R,2S,6R,7S)-4-[[(2R)-2-(hydroxymethyl)cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione;(1R,2S,6R,7S)-4-oxatricyclo[5.2.1.02,6]decane-3,5-dione;3-piperazin-1-yl-1,2-benzothiazole is sourced from PubChem (CID 161349512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).