trans-(1S,2S)-2-[[4-methoxy-6-[[2-[(1-methyltriazol-4-yl)amino]pyrimidin-4-yl]methoxy]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol

C22H26N8O3S — CID 135169539

About trans-(1S,2S)-2-[[4-methoxy-6-[[2-[(1-methyltriazol-4-yl)amino]pyrimidin-4-yl]methoxy]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol

trans-(1S,2S)-2-[[4-methoxy-6-[[2-[(1-methyltriazol-4-yl)amino]pyrimidin-4-yl]methoxy]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol (PubChem CID 135169539) has the molecular formula C22H26N8O3S and a molecular weight of 482.57 g/mol. Its IUPAC name is trans-(1S,2S)-2-[[4-methoxy-6-[[2-[(1-methyltriazol-4-yl)amino]pyrimidin-4-yl]methoxy]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol.

Molecular Properties

• Compound Name: trans-(1S,2S)-2-[[4-methoxy-6-[[2-[(1-methyltriazol-4-yl)amino]pyrimidin-4-yl]methoxy]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol
• PubChem CID: 135169539
• Molecular Formula: C22H26N8O3S
• Molecular Weight: 482.57 g/mol
• Exact Mass: 482.18
• IUPAC Name: trans-(1S,2S)-2-[[4-methoxy-6-[[2-[(1-methyltriazol-4-yl)amino]pyrimidin-4-yl]methoxy]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol
• SMILES: COc1cc(OCc2ccnc(Nc3cn(C)nn3)n2)cc2sc(N[C@H]3CCCC[C@@H]3O)nc12
• InChI: InChI=1S/C22H26N8O3S/c1-30-11-19(28-29-30)26-21-23-8-7-13(24-21)12-33-14-9-17(32-2)20-18(10-14)34-22(27-20)25-15-5-3-4-6-16(15)31/h7-11,15-16,31H,3-6,12H2,1-2H3,(H,25,27)(H,23,24,26)/t15-,16-/m0/s1
• InChIKey: YNMOKWHHWDXEFZ-HOTGVXAUSA-N
• XLogP: 3.26
• TPSA: 132.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.57
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-[[4-methoxy-6-[[2-[(1-methyltriazol-4-yl)amino]pyrimidin-4-yl]methoxy]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol?

The IUPAC name of trans-(1S,2S)-2-[[4-methoxy-6-[[2-[(1-methyltriazol-4-yl)amino]pyrimidin-4-yl]methoxy]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol (CID 135169539) is trans-(1S,2S)-2-[[4-methoxy-6-[[2-[(1-methyltriazol-4-yl)amino]pyrimidin-4-yl]methoxy]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol.

What is the SMILES notation for trans-(1S,2S)-2-[[4-methoxy-6-[[2-[(1-methyltriazol-4-yl)amino]pyrimidin-4-yl]methoxy]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol?

The canonical SMILES for trans-(1S,2S)-2-[[4-methoxy-6-[[2-[(1-methyltriazol-4-yl)amino]pyrimidin-4-yl]methoxy]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol is COc1cc(OCc2ccnc(Nc3cn(C)nn3)n2)cc2sc(N[C@H]3CCCC[C@@H]3O)nc12.

What is the InChIKey of trans-(1S,2S)-2-[[4-methoxy-6-[[2-[(1-methyltriazol-4-yl)amino]pyrimidin-4-yl]methoxy]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol?

The InChIKey is YNMOKWHHWDXEFZ-HOTGVXAUSA-N. The full InChI is InChI=1S/C22H26N8O3S/c1-30-11-19(28-29-30)26-21-23-8-7-13(24-21)12-33-14-9-17(32-2)20-18(10-14)34-22(27-20)25-15-5-3-4-6-16(15)31/h7-11,15-16,31H,3-6,12H2,1-2H3,(H,25,27)(H,23,24,26)/t15-,16-/m0/s1.

What are the key properties of trans-(1S,2S)-2-[[4-methoxy-6-[[2-[(1-methyltriazol-4-yl)amino]pyrimidin-4-yl]methoxy]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol?

trans-(1S,2S)-2-[[4-methoxy-6-[[2-[(1-methyltriazol-4-yl)amino]pyrimidin-4-yl]methoxy]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol has a molecular weight of 482.57 g/mol, XLogP of 3.26, 8 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1S,2S)-2-[[4-methoxy-6-[[2-[(1-methyltriazol-4-yl)amino]pyrimidin-4-yl]methoxy]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol is sourced from PubChem (CID 135169539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).