trans-(1R,2R)-2-[[6-[[5-(1-ethylpyrazol-4-yl)-3-pyridinyl]oxy]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol

C23H25N5O2S — CID 59333432

About trans-(1R,2R)-2-[[6-[[5-(1-ethylpyrazol-4-yl)-3-pyridinyl]oxy]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol

trans-(1R,2R)-2-[[6-[[5-(1-ethylpyrazol-4-yl)-3-pyridinyl]oxy]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol (PubChem CID 59333432) has the molecular formula C23H25N5O2S and a molecular weight of 435.55 g/mol. Its IUPAC name is trans-(1R,2R)-2-[[6-[[5-(1-ethylpyrazol-4-yl)-3-pyridinyl]oxy]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol.

Molecular Properties

• Compound Name: trans-(1R,2R)-2-[[6-[[5-(1-ethylpyrazol-4-yl)-3-pyridinyl]oxy]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol
• PubChem CID: 59333432
• Molecular Formula: C23H25N5O2S
• Molecular Weight: 435.55 g/mol
• Exact Mass: 435.17
• IUPAC Name: trans-(1R,2R)-2-[[6-[[5-(1-ethylpyrazol-4-yl)-3-pyridinyl]oxy]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol
• SMILES: CCn1cc(-c2cncc(Oc3ccc4nc(N[C@@H]5CCCC[C@H]5O)sc4c3)c2)cn1
• InChI: InChI=1S/C23H25N5O2S/c1-2-28-14-16(12-25-28)15-9-18(13-24-11-15)30-17-7-8-20-22(10-17)31-23(27-20)26-19-5-3-4-6-21(19)29/h7-14,19,21,29H,2-6H2,1H3,(H,26,27)/t19-,21-/m1/s1
• InChIKey: NJKKPMKJCOIMBP-TZIWHRDSSA-N
• XLogP: 5.08
• TPSA: 85.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	435.55
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-[[6-[[5-(1-ethylpyrazol-4-yl)-3-pyridinyl]oxy]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol?

The IUPAC name of trans-(1R,2R)-2-[[6-[[5-(1-ethylpyrazol-4-yl)-3-pyridinyl]oxy]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol (CID 59333432) is trans-(1R,2R)-2-[[6-[[5-(1-ethylpyrazol-4-yl)-3-pyridinyl]oxy]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol.

What is the SMILES notation for trans-(1R,2R)-2-[[6-[[5-(1-ethylpyrazol-4-yl)-3-pyridinyl]oxy]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol?

The canonical SMILES for trans-(1R,2R)-2-[[6-[[5-(1-ethylpyrazol-4-yl)-3-pyridinyl]oxy]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol is CCn1cc(-c2cncc(Oc3ccc4nc(N[C@@H]5CCCC[C@H]5O)sc4c3)c2)cn1.

What is the InChIKey of trans-(1R,2R)-2-[[6-[[5-(1-ethylpyrazol-4-yl)-3-pyridinyl]oxy]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol?

The InChIKey is NJKKPMKJCOIMBP-TZIWHRDSSA-N. The full InChI is InChI=1S/C23H25N5O2S/c1-2-28-14-16(12-25-28)15-9-18(13-24-11-15)30-17-7-8-20-22(10-17)31-23(27-20)26-19-5-3-4-6-21(19)29/h7-14,19,21,29H,2-6H2,1H3,(H,26,27)/t19-,21-/m1/s1.

What are the key properties of trans-(1R,2R)-2-[[6-[[5-(1-ethylpyrazol-4-yl)-3-pyridinyl]oxy]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol?

trans-(1R,2R)-2-[[6-[[5-(1-ethylpyrazol-4-yl)-3-pyridinyl]oxy]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol has a molecular weight of 435.55 g/mol, XLogP of 5.08, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1R,2R)-2-[[6-[[5-(1-ethylpyrazol-4-yl)-3-pyridinyl]oxy]-1,3-benzothiazol-2-yl]amino]cyclohexan-1-ol is sourced from PubChem (CID 59333432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).