6-[[2-[1-(1,3-dioxolan-2-ylmethyl)pyrazol-4-yl]-4-pyridinyl]oxy]-N-[(1R)-2-methylidenecyclohexyl]-1,3-benzothiazol-2-amine

C26H27N5O3S — CID 143564432

About 6-[[2-[1-(1,3-dioxolan-2-ylmethyl)pyrazol-4-yl]-4-pyridinyl]oxy]-N-[(1R)-2-methylidenecyclohexyl]-1,3-benzothiazol-2-amine

6-[[2-[1-(1,3-dioxolan-2-ylmethyl)pyrazol-4-yl]-4-pyridinyl]oxy]-N-[(1R)-2-methylidenecyclohexyl]-1,3-benzothiazol-2-amine (PubChem CID 143564432) has the molecular formula C26H27N5O3S and a molecular weight of 489.60 g/mol. Its IUPAC name is 6-[[2-[1-(1,3-dioxolan-2-ylmethyl)pyrazol-4-yl]-4-pyridinyl]oxy]-N-[(1R)-2-methylidenecyclohexyl]-1,3-benzothiazol-2-amine.

Molecular Properties

• Compound Name: 6-[[2-[1-(1,3-dioxolan-2-ylmethyl)pyrazol-4-yl]-4-pyridinyl]oxy]-N-[(1R)-2-methylidenecyclohexyl]-1,3-benzothiazol-2-amine
• PubChem CID: 143564432
• Molecular Formula: C26H27N5O3S
• Molecular Weight: 489.60 g/mol
• Exact Mass: 489.18
• IUPAC Name: 6-[[2-[1-(1,3-dioxolan-2-ylmethyl)pyrazol-4-yl]-4-pyridinyl]oxy]-N-[(1R)-2-methylidenecyclohexyl]-1,3-benzothiazol-2-amine
• SMILES: C=C1CCCC[C@H]1Nc1nc2ccc(Oc3ccnc(-c4cnn(CC5OCCO5)c4)c3)cc2s1
• InChI: InChI=1S/C26H27N5O3S/c1-17-4-2-3-5-21(17)29-26-30-22-7-6-19(13-24(22)35-26)34-20-8-9-27-23(12-20)18-14-28-31(15-18)16-25-32-10-11-33-25/h6-9,12-15,21,25H,1-5,10-11,16H2,(H,29,30)/t21-/m1/s1
• InChIKey: DZMAPXXWUOHKSD-OAQYLSRUSA-N
• XLogP: 5.63
• TPSA: 83.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.60
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[[2-[1-(1,3-dioxolan-2-ylmethyl)pyrazol-4-yl]-4-pyridinyl]oxy]-N-[(1R)-2-methylidenecyclohexyl]-1,3-benzothiazol-2-amine?

The IUPAC name of 6-[[2-[1-(1,3-dioxolan-2-ylmethyl)pyrazol-4-yl]-4-pyridinyl]oxy]-N-[(1R)-2-methylidenecyclohexyl]-1,3-benzothiazol-2-amine (CID 143564432) is 6-[[2-[1-(1,3-dioxolan-2-ylmethyl)pyrazol-4-yl]-4-pyridinyl]oxy]-N-[(1R)-2-methylidenecyclohexyl]-1,3-benzothiazol-2-amine.

What is the SMILES notation for 6-[[2-[1-(1,3-dioxolan-2-ylmethyl)pyrazol-4-yl]-4-pyridinyl]oxy]-N-[(1R)-2-methylidenecyclohexyl]-1,3-benzothiazol-2-amine?

The canonical SMILES for 6-[[2-[1-(1,3-dioxolan-2-ylmethyl)pyrazol-4-yl]-4-pyridinyl]oxy]-N-[(1R)-2-methylidenecyclohexyl]-1,3-benzothiazol-2-amine is C=C1CCCC[C@H]1Nc1nc2ccc(Oc3ccnc(-c4cnn(CC5OCCO5)c4)c3)cc2s1.

What is the InChIKey of 6-[[2-[1-(1,3-dioxolan-2-ylmethyl)pyrazol-4-yl]-4-pyridinyl]oxy]-N-[(1R)-2-methylidenecyclohexyl]-1,3-benzothiazol-2-amine?

The InChIKey is DZMAPXXWUOHKSD-OAQYLSRUSA-N. The full InChI is InChI=1S/C26H27N5O3S/c1-17-4-2-3-5-21(17)29-26-30-22-7-6-19(13-24(22)35-26)34-20-8-9-27-23(12-20)18-14-28-31(15-18)16-25-32-10-11-33-25/h6-9,12-15,21,25H,1-5,10-11,16H2,(H,29,30)/t21-/m1/s1.

What are the key properties of 6-[[2-[1-(1,3-dioxolan-2-ylmethyl)pyrazol-4-yl]-4-pyridinyl]oxy]-N-[(1R)-2-methylidenecyclohexyl]-1,3-benzothiazol-2-amine?

6-[[2-[1-(1,3-dioxolan-2-ylmethyl)pyrazol-4-yl]-4-pyridinyl]oxy]-N-[(1R)-2-methylidenecyclohexyl]-1,3-benzothiazol-2-amine has a molecular weight of 489.60 g/mol, XLogP of 5.63, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[2-[1-(1,3-dioxolan-2-ylmethyl)pyrazol-4-yl]-4-pyridinyl]oxy]-N-[(1R)-2-methylidenecyclohexyl]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 143564432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).