(1R)-5-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydronaphthalen-1-amine;N-[(1R)-5-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]methanesulfonamide

C45H46N8O6S — CID 158876459

About (1R)-5-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydronaphthalen-1-amine;N-[(1R)-5-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]methanesulfonamide

(1R)-5-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydronaphthalen-1-amine;N-[(1R)-5-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]methanesulfonamide (PubChem CID 158876459) has the molecular formula C45H46N8O6S and a molecular weight of 826.98 g/mol. Its IUPAC name is (1R)-5-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydronaphthalen-1-amine;N-[(1R)-5-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]methanesulfonamide.

Molecular Properties

• Compound Name: (1R)-5-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydronaphthalen-1-amine;N-[(1R)-5-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]methanesulfonamide
• PubChem CID: 158876459
• Molecular Formula: C45H46N8O6S
• Molecular Weight: 826.98 g/mol
• Exact Mass: 826.33
• IUPAC Name: (1R)-5-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydronaphthalen-1-amine;N-[(1R)-5-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]methanesulfonamide
• SMILES: [C-]#[N+]c1cc(-c2nc(-c3cccc4c3CCC[C@H]4N)no2)ccc1OC(C)C.[C-]#[N+]c1cc(-c2nc(-c3cccc4c3CCC[C@H]4NS(C)(=O)=O)no2)ccc1OC(C)C
• InChI: InChI=1S/C23H24N4O4S.C22H22N4O2/c1-14(2)30-21-12-11-15(13-20(21)24-3)23-25-22(26-31-23)18-9-5-8-17-16(18)7-6-10-19(17)27-32(4,28)29;1-13(2)27-20-11-10-14(12-19(20)24-3)22-25-21(26-28-22)17-8-4-7-16-15(17)6-5-9-18(16)23/h5,8-9,11-14,19,27H,6-7,10H2,1-2,4H3;4,7-8,10-13,18H,5-6,9,23H2,1-2H3/t19-;18-/m11/s1
• InChIKey: JCMMMFVXGMRNGT-QBFDXINUSA-N
• XLogP: 9.75
• TPSA: 177.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	826.98
LogP ≤ 5	9.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R)-5-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydronaphthalen-1-amine;N-[(1R)-5-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]methanesulfonamide?

The IUPAC name of (1R)-5-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydronaphthalen-1-amine;N-[(1R)-5-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]methanesulfonamide (CID 158876459) is (1R)-5-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydronaphthalen-1-amine;N-[(1R)-5-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]methanesulfonamide.

What is the SMILES notation for (1R)-5-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydronaphthalen-1-amine;N-[(1R)-5-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]methanesulfonamide?

The canonical SMILES for (1R)-5-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydronaphthalen-1-amine;N-[(1R)-5-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]methanesulfonamide is [C-]#[N+]c1cc(-c2nc(-c3cccc4c3CCC[C@H]4N)no2)ccc1OC(C)C.[C-]#[N+]c1cc(-c2nc(-c3cccc4c3CCC[C@H]4NS(C)(=O)=O)no2)ccc1OC(C)C.

What is the InChIKey of (1R)-5-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydronaphthalen-1-amine;N-[(1R)-5-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]methanesulfonamide?

The InChIKey is JCMMMFVXGMRNGT-QBFDXINUSA-N. The full InChI is InChI=1S/C23H24N4O4S.C22H22N4O2/c1-14(2)30-21-12-11-15(13-20(21)24-3)23-25-22(26-31-23)18-9-5-8-17-16(18)7-6-10-19(17)27-32(4,28)29;1-13(2)27-20-11-10-14(12-19(20)24-3)22-25-21(26-28-22)17-8-4-7-16-15(17)6-5-9-18(16)23/h5,8-9,11-14,19,27H,6-7,10H2,1-2,4H3;4,7-8,10-13,18H,5-6,9,23H2,1-2H3/t19-;18-/m11/s1.

What are the key properties of (1R)-5-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydronaphthalen-1-amine;N-[(1R)-5-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]methanesulfonamide?

(1R)-5-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydronaphthalen-1-amine;N-[(1R)-5-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]methanesulfonamide has a molecular weight of 826.98 g/mol, XLogP of 9.75, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (1R)-5-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydronaphthalen-1-amine;N-[(1R)-5-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]methanesulfonamide is sourced from PubChem (CID 158876459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).