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

C47H50N8O4S3 — CID 161078741

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

(1R)-5-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-N-(2-methylsulfonylethyl)-1,2,3,4-tetrahydronaphthalen-1-amine;(1R)-5-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-1,2,3,4-tetrahydronaphthalen-1-amine (PubChem CID 161078741) has the molecular formula C47H50N8O4S3 and a molecular weight of 887.17 g/mol. Its IUPAC name is (1R)-5-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-N-(2-methylsulfonylethyl)-1,2,3,4-tetrahydronaphthalen-1-amine;(1R)-5-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-1,2,3,4-tetrahydronaphthalen-1-amine.

Molecular Properties

• Compound Name: (1R)-5-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-N-(2-methylsulfonylethyl)-1,2,3,4-tetrahydronaphthalen-1-amine;(1R)-5-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-1,2,3,4-tetrahydronaphthalen-1-amine
• PubChem CID: 161078741
• Molecular Formula: C47H50N8O4S3
• Molecular Weight: 887.17 g/mol
• Exact Mass: 886.31
• IUPAC Name: (1R)-5-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-N-(2-methylsulfonylethyl)-1,2,3,4-tetrahydronaphthalen-1-amine;(1R)-5-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-1,2,3,4-tetrahydronaphthalen-1-amine
• SMILES: [C-]#[N+]c1cc(-c2nnc(-c3cccc4c3CCC[C@H]4N)s2)ccc1OC(C)C.[C-]#[N+]c1cc(-c2nnc(-c3cccc4c3CCC[C@H]4NCCS(C)(=O)=O)s2)ccc1OC(C)C
• InChI: InChI=1S/C25H28N4O3S2.C22H22N4OS/c1-16(2)32-23-12-11-17(15-22(23)26-3)24-28-29-25(33-24)20-9-5-8-19-18(20)7-6-10-21(19)27-13-14-34(4,30)31;1-13(2)27-20-11-10-14(12-19(20)24-3)21-25-26-22(28-21)17-8-4-7-16-15(17)6-5-9-18(16)23/h5,8-9,11-12,15-16,21,27H,6-7,10,13-14H2,1-2,4H3;4,7-8,10-13,18H,5-6,9,23H2,1-2H3/t21-;18-/m11/s1
• InChIKey: UFPYNFPAHKENTO-RSGWTJEYSA-N
• XLogP: 10.77
• TPSA: 150.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	887.17
LogP ≤ 5	10.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

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

The IUPAC name of (1R)-5-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-N-(2-methylsulfonylethyl)-1,2,3,4-tetrahydronaphthalen-1-amine;(1R)-5-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-1,2,3,4-tetrahydronaphthalen-1-amine (CID 161078741) is (1R)-5-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-N-(2-methylsulfonylethyl)-1,2,3,4-tetrahydronaphthalen-1-amine;(1R)-5-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-1,2,3,4-tetrahydronaphthalen-1-amine.

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

The canonical SMILES for (1R)-5-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-N-(2-methylsulfonylethyl)-1,2,3,4-tetrahydronaphthalen-1-amine;(1R)-5-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-1,2,3,4-tetrahydronaphthalen-1-amine is [C-]#[N+]c1cc(-c2nnc(-c3cccc4c3CCC[C@H]4N)s2)ccc1OC(C)C.[C-]#[N+]c1cc(-c2nnc(-c3cccc4c3CCC[C@H]4NCCS(C)(=O)=O)s2)ccc1OC(C)C.

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

The InChIKey is UFPYNFPAHKENTO-RSGWTJEYSA-N. The full InChI is InChI=1S/C25H28N4O3S2.C22H22N4OS/c1-16(2)32-23-12-11-17(15-22(23)26-3)24-28-29-25(33-24)20-9-5-8-19-18(20)7-6-10-21(19)27-13-14-34(4,30)31;1-13(2)27-20-11-10-14(12-19(20)24-3)21-25-26-22(28-21)17-8-4-7-16-15(17)6-5-9-18(16)23/h5,8-9,11-12,15-16,21,27H,6-7,10,13-14H2,1-2,4H3;4,7-8,10-13,18H,5-6,9,23H2,1-2H3/t21-;18-/m11/s1.

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

(1R)-5-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-N-(2-methylsulfonylethyl)-1,2,3,4-tetrahydronaphthalen-1-amine;(1R)-5-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-1,2,3,4-tetrahydronaphthalen-1-amine has a molecular weight of 887.17 g/mol, XLogP of 10.77, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (1R)-5-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-N-(2-methylsulfonylethyl)-1,2,3,4-tetrahydronaphthalen-1-amine;(1R)-5-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-1,2,3,4-tetrahydronaphthalen-1-amine is sourced from PubChem (CID 161078741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).