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

C22H22N4OS — CID 123595645

About (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]-1,2,3,4-tetrahydronaphthalen-1-amine (PubChem CID 123595645) has the molecular formula C22H22N4OS and a molecular weight of 390.51 g/mol. Its IUPAC name is (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]-1,2,3,4-tetrahydronaphthalen-1-amine
• PubChem CID: 123595645
• Molecular Formula: C22H22N4OS
• Molecular Weight: 390.51 g/mol
• Exact Mass: 390.15
• IUPAC Name: (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
• InChI: InChI=1S/C22H22N4OS/c1-13(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/h4,7-8,10-13,18H,5-6,9,23H2,1-2H3/t18-/m1/s1
• InChIKey: XNNOCRDLVBPNCT-GOSISDBHSA-N
• XLogP: 5.55
• TPSA: 65.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	390.51
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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]-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]-1,2,3,4-tetrahydronaphthalen-1-amine (CID 123595645) is (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]-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]-1,2,3,4-tetrahydronaphthalen-1-amine is [C-]#[N+]c1cc(-c2nnc(-c3cccc4c3CCC[C@H]4N)s2)ccc1OC(C)C.

What is the InChIKey of (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 XNNOCRDLVBPNCT-GOSISDBHSA-N. The full InChI is InChI=1S/C22H22N4OS/c1-13(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/h4,7-8,10-13,18H,5-6,9,23H2,1-2H3/t18-/m1/s1.

What are the key properties of (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]-1,2,3,4-tetrahydronaphthalen-1-amine has a molecular weight of 390.51 g/mol, XLogP of 5.55, 4 rotatable bonds, 1 hydrogen bond donors, and 5 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]-1,2,3,4-tetrahydronaphthalen-1-amine is sourced from PubChem (CID 123595645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).