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

C28H27N5OS — CID 123631073

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

(1R)-5-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-N-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-amine (PubChem CID 123631073) has the molecular formula C28H27N5OS and a molecular weight of 481.63 g/mol. Its IUPAC name is (1R)-5-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-N-(pyridin-3-ylmethyl)-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-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-amine
• PubChem CID: 123631073
• Molecular Formula: C28H27N5OS
• Molecular Weight: 481.63 g/mol
• Exact Mass: 481.19
• IUPAC Name: (1R)-5-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-N-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-amine
• SMILES: [C-]#[N+]c1cc(-c2nnc(-c3cccc4c3CCC[C@H]4NCc3cccnc3)s2)ccc1OC(C)C
• InChI: InChI=1S/C28H27N5OS/c1-18(2)34-26-13-12-20(15-25(26)29-3)27-32-33-28(35-27)23-10-4-9-22-21(23)8-5-11-24(22)31-17-19-7-6-14-30-16-19/h4,6-7,9-10,12-16,18,24,31H,5,8,11,17H2,1-2H3/t24-/m1/s1
• InChIKey: REFJBFLQOCKCOV-XMMPIXPASA-N
• XLogP: 6.77
• TPSA: 64.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.63
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-(pyridin-3-ylmethyl)-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-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-amine (CID 123631073) is (1R)-5-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-N-(pyridin-3-ylmethyl)-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-(pyridin-3-ylmethyl)-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-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-amine is [C-]#[N+]c1cc(-c2nnc(-c3cccc4c3CCC[C@H]4NCc3cccnc3)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-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-amine?

The InChIKey is REFJBFLQOCKCOV-XMMPIXPASA-N. The full InChI is InChI=1S/C28H27N5OS/c1-18(2)34-26-13-12-20(15-25(26)29-3)27-32-33-28(35-27)23-10-4-9-22-21(23)8-5-11-24(22)31-17-19-7-6-14-30-16-19/h4,6-7,9-10,12-16,18,24,31H,5,8,11,17H2,1-2H3/t24-/m1/s1.

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

(1R)-5-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-N-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-amine has a molecular weight of 481.63 g/mol, XLogP of 6.77, 7 rotatable bonds, 1 hydrogen bond donors, and 6 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-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-amine is sourced from PubChem (CID 123631073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).