tert-butyl N-[(1R)-5-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate

C27H30N4O3S — CID 123156430

About tert-butyl N-[(1R)-5-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate

tert-butyl N-[(1R)-5-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate (PubChem CID 123156430) has the molecular formula C27H30N4O3S and a molecular weight of 490.63 g/mol. Its IUPAC name is tert-butyl N-[(1R)-5-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(1R)-5-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate
• PubChem CID: 123156430
• Molecular Formula: C27H30N4O3S
• Molecular Weight: 490.63 g/mol
• Exact Mass: 490.20
• IUPAC Name: tert-butyl N-[(1R)-5-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate
• SMILES: [C-]#[N+]c1cc(-c2nnc(-c3cccc4c3CCC[C@H]4NC(=O)OC(C)(C)C)s2)ccc1OC(C)C
• InChI: InChI=1S/C27H30N4O3S/c1-16(2)33-23-14-13-17(15-22(23)28-6)24-30-31-25(35-24)20-11-7-10-19-18(20)9-8-12-21(19)29-26(32)34-27(3,4)5/h7,10-11,13-16,21H,8-9,12H2,1-5H3,(H,29,32)/t21-/m1/s1
• InChIKey: YTMDJZIPOJQEAI-OAQYLSRUSA-N
• XLogP: 7.11
• TPSA: 77.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.63
LogP ≤ 5	7.11
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 tert-butyl N-[(1R)-5-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate?

The IUPAC name of tert-butyl N-[(1R)-5-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate (CID 123156430) is tert-butyl N-[(1R)-5-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate.

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

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

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

The InChIKey is YTMDJZIPOJQEAI-OAQYLSRUSA-N. The full InChI is InChI=1S/C27H30N4O3S/c1-16(2)33-23-14-13-17(15-22(23)28-6)24-30-31-25(35-24)20-11-7-10-19-18(20)9-8-12-21(19)29-26(32)34-27(3,4)5/h7,10-11,13-16,21H,8-9,12H2,1-5H3,(H,29,32)/t21-/m1/s1.

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

tert-butyl N-[(1R)-5-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate has a molecular weight of 490.63 g/mol, XLogP of 7.11, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(1R)-5-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate is sourced from PubChem (CID 123156430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).