tert-butyl-[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]carbamic acid

C26H28N4O3S — CID 139431011

About tert-butyl-[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]carbamic acid

tert-butyl-[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]carbamic acid (PubChem CID 139431011) has the molecular formula C26H28N4O3S and a molecular weight of 476.60 g/mol. Its IUPAC name is tert-butyl-[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]carbamic acid.

Molecular Properties

• Compound Name: tert-butyl-[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]carbamic acid
• PubChem CID: 139431011
• Molecular Formula: C26H28N4O3S
• Molecular Weight: 476.60 g/mol
• Exact Mass: 476.19
• IUPAC Name: tert-butyl-[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]carbamic acid
• SMILES: CC(C)Oc1ccc(-c2nc(-c3cccc4c3CCC4N(C(=O)O)C(C)(C)C)ns2)cc1C#N
• InChI: InChI=1S/C26H28N4O3S/c1-15(2)33-22-12-9-16(13-17(22)14-27)24-28-23(29-34-24)20-8-6-7-19-18(20)10-11-21(19)30(25(31)32)26(3,4)5/h6-9,12-13,15,21H,10-11H2,1-5H3,(H,31,32)
• InChIKey: KIVMZUJWODIMCX-UHFFFAOYSA-N
• XLogP: 6.30
• TPSA: 99.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.60
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]carbamic acid?

The IUPAC name of tert-butyl-[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]carbamic acid (CID 139431011) is tert-butyl-[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]carbamic acid.

What is the SMILES notation for tert-butyl-[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]carbamic acid?

The canonical SMILES for tert-butyl-[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]carbamic acid is CC(C)Oc1ccc(-c2nc(-c3cccc4c3CCC4N(C(=O)O)C(C)(C)C)ns2)cc1C#N.

What is the InChIKey of tert-butyl-[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]carbamic acid?

The InChIKey is KIVMZUJWODIMCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O3S/c1-15(2)33-22-12-9-16(13-17(22)14-27)24-28-23(29-34-24)20-8-6-7-19-18(20)10-11-21(19)30(25(31)32)26(3,4)5/h6-9,12-13,15,21H,10-11H2,1-5H3,(H,31,32).

What are the key properties of tert-butyl-[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]carbamic acid?

tert-butyl-[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]carbamic acid has a molecular weight of 476.60 g/mol, XLogP of 6.30, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl-[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]carbamic acid is sourced from PubChem (CID 139431011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).