tert-butyl N-[(1R)-1-(5-butylsulfanyl-1,3,4-oxadiazol-2-yl)-2-(1H-indol-3-yl)ethyl]carbamate

C21H28N4O3S — CID 6577498

About tert-butyl N-[(1R)-1-(5-butylsulfanyl-1,3,4-oxadiazol-2-yl)-2-(1H-indol-3-yl)ethyl]carbamate

tert-butyl N-[(1R)-1-(5-butylsulfanyl-1,3,4-oxadiazol-2-yl)-2-(1H-indol-3-yl)ethyl]carbamate (PubChem CID 6577498) has the molecular formula C21H28N4O3S and a molecular weight of 416.55 g/mol. Its IUPAC name is tert-butyl N-[(1R)-1-(5-butylsulfanyl-1,3,4-oxadiazol-2-yl)-2-(1H-indol-3-yl)ethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(1R)-1-(5-butylsulfanyl-1,3,4-oxadiazol-2-yl)-2-(1H-indol-3-yl)ethyl]carbamate
• PubChem CID: 6577498
• Molecular Formula: C21H28N4O3S
• Molecular Weight: 416.55 g/mol
• Exact Mass: 416.19
• IUPAC Name: tert-butyl N-[(1R)-1-(5-butylsulfanyl-1,3,4-oxadiazol-2-yl)-2-(1H-indol-3-yl)ethyl]carbamate
• SMILES: CCCCSc1nnc([C@@H](Cc2c[nH]c3ccccc23)NC(=O)OC(C)(C)C)o1
• InChI: InChI=1S/C21H28N4O3S/c1-5-6-11-29-20-25-24-18(27-20)17(23-19(26)28-21(2,3)4)12-14-13-22-16-10-8-7-9-15(14)16/h7-10,13,17,22H,5-6,11-12H2,1-4H3,(H,23,26)/t17-/m1/s1
• InChIKey: CGOVICVGULLSKD-QGZVFWFLSA-N
• XLogP: 5.25
• TPSA: 93.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	416.55
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R)-1-(5-butylsulfanyl-1,3,4-oxadiazol-2-yl)-2-(1H-indol-3-yl)ethyl]carbamate?

The IUPAC name of tert-butyl N-[(1R)-1-(5-butylsulfanyl-1,3,4-oxadiazol-2-yl)-2-(1H-indol-3-yl)ethyl]carbamate (CID 6577498) is tert-butyl N-[(1R)-1-(5-butylsulfanyl-1,3,4-oxadiazol-2-yl)-2-(1H-indol-3-yl)ethyl]carbamate.

What is the SMILES notation for tert-butyl N-[(1R)-1-(5-butylsulfanyl-1,3,4-oxadiazol-2-yl)-2-(1H-indol-3-yl)ethyl]carbamate?

The canonical SMILES for tert-butyl N-[(1R)-1-(5-butylsulfanyl-1,3,4-oxadiazol-2-yl)-2-(1H-indol-3-yl)ethyl]carbamate is CCCCSc1nnc([C@@H](Cc2c[nH]c3ccccc23)NC(=O)OC(C)(C)C)o1.

What is the InChIKey of tert-butyl N-[(1R)-1-(5-butylsulfanyl-1,3,4-oxadiazol-2-yl)-2-(1H-indol-3-yl)ethyl]carbamate?

The InChIKey is CGOVICVGULLSKD-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H28N4O3S/c1-5-6-11-29-20-25-24-18(27-20)17(23-19(26)28-21(2,3)4)12-14-13-22-16-10-8-7-9-15(14)16/h7-10,13,17,22H,5-6,11-12H2,1-4H3,(H,23,26)/t17-/m1/s1.

What are the key properties of tert-butyl N-[(1R)-1-(5-butylsulfanyl-1,3,4-oxadiazol-2-yl)-2-(1H-indol-3-yl)ethyl]carbamate?

tert-butyl N-[(1R)-1-(5-butylsulfanyl-1,3,4-oxadiazol-2-yl)-2-(1H-indol-3-yl)ethyl]carbamate has a molecular weight of 416.55 g/mol, XLogP of 5.25, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(1R)-1-(5-butylsulfanyl-1,3,4-oxadiazol-2-yl)-2-(1H-indol-3-yl)ethyl]carbamate is sourced from PubChem (CID 6577498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).