tert-butyl N-[(1R,2R)-1-[5-[(3,4-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-methylbutyl]carbamate

C19H25Cl2N3O3S — CID 92508634

About tert-butyl N-[(1R,2R)-1-[5-[(3,4-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-methylbutyl]carbamate

tert-butyl N-[(1R,2R)-1-[5-[(3,4-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-methylbutyl]carbamate (PubChem CID 92508634) has the molecular formula C19H25Cl2N3O3S and a molecular weight of 446.40 g/mol. Its IUPAC name is tert-butyl N-[(1R,2R)-1-[5-[(3,4-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-methylbutyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(1R,2R)-1-[5-[(3,4-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-methylbutyl]carbamate
• PubChem CID: 92508634
• Molecular Formula: C19H25Cl2N3O3S
• Molecular Weight: 446.40 g/mol
• Exact Mass: 445.10
• IUPAC Name: tert-butyl N-[(1R,2R)-1-[5-[(3,4-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-methylbutyl]carbamate
• SMILES: CC[C@@H](C)[C@@H](NC(=O)OC(C)(C)C)c1nnc(SCc2ccc(Cl)c(Cl)c2)o1
• InChI: InChI=1S/C19H25Cl2N3O3S/c1-6-11(2)15(22-17(25)27-19(3,4)5)16-23-24-18(26-16)28-10-12-7-8-13(20)14(21)9-12/h7-9,11,15H,6,10H2,1-5H3,(H,22,25)/t11-,15-/m1/s1
• InChIKey: OTNJZKCUWMEFEG-IAQYHMDHSA-N
• XLogP: 6.28
• TPSA: 77.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.40
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R,2R)-1-[5-[(3,4-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-methylbutyl]carbamate?

The IUPAC name of tert-butyl N-[(1R,2R)-1-[5-[(3,4-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-methylbutyl]carbamate (CID 92508634) is tert-butyl N-[(1R,2R)-1-[5-[(3,4-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-methylbutyl]carbamate.

What is the SMILES notation for tert-butyl N-[(1R,2R)-1-[5-[(3,4-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-methylbutyl]carbamate?

The canonical SMILES for tert-butyl N-[(1R,2R)-1-[5-[(3,4-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-methylbutyl]carbamate is CC[C@@H](C)[C@@H](NC(=O)OC(C)(C)C)c1nnc(SCc2ccc(Cl)c(Cl)c2)o1.

What is the InChIKey of tert-butyl N-[(1R,2R)-1-[5-[(3,4-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-methylbutyl]carbamate?

The InChIKey is OTNJZKCUWMEFEG-IAQYHMDHSA-N. The full InChI is InChI=1S/C19H25Cl2N3O3S/c1-6-11(2)15(22-17(25)27-19(3,4)5)16-23-24-18(26-16)28-10-12-7-8-13(20)14(21)9-12/h7-9,11,15H,6,10H2,1-5H3,(H,22,25)/t11-,15-/m1/s1.

What are the key properties of tert-butyl N-[(1R,2R)-1-[5-[(3,4-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-methylbutyl]carbamate?

tert-butyl N-[(1R,2R)-1-[5-[(3,4-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-methylbutyl]carbamate has a molecular weight of 446.40 g/mol, XLogP of 6.28, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(1R,2R)-1-[5-[(3,4-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-methylbutyl]carbamate is sourced from PubChem (CID 92508634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).