tert-butyl N-[5-[5-[5-(3-chloro-4-thiophen-3-ylphenyl)-1,2,4-oxadiazol-3-yl]-1-benzofuran-2-yl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate

C31H30ClN3O6S — CID 86660624

About tert-butyl N-[5-[5-[5-(3-chloro-4-thiophen-3-ylphenyl)-1,2,4-oxadiazol-3-yl]-1-benzofuran-2-yl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate

tert-butyl N-[5-[5-[5-(3-chloro-4-thiophen-3-ylphenyl)-1,2,4-oxadiazol-3-yl]-1-benzofuran-2-yl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate (PubChem CID 86660624) has the molecular formula C31H30ClN3O6S and a molecular weight of 608.12 g/mol. Its IUPAC name is tert-butyl N-[5-[5-[5-(3-chloro-4-thiophen-3-ylphenyl)-1,2,4-oxadiazol-3-yl]-1-benzofuran-2-yl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[5-[5-[5-(3-chloro-4-thiophen-3-ylphenyl)-1,2,4-oxadiazol-3-yl]-1-benzofuran-2-yl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate
• PubChem CID: 86660624
• Molecular Formula: C31H30ClN3O6S
• Molecular Weight: 608.12 g/mol
• Exact Mass: 607.15
• IUPAC Name: tert-butyl N-[5-[5-[5-(3-chloro-4-thiophen-3-ylphenyl)-1,2,4-oxadiazol-3-yl]-1-benzofuran-2-yl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate
• SMILES: CC(C)(C)OC(=O)NC1(c2cc3cc(-c4noc(-c5ccc(-c6ccsc6)c(Cl)c5)n4)ccc3o2)COC(C)(C)OC1
• InChI: InChI=1S/C31H30ClN3O6S/c1-29(2,3)40-28(36)34-31(16-37-30(4,5)38-17-31)25-14-21-12-18(7-9-24(21)39-25)26-33-27(41-35-26)19-6-8-22(23(32)13-19)20-10-11-42-15-20/h6-15H,16-17H2,1-5H3,(H,34,36)
• InChIKey: HCEHUUTZHVXJLM-UHFFFAOYSA-N
• XLogP: 8.03
• TPSA: 108.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.12
LogP ≤ 5	8.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[5-[5-(3-chloro-4-thiophen-3-ylphenyl)-1,2,4-oxadiazol-3-yl]-1-benzofuran-2-yl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate?

The IUPAC name of tert-butyl N-[5-[5-[5-(3-chloro-4-thiophen-3-ylphenyl)-1,2,4-oxadiazol-3-yl]-1-benzofuran-2-yl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate (CID 86660624) is tert-butyl N-[5-[5-[5-(3-chloro-4-thiophen-3-ylphenyl)-1,2,4-oxadiazol-3-yl]-1-benzofuran-2-yl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate.

What is the SMILES notation for tert-butyl N-[5-[5-[5-(3-chloro-4-thiophen-3-ylphenyl)-1,2,4-oxadiazol-3-yl]-1-benzofuran-2-yl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate?

The canonical SMILES for tert-butyl N-[5-[5-[5-(3-chloro-4-thiophen-3-ylphenyl)-1,2,4-oxadiazol-3-yl]-1-benzofuran-2-yl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate is CC(C)(C)OC(=O)NC1(c2cc3cc(-c4noc(-c5ccc(-c6ccsc6)c(Cl)c5)n4)ccc3o2)COC(C)(C)OC1.

What is the InChIKey of tert-butyl N-[5-[5-[5-(3-chloro-4-thiophen-3-ylphenyl)-1,2,4-oxadiazol-3-yl]-1-benzofuran-2-yl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate?

The InChIKey is HCEHUUTZHVXJLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30ClN3O6S/c1-29(2,3)40-28(36)34-31(16-37-30(4,5)38-17-31)25-14-21-12-18(7-9-24(21)39-25)26-33-27(41-35-26)19-6-8-22(23(32)13-19)20-10-11-42-15-20/h6-15H,16-17H2,1-5H3,(H,34,36).

What are the key properties of tert-butyl N-[5-[5-[5-(3-chloro-4-thiophen-3-ylphenyl)-1,2,4-oxadiazol-3-yl]-1-benzofuran-2-yl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate?

tert-butyl N-[5-[5-[5-(3-chloro-4-thiophen-3-ylphenyl)-1,2,4-oxadiazol-3-yl]-1-benzofuran-2-yl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate has a molecular weight of 608.12 g/mol, XLogP of 8.03, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[5-[5-[5-(3-chloro-4-thiophen-3-ylphenyl)-1,2,4-oxadiazol-3-yl]-1-benzofuran-2-yl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate is sourced from PubChem (CID 86660624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).