4-[[(1R,2S)-2-[tert-butyl(dimethyl)silyl]oxy-1-[5-[4-[tert-butyl(dimethyl)silyl]oxy-3-chlorophenyl]-1,3,4-oxadiazol-2-yl]propyl]amino]-2-chloro-3-methylbenzonitrile

C31H44Cl2N4O3Si2 — CID 67006759

About 4-[[(1R,2S)-2-[tert-butyl(dimethyl)silyl]oxy-1-[5-[4-[tert-butyl(dimethyl)silyl]oxy-3-chlorophenyl]-1,3,4-oxadiazol-2-yl]propyl]amino]-2-chloro-3-methylbenzonitrile

4-[[(1R,2S)-2-[tert-butyl(dimethyl)silyl]oxy-1-[5-[4-[tert-butyl(dimethyl)silyl]oxy-3-chlorophenyl]-1,3,4-oxadiazol-2-yl]propyl]amino]-2-chloro-3-methylbenzonitrile (PubChem CID 67006759) has the molecular formula C31H44Cl2N4O3Si2 and a molecular weight of 647.80 g/mol. Its IUPAC name is 4-[[(1R,2S)-2-[tert-butyl(dimethyl)silyl]oxy-1-[5-[4-[tert-butyl(dimethyl)silyl]oxy-3-chlorophenyl]-1,3,4-oxadiazol-2-yl]propyl]amino]-2-chloro-3-methylbenzonitrile.

Molecular Properties

• Compound Name: 4-[[(1R,2S)-2-[tert-butyl(dimethyl)silyl]oxy-1-[5-[4-[tert-butyl(dimethyl)silyl]oxy-3-chlorophenyl]-1,3,4-oxadiazol-2-yl]propyl]amino]-2-chloro-3-methylbenzonitrile
• PubChem CID: 67006759
• Molecular Formula: C31H44Cl2N4O3Si2
• Molecular Weight: 647.80 g/mol
• Exact Mass: 646.23
• IUPAC Name: 4-[[(1R,2S)-2-[tert-butyl(dimethyl)silyl]oxy-1-[5-[4-[tert-butyl(dimethyl)silyl]oxy-3-chlorophenyl]-1,3,4-oxadiazol-2-yl]propyl]amino]-2-chloro-3-methylbenzonitrile
• SMILES: Cc1c(N[C@@H](c2nnc(-c3ccc(O[Si](C)(C)C(C)(C)C)c(Cl)c3)o2)[C@H](C)O[Si](C)(C)C(C)(C)C)ccc(C#N)c1Cl
• InChI: InChI=1S/C31H44Cl2N4O3Si2/c1-19-24(15-13-22(18-34)26(19)33)35-27(20(2)39-41(9,10)30(3,4)5)29-37-36-28(38-29)21-14-16-25(23(32)17-21)40-42(11,12)31(6,7)8/h13-17,20,27,35H,1-12H3/t20-,27+/m0/s1
• InChIKey: QNHLMRUYEADAAN-CCLHPLFOSA-N
• XLogP: 10.17
• TPSA: 93.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.80
LogP ≤ 5	10.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[(1R,2S)-2-[tert-butyl(dimethyl)silyl]oxy-1-[5-[4-[tert-butyl(dimethyl)silyl]oxy-3-chlorophenyl]-1,3,4-oxadiazol-2-yl]propyl]amino]-2-chloro-3-methylbenzonitrile?

The IUPAC name of 4-[[(1R,2S)-2-[tert-butyl(dimethyl)silyl]oxy-1-[5-[4-[tert-butyl(dimethyl)silyl]oxy-3-chlorophenyl]-1,3,4-oxadiazol-2-yl]propyl]amino]-2-chloro-3-methylbenzonitrile (CID 67006759) is 4-[[(1R,2S)-2-[tert-butyl(dimethyl)silyl]oxy-1-[5-[4-[tert-butyl(dimethyl)silyl]oxy-3-chlorophenyl]-1,3,4-oxadiazol-2-yl]propyl]amino]-2-chloro-3-methylbenzonitrile.

What is the SMILES notation for 4-[[(1R,2S)-2-[tert-butyl(dimethyl)silyl]oxy-1-[5-[4-[tert-butyl(dimethyl)silyl]oxy-3-chlorophenyl]-1,3,4-oxadiazol-2-yl]propyl]amino]-2-chloro-3-methylbenzonitrile?

The canonical SMILES for 4-[[(1R,2S)-2-[tert-butyl(dimethyl)silyl]oxy-1-[5-[4-[tert-butyl(dimethyl)silyl]oxy-3-chlorophenyl]-1,3,4-oxadiazol-2-yl]propyl]amino]-2-chloro-3-methylbenzonitrile is Cc1c(N[C@@H](c2nnc(-c3ccc(O[Si](C)(C)C(C)(C)C)c(Cl)c3)o2)[C@H](C)O[Si](C)(C)C(C)(C)C)ccc(C#N)c1Cl.

What is the InChIKey of 4-[[(1R,2S)-2-[tert-butyl(dimethyl)silyl]oxy-1-[5-[4-[tert-butyl(dimethyl)silyl]oxy-3-chlorophenyl]-1,3,4-oxadiazol-2-yl]propyl]amino]-2-chloro-3-methylbenzonitrile?

The InChIKey is QNHLMRUYEADAAN-CCLHPLFOSA-N. The full InChI is InChI=1S/C31H44Cl2N4O3Si2/c1-19-24(15-13-22(18-34)26(19)33)35-27(20(2)39-41(9,10)30(3,4)5)29-37-36-28(38-29)21-14-16-25(23(32)17-21)40-42(11,12)31(6,7)8/h13-17,20,27,35H,1-12H3/t20-,27+/m0/s1.

What are the key properties of 4-[[(1R,2S)-2-[tert-butyl(dimethyl)silyl]oxy-1-[5-[4-[tert-butyl(dimethyl)silyl]oxy-3-chlorophenyl]-1,3,4-oxadiazol-2-yl]propyl]amino]-2-chloro-3-methylbenzonitrile?

4-[[(1R,2S)-2-[tert-butyl(dimethyl)silyl]oxy-1-[5-[4-[tert-butyl(dimethyl)silyl]oxy-3-chlorophenyl]-1,3,4-oxadiazol-2-yl]propyl]amino]-2-chloro-3-methylbenzonitrile has a molecular weight of 647.80 g/mol, XLogP of 10.17, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(1R,2S)-2-[tert-butyl(dimethyl)silyl]oxy-1-[5-[4-[tert-butyl(dimethyl)silyl]oxy-3-chlorophenyl]-1,3,4-oxadiazol-2-yl]propyl]amino]-2-chloro-3-methylbenzonitrile is sourced from PubChem (CID 67006759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).