N-[(1R,2S)-2-[tert-butyl(dimethyl)silyl]oxy-1-[5-(4-iodophenyl)-1,3,4-oxadiazol-2-yl]propyl]-3-chloro-4-isocyano-2-methylaniline;(1R,2S)-1-(3-chloro-4-isocyano-2-methylanilino)-1-[5-(4-iodophenyl)-1,3,4-oxadiazol-2-yl]propan-2-ol

C44H46Cl2I2N8O4Si — CID 160743316

About N-[(1R,2S)-2-[tert-butyl(dimethyl)silyl]oxy-1-[5-(4-iodophenyl)-1,3,4-oxadiazol-2-yl]propyl]-3-chloro-4-isocyano-2-methylaniline;(1R,2S)-1-(3-chloro-4-isocyano-2-methylanilino)-1-[5-(4-iodophenyl)-1,3,4-oxadiazol-2-yl]propan-2-ol

N-[(1R,2S)-2-[tert-butyl(dimethyl)silyl]oxy-1-[5-(4-iodophenyl)-1,3,4-oxadiazol-2-yl]propyl]-3-chloro-4-isocyano-2-methylaniline;(1R,2S)-1-(3-chloro-4-isocyano-2-methylanilino)-1-[5-(4-iodophenyl)-1,3,4-oxadiazol-2-yl]propan-2-ol (PubChem CID 160743316) has the molecular formula C44H46Cl2I2N8O4Si and a molecular weight of 1103.70 g/mol. Its IUPAC name is N-[(1R,2S)-2-[tert-butyl(dimethyl)silyl]oxy-1-[5-(4-iodophenyl)-1,3,4-oxadiazol-2-yl]propyl]-3-chloro-4-isocyano-2-methylaniline;(1R,2S)-1-(3-chloro-4-isocyano-2-methylanilino)-1-[5-(4-iodophenyl)-1,3,4-oxadiazol-2-yl]propan-2-ol.

Molecular Properties

• Compound Name: N-[(1R,2S)-2-[tert-butyl(dimethyl)silyl]oxy-1-[5-(4-iodophenyl)-1,3,4-oxadiazol-2-yl]propyl]-3-chloro-4-isocyano-2-methylaniline;(1R,2S)-1-(3-chloro-4-isocyano-2-methylanilino)-1-[5-(4-iodophenyl)-1,3,4-oxadiazol-2-yl]propan-2-ol
• PubChem CID: 160743316
• Molecular Formula: C44H46Cl2I2N8O4Si
• Molecular Weight: 1103.70 g/mol
• Exact Mass: 1102.09
• IUPAC Name: N-[(1R,2S)-2-[tert-butyl(dimethyl)silyl]oxy-1-[5-(4-iodophenyl)-1,3,4-oxadiazol-2-yl]propyl]-3-chloro-4-isocyano-2-methylaniline;(1R,2S)-1-(3-chloro-4-isocyano-2-methylanilino)-1-[5-(4-iodophenyl)-1,3,4-oxadiazol-2-yl]propan-2-ol
• SMILES: [C-]#[N+]c1ccc(N[C@@H](c2nnc(-c3ccc(I)cc3)o2)[C@H](C)O)c(C)c1Cl.[C-]#[N+]c1ccc(N[C@@H](c2nnc(-c3ccc(I)cc3)o2)[C@H](C)O[Si](C)(C)C(C)(C)C)c(C)c1Cl
• InChI: InChI=1S/C25H30ClIN4O2Si.C19H16ClIN4O2/c1-15-19(13-14-20(28-6)21(15)26)29-22(16(2)33-34(7,8)25(3,4)5)24-31-30-23(32-24)17-9-11-18(27)12-10-17;1-10-14(8-9-15(22-3)16(10)20)23-17(11(2)26)19-25-24-18(27-19)12-4-6-13(21)7-5-12/h9-14,16,22,29H,1-5,7-8H3;4-9,11,17,23,26H,1-2H3/t16-,22+;11-,17+/m00/s1
• InChIKey: RVWIPMNLUYTCGD-YYIWFABTSA-N
• XLogP: 13.81
• TPSA: 140.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1103.70
LogP ≤ 5	13.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S)-2-[tert-butyl(dimethyl)silyl]oxy-1-[5-(4-iodophenyl)-1,3,4-oxadiazol-2-yl]propyl]-3-chloro-4-isocyano-2-methylaniline;(1R,2S)-1-(3-chloro-4-isocyano-2-methylanilino)-1-[5-(4-iodophenyl)-1,3,4-oxadiazol-2-yl]propan-2-ol?

The IUPAC name of N-[(1R,2S)-2-[tert-butyl(dimethyl)silyl]oxy-1-[5-(4-iodophenyl)-1,3,4-oxadiazol-2-yl]propyl]-3-chloro-4-isocyano-2-methylaniline;(1R,2S)-1-(3-chloro-4-isocyano-2-methylanilino)-1-[5-(4-iodophenyl)-1,3,4-oxadiazol-2-yl]propan-2-ol (CID 160743316) is N-[(1R,2S)-2-[tert-butyl(dimethyl)silyl]oxy-1-[5-(4-iodophenyl)-1,3,4-oxadiazol-2-yl]propyl]-3-chloro-4-isocyano-2-methylaniline;(1R,2S)-1-(3-chloro-4-isocyano-2-methylanilino)-1-[5-(4-iodophenyl)-1,3,4-oxadiazol-2-yl]propan-2-ol.

What is the SMILES notation for N-[(1R,2S)-2-[tert-butyl(dimethyl)silyl]oxy-1-[5-(4-iodophenyl)-1,3,4-oxadiazol-2-yl]propyl]-3-chloro-4-isocyano-2-methylaniline;(1R,2S)-1-(3-chloro-4-isocyano-2-methylanilino)-1-[5-(4-iodophenyl)-1,3,4-oxadiazol-2-yl]propan-2-ol?

The canonical SMILES for N-[(1R,2S)-2-[tert-butyl(dimethyl)silyl]oxy-1-[5-(4-iodophenyl)-1,3,4-oxadiazol-2-yl]propyl]-3-chloro-4-isocyano-2-methylaniline;(1R,2S)-1-(3-chloro-4-isocyano-2-methylanilino)-1-[5-(4-iodophenyl)-1,3,4-oxadiazol-2-yl]propan-2-ol is [C-]#[N+]c1ccc(N[C@@H](c2nnc(-c3ccc(I)cc3)o2)[C@H](C)O)c(C)c1Cl.[C-]#[N+]c1ccc(N[C@@H](c2nnc(-c3ccc(I)cc3)o2)[C@H](C)O[Si](C)(C)C(C)(C)C)c(C)c1Cl.

What is the InChIKey of N-[(1R,2S)-2-[tert-butyl(dimethyl)silyl]oxy-1-[5-(4-iodophenyl)-1,3,4-oxadiazol-2-yl]propyl]-3-chloro-4-isocyano-2-methylaniline;(1R,2S)-1-(3-chloro-4-isocyano-2-methylanilino)-1-[5-(4-iodophenyl)-1,3,4-oxadiazol-2-yl]propan-2-ol?

The InChIKey is RVWIPMNLUYTCGD-YYIWFABTSA-N. The full InChI is InChI=1S/C25H30ClIN4O2Si.C19H16ClIN4O2/c1-15-19(13-14-20(28-6)21(15)26)29-22(16(2)33-34(7,8)25(3,4)5)24-31-30-23(32-24)17-9-11-18(27)12-10-17;1-10-14(8-9-15(22-3)16(10)20)23-17(11(2)26)19-25-24-18(27-19)12-4-6-13(21)7-5-12/h9-14,16,22,29H,1-5,7-8H3;4-9,11,17,23,26H,1-2H3/t16-,22+;11-,17+/m00/s1.

What are the key properties of N-[(1R,2S)-2-[tert-butyl(dimethyl)silyl]oxy-1-[5-(4-iodophenyl)-1,3,4-oxadiazol-2-yl]propyl]-3-chloro-4-isocyano-2-methylaniline;(1R,2S)-1-(3-chloro-4-isocyano-2-methylanilino)-1-[5-(4-iodophenyl)-1,3,4-oxadiazol-2-yl]propan-2-ol?

N-[(1R,2S)-2-[tert-butyl(dimethyl)silyl]oxy-1-[5-(4-iodophenyl)-1,3,4-oxadiazol-2-yl]propyl]-3-chloro-4-isocyano-2-methylaniline;(1R,2S)-1-(3-chloro-4-isocyano-2-methylanilino)-1-[5-(4-iodophenyl)-1,3,4-oxadiazol-2-yl]propan-2-ol has a molecular weight of 1103.70 g/mol, XLogP of 13.81, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R,2S)-2-[tert-butyl(dimethyl)silyl]oxy-1-[5-(4-iodophenyl)-1,3,4-oxadiazol-2-yl]propyl]-3-chloro-4-isocyano-2-methylaniline;(1R,2S)-1-(3-chloro-4-isocyano-2-methylanilino)-1-[5-(4-iodophenyl)-1,3,4-oxadiazol-2-yl]propan-2-ol is sourced from PubChem (CID 160743316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).