6-amino-4-[4-[(2S)-2-[tert-butyl(dimethyl)silyl]oxypropoxy]phenyl]-2-[[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-5-isocyanopyridine-3-carbonitrile

C33H36FN5O3SSi — CID 58284254

IUPAC6-amino-4-[4-[(2S)-2-[tert-butyl(dimethyl)silyl]oxypropoxy]phenyl]-2-[[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-5-isocyanopyridine-3-carbonitrile
SMILES[C-]#[N+]c1c(N)nc(SCc2nc(-c3ccc(F)cc3)oc2C)c(C#N)c1-c1ccc(OC[C@H](C)O[Si](C)(C)C(C)(C)C)cc1
InChIInChI=1S/C33H36FN5O3SSi/c1-20(42-44(7,8)33(3,4)5)18-40-25-15-11-22(12-16-25)28-26(17-35)32(39-30(36)29(28)37-6)43-19-27-21(2)41-31(38-27)23-9-13-24(34)14-10-23/h9-16,20H,18-19H2,1-5,7-8H3,(H2,36,39)/t20-/m0/s1
InChIKeyMNOITMMMYCKPSG-FQEVSTJZSA-N
MW629.83 g/mol
LogP8.94
Rot. Bonds10

About 6-amino-4-[4-[(2S)-2-[tert-butyl(dimethyl)silyl]oxypropoxy]phenyl]-2-[[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-5-isocyanopyridine-3-carbonitrile

6-amino-4-[4-[(2S)-2-[tert-butyl(dimethyl)silyl]oxypropoxy]phenyl]-2-[[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-5-isocyanopyridine-3-carbonitrile (PubChem CID 58284254) has the molecular formula C33H36FN5O3SSi and a molecular weight of 629.83 g/mol. Its IUPAC name is 6-amino-4-[4-[(2S)-2-[tert-butyl(dimethyl)silyl]oxypropoxy]phenyl]-2-[[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-5-isocyanopyridine-3-carbonitrile.

Molecular Properties

Compound Name6-amino-4-[4-[(2S)-2-[tert-butyl(dimethyl)silyl]oxypropoxy]phenyl]-2-[[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-5-isocyanopyridine-3-carbonitrile
PubChem CID58284254
Molecular FormulaC33H36FN5O3SSi
Molecular Weight629.83 g/mol
Exact Mass629.23
IUPAC Name6-amino-4-[4-[(2S)-2-[tert-butyl(dimethyl)silyl]oxypropoxy]phenyl]-2-[[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-5-isocyanopyridine-3-carbonitrile
SMILES[C-]#[N+]c1c(N)nc(SCc2nc(-c3ccc(F)cc3)oc2C)c(C#N)c1-c1ccc(OC[C@H](C)O[Si](C)(C)C(C)(C)C)cc1
InChIInChI=1S/C33H36FN5O3SSi/c1-20(42-44(7,8)33(3,4)5)18-40-25-15-11-22(12-16-25)28-26(17-35)32(39-30(36)29(28)37-6)43-19-27-21(2)41-31(38-27)23-9-13-24(34)14-10-23/h9-16,20H,18-19H2,1-5,7-8H3,(H2,36,39)/t20-/m0/s1
InChIKeyMNOITMMMYCKPSG-FQEVSTJZSA-N
XLogP8.94
TPSA111.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.83
LogP ≤ 58.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-amino-4-[4-[(2S)-2-[tert-butyl(dimethyl)silyl]oxypropoxy]phenyl]-2-[[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-5-isocyanopyridine-3-carbonitrile?
The IUPAC name of 6-amino-4-[4-[(2S)-2-[tert-butyl(dimethyl)silyl]oxypropoxy]phenyl]-2-[[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-5-isocyanopyridine-3-carbonitrile (CID 58284254) is 6-amino-4-[4-[(2S)-2-[tert-butyl(dimethyl)silyl]oxypropoxy]phenyl]-2-[[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-5-isocyanopyridine-3-carbonitrile.
What is the SMILES notation for 6-amino-4-[4-[(2S)-2-[tert-butyl(dimethyl)silyl]oxypropoxy]phenyl]-2-[[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-5-isocyanopyridine-3-carbonitrile?
The canonical SMILES for 6-amino-4-[4-[(2S)-2-[tert-butyl(dimethyl)silyl]oxypropoxy]phenyl]-2-[[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-5-isocyanopyridine-3-carbonitrile is [C-]#[N+]c1c(N)nc(SCc2nc(-c3ccc(F)cc3)oc2C)c(C#N)c1-c1ccc(OC[C@H](C)O[Si](C)(C)C(C)(C)C)cc1.
What is the InChIKey of 6-amino-4-[4-[(2S)-2-[tert-butyl(dimethyl)silyl]oxypropoxy]phenyl]-2-[[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-5-isocyanopyridine-3-carbonitrile?
The InChIKey is MNOITMMMYCKPSG-FQEVSTJZSA-N. The full InChI is InChI=1S/C33H36FN5O3SSi/c1-20(42-44(7,8)33(3,4)5)18-40-25-15-11-22(12-16-25)28-26(17-35)32(39-30(36)29(28)37-6)43-19-27-21(2)41-31(38-27)23-9-13-24(34)14-10-23/h9-16,20H,18-19H2,1-5,7-8H3,(H2,36,39)/t20-/m0/s1.
What are the key properties of 6-amino-4-[4-[(2S)-2-[tert-butyl(dimethyl)silyl]oxypropoxy]phenyl]-2-[[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-5-isocyanopyridine-3-carbonitrile?
6-amino-4-[4-[(2S)-2-[tert-butyl(dimethyl)silyl]oxypropoxy]phenyl]-2-[[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-5-isocyanopyridine-3-carbonitrile has a molecular weight of 629.83 g/mol, XLogP of 8.94, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-4-[4-[(2S)-2-[tert-butyl(dimethyl)silyl]oxypropoxy]phenyl]-2-[[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-5-isocyanopyridine-3-carbonitrile is sourced from PubChem (CID 58284254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).