5-[C-[5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2,3-difluorophenyl]-N-hydroxycarbonimidoyl]-1,3-thiazole-4-carbonitrile

C34H36F2N4O3SSi — CID 87369096

IUPAC5-[C-[5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2,3-difluorophenyl]-N-hydroxycarbonimidoyl]-1,3-thiazole-4-carbonitrile
SMILESC[C@@H]1CN(c2c(CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)cc(C(=NO)c3scnc3C#N)c(F)c2F)C[C@H](C)O1
InChIInChI=1S/C34H36F2N4O3SSi/c1-22-18-40(19-23(2)43-22)32-24(16-27(29(35)30(32)36)31(39-41)33-28(17-37)38-21-44-33)20-42-45(34(3,4)5,25-12-8-6-9-13-25)26-14-10-7-11-15-26/h6-16,21-23,41H,18-20H2,1-5H3/t22-,23+
InChIKeyNFAKRYNMZQFRFW-ZRZAMGCNSA-N
MW646.84 g/mol
LogP6.21
Rot. Bonds8

About 5-[C-[5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2,3-difluorophenyl]-N-hydroxycarbonimidoyl]-1,3-thiazole-4-carbonitrile

5-[C-[5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2,3-difluorophenyl]-N-hydroxycarbonimidoyl]-1,3-thiazole-4-carbonitrile (PubChem CID 87369096) has the molecular formula C34H36F2N4O3SSi and a molecular weight of 646.84 g/mol. Its IUPAC name is 5-[C-[5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2,3-difluorophenyl]-N-hydroxycarbonimidoyl]-1,3-thiazole-4-carbonitrile.

Molecular Properties

Compound Name5-[C-[5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2,3-difluorophenyl]-N-hydroxycarbonimidoyl]-1,3-thiazole-4-carbonitrile
PubChem CID87369096
Molecular FormulaC34H36F2N4O3SSi
Molecular Weight646.84 g/mol
Exact Mass646.22
IUPAC Name5-[C-[5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2,3-difluorophenyl]-N-hydroxycarbonimidoyl]-1,3-thiazole-4-carbonitrile
SMILESC[C@@H]1CN(c2c(CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)cc(C(=NO)c3scnc3C#N)c(F)c2F)C[C@H](C)O1
InChIInChI=1S/C34H36F2N4O3SSi/c1-22-18-40(19-23(2)43-22)32-24(16-27(29(35)30(32)36)31(39-41)33-28(17-37)38-21-44-33)20-42-45(34(3,4)5,25-12-8-6-9-13-25)26-14-10-7-11-15-26/h6-16,21-23,41H,18-20H2,1-5H3/t22-,23+
InChIKeyNFAKRYNMZQFRFW-ZRZAMGCNSA-N
XLogP6.21
TPSA90.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.84
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[C-[5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2,3-difluorophenyl]-N-hydroxycarbonimidoyl]-1,3-thiazole-4-carbonitrile?
The IUPAC name of 5-[C-[5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2,3-difluorophenyl]-N-hydroxycarbonimidoyl]-1,3-thiazole-4-carbonitrile (CID 87369096) is 5-[C-[5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2,3-difluorophenyl]-N-hydroxycarbonimidoyl]-1,3-thiazole-4-carbonitrile.
What is the SMILES notation for 5-[C-[5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2,3-difluorophenyl]-N-hydroxycarbonimidoyl]-1,3-thiazole-4-carbonitrile?
The canonical SMILES for 5-[C-[5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2,3-difluorophenyl]-N-hydroxycarbonimidoyl]-1,3-thiazole-4-carbonitrile is C[C@@H]1CN(c2c(CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)cc(C(=NO)c3scnc3C#N)c(F)c2F)C[C@H](C)O1.
What is the InChIKey of 5-[C-[5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2,3-difluorophenyl]-N-hydroxycarbonimidoyl]-1,3-thiazole-4-carbonitrile?
The InChIKey is NFAKRYNMZQFRFW-ZRZAMGCNSA-N. The full InChI is InChI=1S/C34H36F2N4O3SSi/c1-22-18-40(19-23(2)43-22)32-24(16-27(29(35)30(32)36)31(39-41)33-28(17-37)38-21-44-33)20-42-45(34(3,4)5,25-12-8-6-9-13-25)26-14-10-7-11-15-26/h6-16,21-23,41H,18-20H2,1-5H3/t22-,23+.
What are the key properties of 5-[C-[5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2,3-difluorophenyl]-N-hydroxycarbonimidoyl]-1,3-thiazole-4-carbonitrile?
5-[C-[5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2,3-difluorophenyl]-N-hydroxycarbonimidoyl]-1,3-thiazole-4-carbonitrile has a molecular weight of 646.84 g/mol, XLogP of 6.21, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[C-[5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2,3-difluorophenyl]-N-hydroxycarbonimidoyl]-1,3-thiazole-4-carbonitrile is sourced from PubChem (CID 87369096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).