(R)-N-[(1S)-1-[4,5-dibromo-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-6-[2-(1,2-oxazol-3-yl)-1,3-dioxolan-2-yl]hexyl]-2-methylpropane-2-sulfinamide

C25H42Br2N4O5SSi — CID 162464700

IUPAC(R)-N-[(1S)-1-[4,5-dibromo-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-6-[2-(1,2-oxazol-3-yl)-1,3-dioxolan-2-yl]hexyl]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)[S@@](=O)N[C@@H](CCCCCC1(c2ccon2)OCCO1)c1nc(Br)c(Br)n1COCC[Si](C)(C)C
InChIInChI=1S/C25H42Br2N4O5SSi/c1-24(2,3)37(32)30-19(23-28-21(26)22(27)31(23)18-33-16-17-38(4,5)6)10-8-7-9-12-25(34-14-15-35-25)20-11-13-36-29-20/h11,13,19,30H,7-10,12,14-18H2,1-6H3/t19-,37+/m0/s1
InChIKeyIQTZTPSVLZPESI-QATCLMTPSA-N
MW698.59 g/mol
LogP6.65
Rot. Bonds15

About (R)-N-[(1S)-1-[4,5-dibromo-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-6-[2-(1,2-oxazol-3-yl)-1,3-dioxolan-2-yl]hexyl]-2-methylpropane-2-sulfinamide

(R)-N-[(1S)-1-[4,5-dibromo-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-6-[2-(1,2-oxazol-3-yl)-1,3-dioxolan-2-yl]hexyl]-2-methylpropane-2-sulfinamide (PubChem CID 162464700) has the molecular formula C25H42Br2N4O5SSi and a molecular weight of 698.59 g/mol. Its IUPAC name is (R)-N-[(1S)-1-[4,5-dibromo-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-6-[2-(1,2-oxazol-3-yl)-1,3-dioxolan-2-yl]hexyl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound Name(R)-N-[(1S)-1-[4,5-dibromo-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-6-[2-(1,2-oxazol-3-yl)-1,3-dioxolan-2-yl]hexyl]-2-methylpropane-2-sulfinamide
PubChem CID162464700
Molecular FormulaC25H42Br2N4O5SSi
Molecular Weight698.59 g/mol
Exact Mass696.10
IUPAC Name(R)-N-[(1S)-1-[4,5-dibromo-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-6-[2-(1,2-oxazol-3-yl)-1,3-dioxolan-2-yl]hexyl]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)[S@@](=O)N[C@@H](CCCCCC1(c2ccon2)OCCO1)c1nc(Br)c(Br)n1COCC[Si](C)(C)C
InChIInChI=1S/C25H42Br2N4O5SSi/c1-24(2,3)37(32)30-19(23-28-21(26)22(27)31(23)18-33-16-17-38(4,5)6)10-8-7-9-12-25(34-14-15-35-25)20-11-13-36-29-20/h11,13,19,30H,7-10,12,14-18H2,1-6H3/t19-,37+/m0/s1
InChIKeyIQTZTPSVLZPESI-QATCLMTPSA-N
XLogP6.65
TPSA100.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.59
LogP ≤ 56.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(R)-N-[(1S)-1-[5-(2-ethyl-7-methoxy-1-oxoisoquinolin-6-yl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-6-[2-(1,2-oxazol-3-yl)-1,3-dioxolan-2-yl]hexyl]-2-methylpropane-2-sulfinamide
CID 162464730
N-[(1S)-1-[4,5-dibromo-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]but-3-enyl]-2-methylpropane-2-sulfinamide
CID 67355348
(NE,R)-2-methyl-N-[2-[3-[2-(1,2-oxazol-3-yl)-1,3-dioxolan-2-yl]propoxy]ethylidene]propane-2-sulfinamide
CID 154649102
N-[(S)-[5-[(R)-cyclopropyl-(1,3-dioxoisoindol-2-yl)methyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-(2,2-dimethyloxan-4-yl)methyl]-2-methylpropane-2-sulfinamide
CID 172509239
2-[(4,5-dibromo-2-methoxyimidazol-1-yl)methoxy]ethyl-trimethylsilane
CID 156708294
(R)-N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-7-oxononyl]-2-methylpropane-2-sulfinamide
CID 162506824
(S)-N-[(1R)-1-[5-[(1R)-1-(1,3-dioxoisoindol-2-yl)ethyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-4,4,4-trifluoro-3,3-dimethylbutyl]-2-methylpropane-2-sulfinamide
CID 171777679
(1S)-1-[4-bromo-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-6-(2-ethyl-1,3-dioxolan-2-yl)hexan-1-amine
CID 162506696
(R)-N-[(1R)-1-[5-[(1S)-1-amino-2-methoxyethyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyethyl]-2-methylpropane-2-sulfinamide
CID 171778899
(R)-N-[(1R)-1-[5-[(1S)-1-(5,5-difluoro-2-oxo-1,3-diazinan-1-yl)-2-methoxyethyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyethyl]-2-methylpropane-2-sulfinamide
CID 171778858
(R)-2-methyl-N-[(1R)-1-[5-[(1R)-1-[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]ethyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyethyl]propane-2-sulfinamide
CID 171778871
(R)-N-[(1R)-1-[5-[(R)-[[(2R)-2-amino-4,4,4-trifluorobutyl]amino]-cyclopropylmethyl]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyethyl]-2-methylpropane-2-sulfinamide
CID 171778829

Frequently Asked Questions

What is the IUPAC name of (R)-N-[(1S)-1-[4,5-dibromo-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-6-[2-(1,2-oxazol-3-yl)-1,3-dioxolan-2-yl]hexyl]-2-methylpropane-2-sulfinamide?
The IUPAC name of (R)-N-[(1S)-1-[4,5-dibromo-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-6-[2-(1,2-oxazol-3-yl)-1,3-dioxolan-2-yl]hexyl]-2-methylpropane-2-sulfinamide (CID 162464700) is (R)-N-[(1S)-1-[4,5-dibromo-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-6-[2-(1,2-oxazol-3-yl)-1,3-dioxolan-2-yl]hexyl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for (R)-N-[(1S)-1-[4,5-dibromo-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-6-[2-(1,2-oxazol-3-yl)-1,3-dioxolan-2-yl]hexyl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for (R)-N-[(1S)-1-[4,5-dibromo-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-6-[2-(1,2-oxazol-3-yl)-1,3-dioxolan-2-yl]hexyl]-2-methylpropane-2-sulfinamide is CC(C)(C)[S@@](=O)N[C@@H](CCCCCC1(c2ccon2)OCCO1)c1nc(Br)c(Br)n1COCC[Si](C)(C)C.
What is the InChIKey of (R)-N-[(1S)-1-[4,5-dibromo-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-6-[2-(1,2-oxazol-3-yl)-1,3-dioxolan-2-yl]hexyl]-2-methylpropane-2-sulfinamide?
The InChIKey is IQTZTPSVLZPESI-QATCLMTPSA-N. The full InChI is InChI=1S/C25H42Br2N4O5SSi/c1-24(2,3)37(32)30-19(23-28-21(26)22(27)31(23)18-33-16-17-38(4,5)6)10-8-7-9-12-25(34-14-15-35-25)20-11-13-36-29-20/h11,13,19,30H,7-10,12,14-18H2,1-6H3/t19-,37+/m0/s1.
What are the key properties of (R)-N-[(1S)-1-[4,5-dibromo-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-6-[2-(1,2-oxazol-3-yl)-1,3-dioxolan-2-yl]hexyl]-2-methylpropane-2-sulfinamide?
(R)-N-[(1S)-1-[4,5-dibromo-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-6-[2-(1,2-oxazol-3-yl)-1,3-dioxolan-2-yl]hexyl]-2-methylpropane-2-sulfinamide has a molecular weight of 698.59 g/mol, XLogP of 6.65, 15 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (R)-N-[(1S)-1-[4,5-dibromo-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-6-[2-(1,2-oxazol-3-yl)-1,3-dioxolan-2-yl]hexyl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 162464700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).