2-[N-[3-[tert-butyl(dimethyl)silyl]oxypropyl]anilino]-4-(4-methyl-1,3-thiazol-5-yl)benzonitrile

C26H33N3OSSi — CID 177309411

IUPAC2-[N-[3-[tert-butyl(dimethyl)silyl]oxypropyl]anilino]-4-(4-methyl-1,3-thiazol-5-yl)benzonitrile
SMILESCc1ncsc1-c1ccc(C#N)c(N(CCCO[Si](C)(C)C(C)(C)C)c2ccccc2)c1
InChIInChI=1S/C26H33N3OSSi/c1-20-25(31-19-28-20)21-13-14-22(18-27)24(17-21)29(23-11-8-7-9-12-23)15-10-16-30-32(5,6)26(2,3)4/h7-9,11-14,17,19H,10,15-16H2,1-6H3
InChIKeyRMLBVEOBGFVEJL-UHFFFAOYSA-N
MW463.72 g/mol
LogP7.54
Rot. Bonds8

About 2-[N-[3-[tert-butyl(dimethyl)silyl]oxypropyl]anilino]-4-(4-methyl-1,3-thiazol-5-yl)benzonitrile

2-[N-[3-[tert-butyl(dimethyl)silyl]oxypropyl]anilino]-4-(4-methyl-1,3-thiazol-5-yl)benzonitrile (PubChem CID 177309411) has the molecular formula C26H33N3OSSi and a molecular weight of 463.72 g/mol. Its IUPAC name is 2-[N-[3-[tert-butyl(dimethyl)silyl]oxypropyl]anilino]-4-(4-methyl-1,3-thiazol-5-yl)benzonitrile.

Molecular Properties

Compound Name2-[N-[3-[tert-butyl(dimethyl)silyl]oxypropyl]anilino]-4-(4-methyl-1,3-thiazol-5-yl)benzonitrile
PubChem CID177309411
Molecular FormulaC26H33N3OSSi
Molecular Weight463.72 g/mol
Exact Mass463.21
IUPAC Name2-[N-[3-[tert-butyl(dimethyl)silyl]oxypropyl]anilino]-4-(4-methyl-1,3-thiazol-5-yl)benzonitrile
SMILESCc1ncsc1-c1ccc(C#N)c(N(CCCO[Si](C)(C)C(C)(C)C)c2ccccc2)c1
InChIInChI=1S/C26H33N3OSSi/c1-20-25(31-19-28-20)21-13-14-22(18-27)24(17-21)29(23-11-8-7-9-12-23)15-10-16-30-32(5,6)26(2,3)4/h7-9,11-14,17,19H,10,15-16H2,1-6H3
InChIKeyRMLBVEOBGFVEJL-UHFFFAOYSA-N
XLogP7.54
TPSA49.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.72
LogP ≤ 57.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

2-[2-[tert-butyl(dimethyl)silyl]oxyethyl-cyclopropylamino]-4-(4-methyl-1,3-thiazol-5-yl)benzonitrile
CID 177309417
N,N-bis[3-[tert-butyl(dimethyl)silyl]oxypropyl]aniline
CID 10694288
tert-butyl N-[[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl-cyclopropylamino]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]carbamate
CID 177309291
4-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-1-benzothiophene-7-carbonitrile
CID 150527966
tert-butyl N-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-N-phenylcarbamate
CID 67539980
tert-butyl-[4-[dimethyl(phenyl)silyl]butoxy]-dimethylsilane
CID 102153241
tert-butyl-dimethyl-(2-phenylethoxy)silane
CID 11128311
2-bromo-4-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-3-fluorobenzonitrile
CID 168990714
N-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[4-(1-isocyanocyclopropyl)phenyl]-2-methylaniline
CID 164846653
N-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,4-bis(difluoromethoxy)-N-phenylaniline
CID 68547693
tert-butyl-dimethyl-(6-trityloxyhexoxy)silane
CID 16753413
tert-butyl-[5-[tert-butyl(dimethyl)silyl]oxypentoxy]-dimethylsilane
CID 529127

Frequently Asked Questions

What is the IUPAC name of 2-[N-[3-[tert-butyl(dimethyl)silyl]oxypropyl]anilino]-4-(4-methyl-1,3-thiazol-5-yl)benzonitrile?
The IUPAC name of 2-[N-[3-[tert-butyl(dimethyl)silyl]oxypropyl]anilino]-4-(4-methyl-1,3-thiazol-5-yl)benzonitrile (CID 177309411) is 2-[N-[3-[tert-butyl(dimethyl)silyl]oxypropyl]anilino]-4-(4-methyl-1,3-thiazol-5-yl)benzonitrile.
What is the SMILES notation for 2-[N-[3-[tert-butyl(dimethyl)silyl]oxypropyl]anilino]-4-(4-methyl-1,3-thiazol-5-yl)benzonitrile?
The canonical SMILES for 2-[N-[3-[tert-butyl(dimethyl)silyl]oxypropyl]anilino]-4-(4-methyl-1,3-thiazol-5-yl)benzonitrile is Cc1ncsc1-c1ccc(C#N)c(N(CCCO[Si](C)(C)C(C)(C)C)c2ccccc2)c1.
What is the InChIKey of 2-[N-[3-[tert-butyl(dimethyl)silyl]oxypropyl]anilino]-4-(4-methyl-1,3-thiazol-5-yl)benzonitrile?
The InChIKey is RMLBVEOBGFVEJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3OSSi/c1-20-25(31-19-28-20)21-13-14-22(18-27)24(17-21)29(23-11-8-7-9-12-23)15-10-16-30-32(5,6)26(2,3)4/h7-9,11-14,17,19H,10,15-16H2,1-6H3.
What are the key properties of 2-[N-[3-[tert-butyl(dimethyl)silyl]oxypropyl]anilino]-4-(4-methyl-1,3-thiazol-5-yl)benzonitrile?
2-[N-[3-[tert-butyl(dimethyl)silyl]oxypropyl]anilino]-4-(4-methyl-1,3-thiazol-5-yl)benzonitrile has a molecular weight of 463.72 g/mol, XLogP of 7.54, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-[3-[tert-butyl(dimethyl)silyl]oxypropyl]anilino]-4-(4-methyl-1,3-thiazol-5-yl)benzonitrile is sourced from PubChem (CID 177309411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).