2-[2-[tert-butyl(dimethyl)silyl]oxyethyl-cyclopropylamino]-4-(4-methyl-1,3-thiazol-5-yl)benzonitrile

C22H31N3OSSi — CID 177309417

IUPAC2-[2-[tert-butyl(dimethyl)silyl]oxyethyl-cyclopropylamino]-4-(4-methyl-1,3-thiazol-5-yl)benzonitrile
SMILESCc1ncsc1-c1ccc(C#N)c(N(CCO[Si](C)(C)C(C)(C)C)C2CC2)c1
InChIInChI=1S/C22H31N3OSSi/c1-16-21(27-15-24-16)17-7-8-18(14-23)20(13-17)25(19-9-10-19)11-12-26-28(5,6)22(2,3)4/h7-8,13,15,19H,9-12H2,1-6H3
InChIKeyXPLCTWKKTWHJQX-UHFFFAOYSA-N
MW413.66 g/mol
LogP5.98
Rot. Bonds7

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

2-[2-[tert-butyl(dimethyl)silyl]oxyethyl-cyclopropylamino]-4-(4-methyl-1,3-thiazol-5-yl)benzonitrile (PubChem CID 177309417) has the molecular formula C22H31N3OSSi and a molecular weight of 413.66 g/mol. Its IUPAC name is 2-[2-[tert-butyl(dimethyl)silyl]oxyethyl-cyclopropylamino]-4-(4-methyl-1,3-thiazol-5-yl)benzonitrile.

Molecular Properties

Compound Name2-[2-[tert-butyl(dimethyl)silyl]oxyethyl-cyclopropylamino]-4-(4-methyl-1,3-thiazol-5-yl)benzonitrile
PubChem CID177309417
Molecular FormulaC22H31N3OSSi
Molecular Weight413.66 g/mol
Exact Mass413.20
IUPAC Name2-[2-[tert-butyl(dimethyl)silyl]oxyethyl-cyclopropylamino]-4-(4-methyl-1,3-thiazol-5-yl)benzonitrile
SMILESCc1ncsc1-c1ccc(C#N)c(N(CCO[Si](C)(C)C(C)(C)C)C2CC2)c1
InChIInChI=1S/C22H31N3OSSi/c1-16-21(27-15-24-16)17-7-8-18(14-23)20(13-17)25(19-9-10-19)11-12-26-28(5,6)22(2,3)4/h7-8,13,15,19H,9-12H2,1-6H3
InChIKeyXPLCTWKKTWHJQX-UHFFFAOYSA-N
XLogP5.98
TPSA49.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.66
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[tert-butyl(dimethyl)silyl]oxyethyl-cyclopropylamino]-4-(4-methyl-1,3-thiazol-5-yl)benzonitrile?
The IUPAC name of 2-[2-[tert-butyl(dimethyl)silyl]oxyethyl-cyclopropylamino]-4-(4-methyl-1,3-thiazol-5-yl)benzonitrile (CID 177309417) is 2-[2-[tert-butyl(dimethyl)silyl]oxyethyl-cyclopropylamino]-4-(4-methyl-1,3-thiazol-5-yl)benzonitrile.
What is the SMILES notation for 2-[2-[tert-butyl(dimethyl)silyl]oxyethyl-cyclopropylamino]-4-(4-methyl-1,3-thiazol-5-yl)benzonitrile?
The canonical SMILES for 2-[2-[tert-butyl(dimethyl)silyl]oxyethyl-cyclopropylamino]-4-(4-methyl-1,3-thiazol-5-yl)benzonitrile is Cc1ncsc1-c1ccc(C#N)c(N(CCO[Si](C)(C)C(C)(C)C)C2CC2)c1.
What is the InChIKey of 2-[2-[tert-butyl(dimethyl)silyl]oxyethyl-cyclopropylamino]-4-(4-methyl-1,3-thiazol-5-yl)benzonitrile?
The InChIKey is XPLCTWKKTWHJQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3OSSi/c1-16-21(27-15-24-16)17-7-8-18(14-23)20(13-17)25(19-9-10-19)11-12-26-28(5,6)22(2,3)4/h7-8,13,15,19H,9-12H2,1-6H3.
What are the key properties of 2-[2-[tert-butyl(dimethyl)silyl]oxyethyl-cyclopropylamino]-4-(4-methyl-1,3-thiazol-5-yl)benzonitrile?
2-[2-[tert-butyl(dimethyl)silyl]oxyethyl-cyclopropylamino]-4-(4-methyl-1,3-thiazol-5-yl)benzonitrile has a molecular weight of 413.66 g/mol, XLogP of 5.98, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[tert-butyl(dimethyl)silyl]oxyethyl-cyclopropylamino]-4-(4-methyl-1,3-thiazol-5-yl)benzonitrile is sourced from PubChem (CID 177309417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).