tert-butyl N-[2-[2-[[tert-butyl(dimethyl)silyl]oxy-cyanomethyl]-1,3-thiazol-4-yl]-2-oxoethyl]carbamate

C18H29N3O4SSi — CID 146167599

IUPACtert-butyl N-[2-[2-[[tert-butyl(dimethyl)silyl]oxy-cyanomethyl]-1,3-thiazol-4-yl]-2-oxoethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(=O)c1csc(C(C#N)O[Si](C)(C)C(C)(C)C)n1
InChIInChI=1S/C18H29N3O4SSi/c1-17(2,3)24-16(23)20-10-13(22)12-11-26-15(21-12)14(9-19)25-27(7,8)18(4,5)6/h11,14H,10H2,1-8H3,(H,20,23)
InChIKeyKCSULNSRLUIVLR-UHFFFAOYSA-N
MW411.60 g/mol
LogP4.44
Rot. Bonds6

About tert-butyl N-[2-[2-[[tert-butyl(dimethyl)silyl]oxy-cyanomethyl]-1,3-thiazol-4-yl]-2-oxoethyl]carbamate

tert-butyl N-[2-[2-[[tert-butyl(dimethyl)silyl]oxy-cyanomethyl]-1,3-thiazol-4-yl]-2-oxoethyl]carbamate (PubChem CID 146167599) has the molecular formula C18H29N3O4SSi and a molecular weight of 411.60 g/mol. Its IUPAC name is tert-butyl N-[2-[2-[[tert-butyl(dimethyl)silyl]oxy-cyanomethyl]-1,3-thiazol-4-yl]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[2-[[tert-butyl(dimethyl)silyl]oxy-cyanomethyl]-1,3-thiazol-4-yl]-2-oxoethyl]carbamate
PubChem CID146167599
Molecular FormulaC18H29N3O4SSi
Molecular Weight411.60 g/mol
Exact Mass411.16
IUPAC Nametert-butyl N-[2-[2-[[tert-butyl(dimethyl)silyl]oxy-cyanomethyl]-1,3-thiazol-4-yl]-2-oxoethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(=O)c1csc(C(C#N)O[Si](C)(C)C(C)(C)C)n1
InChIInChI=1S/C18H29N3O4SSi/c1-17(2,3)24-16(23)20-10-13(22)12-11-26-15(21-12)14(9-19)25-27(7,8)18(4,5)6/h11,14H,10H2,1-8H3,(H,20,23)
InChIKeyKCSULNSRLUIVLR-UHFFFAOYSA-N
XLogP4.44
TPSA101.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.60
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 tert-butyl N-[2-[2-[[tert-butyl(dimethyl)silyl]oxy-cyanomethyl]-1,3-thiazol-4-yl]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[2-[[tert-butyl(dimethyl)silyl]oxy-cyanomethyl]-1,3-thiazol-4-yl]-2-oxoethyl]carbamate (CID 146167599) is tert-butyl N-[2-[2-[[tert-butyl(dimethyl)silyl]oxy-cyanomethyl]-1,3-thiazol-4-yl]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[2-[[tert-butyl(dimethyl)silyl]oxy-cyanomethyl]-1,3-thiazol-4-yl]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[2-[[tert-butyl(dimethyl)silyl]oxy-cyanomethyl]-1,3-thiazol-4-yl]-2-oxoethyl]carbamate is CC(C)(C)OC(=O)NCC(=O)c1csc(C(C#N)O[Si](C)(C)C(C)(C)C)n1.
What is the InChIKey of tert-butyl N-[2-[2-[[tert-butyl(dimethyl)silyl]oxy-cyanomethyl]-1,3-thiazol-4-yl]-2-oxoethyl]carbamate?
The InChIKey is KCSULNSRLUIVLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O4SSi/c1-17(2,3)24-16(23)20-10-13(22)12-11-26-15(21-12)14(9-19)25-27(7,8)18(4,5)6/h11,14H,10H2,1-8H3,(H,20,23).
What are the key properties of tert-butyl N-[2-[2-[[tert-butyl(dimethyl)silyl]oxy-cyanomethyl]-1,3-thiazol-4-yl]-2-oxoethyl]carbamate?
tert-butyl N-[2-[2-[[tert-butyl(dimethyl)silyl]oxy-cyanomethyl]-1,3-thiazol-4-yl]-2-oxoethyl]carbamate has a molecular weight of 411.60 g/mol, XLogP of 4.44, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[2-[[tert-butyl(dimethyl)silyl]oxy-cyanomethyl]-1,3-thiazol-4-yl]-2-oxoethyl]carbamate is sourced from PubChem (CID 146167599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).