tert-butyl N-[[3-(2,2-dimethylpropanoyl)-5-ethenyl-2-phenyl-1,3,4-thiadiazol-2-yl]methyl]carbamate

C21H29N3O3S — CID 11211837

IUPACtert-butyl N-[[3-(2,2-dimethylpropanoyl)-5-ethenyl-2-phenyl-1,3,4-thiadiazol-2-yl]methyl]carbamate
SMILESC=CC1=NN(C(=O)C(C)(C)C)C(CNC(=O)OC(C)(C)C)(c2ccccc2)S1
InChIInChI=1S/C21H29N3O3S/c1-8-16-23-24(17(25)19(2,3)4)21(28-16,15-12-10-9-11-13-15)14-22-18(26)27-20(5,6)7/h8-13H,1,14H2,2-7H3,(H,22,26)
InChIKeyIYOYIFOSIITPRK-UHFFFAOYSA-N
MW403.55 g/mol
LogP4.49
Rot. Bonds4

About tert-butyl N-[[3-(2,2-dimethylpropanoyl)-5-ethenyl-2-phenyl-1,3,4-thiadiazol-2-yl]methyl]carbamate

tert-butyl N-[[3-(2,2-dimethylpropanoyl)-5-ethenyl-2-phenyl-1,3,4-thiadiazol-2-yl]methyl]carbamate (PubChem CID 11211837) has the molecular formula C21H29N3O3S and a molecular weight of 403.55 g/mol. Its IUPAC name is tert-butyl N-[[3-(2,2-dimethylpropanoyl)-5-ethenyl-2-phenyl-1,3,4-thiadiazol-2-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[3-(2,2-dimethylpropanoyl)-5-ethenyl-2-phenyl-1,3,4-thiadiazol-2-yl]methyl]carbamate
PubChem CID11211837
Molecular FormulaC21H29N3O3S
Molecular Weight403.55 g/mol
Exact Mass403.19
IUPAC Nametert-butyl N-[[3-(2,2-dimethylpropanoyl)-5-ethenyl-2-phenyl-1,3,4-thiadiazol-2-yl]methyl]carbamate
SMILESC=CC1=NN(C(=O)C(C)(C)C)C(CNC(=O)OC(C)(C)C)(c2ccccc2)S1
InChIInChI=1S/C21H29N3O3S/c1-8-16-23-24(17(25)19(2,3)4)21(28-16,15-12-10-9-11-13-15)14-22-18(26)27-20(5,6)7/h8-13H,1,14H2,2-7H3,(H,22,26)
InChIKeyIYOYIFOSIITPRK-UHFFFAOYSA-N
XLogP4.49
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.55
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[[3-(2,2-dimethylpropanoyl)-5-ethenyl-2-phenyl-1,3,4-thiadiazol-2-yl]methyl]carbamate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[3-(2,2-dimethylpropanoyl)-5-ethenyl-2-phenyl-1,3,4-thiadiazol-2-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[3-(2,2-dimethylpropanoyl)-5-ethenyl-2-phenyl-1,3,4-thiadiazol-2-yl]methyl]carbamate (CID 11211837) is tert-butyl N-[[3-(2,2-dimethylpropanoyl)-5-ethenyl-2-phenyl-1,3,4-thiadiazol-2-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[3-(2,2-dimethylpropanoyl)-5-ethenyl-2-phenyl-1,3,4-thiadiazol-2-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[3-(2,2-dimethylpropanoyl)-5-ethenyl-2-phenyl-1,3,4-thiadiazol-2-yl]methyl]carbamate is C=CC1=NN(C(=O)C(C)(C)C)C(CNC(=O)OC(C)(C)C)(c2ccccc2)S1.
What is the InChIKey of tert-butyl N-[[3-(2,2-dimethylpropanoyl)-5-ethenyl-2-phenyl-1,3,4-thiadiazol-2-yl]methyl]carbamate?
The InChIKey is IYOYIFOSIITPRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O3S/c1-8-16-23-24(17(25)19(2,3)4)21(28-16,15-12-10-9-11-13-15)14-22-18(26)27-20(5,6)7/h8-13H,1,14H2,2-7H3,(H,22,26).
What are the key properties of tert-butyl N-[[3-(2,2-dimethylpropanoyl)-5-ethenyl-2-phenyl-1,3,4-thiadiazol-2-yl]methyl]carbamate?
tert-butyl N-[[3-(2,2-dimethylpropanoyl)-5-ethenyl-2-phenyl-1,3,4-thiadiazol-2-yl]methyl]carbamate has a molecular weight of 403.55 g/mol, XLogP of 4.49, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[3-(2,2-dimethylpropanoyl)-5-ethenyl-2-phenyl-1,3,4-thiadiazol-2-yl]methyl]carbamate is sourced from PubChem (CID 11211837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).