tert-butyl N-[2-methyl-1-[6-(3-phenylprop-2-enylsulfanyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]propyl]carbamate

C21H27N5O2S2 — CID 4891473

IUPACtert-butyl N-[2-methyl-1-[6-(3-phenylprop-2-enylsulfanyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]propyl]carbamate
SMILESCC(C)C(NC(=O)OC(C)(C)C)c1nnc2sc(SCC=Cc3ccccc3)nn12
InChIInChI=1S/C21H27N5O2S2/c1-14(2)16(22-19(27)28-21(3,4)5)17-23-24-18-26(17)25-20(30-18)29-13-9-12-15-10-7-6-8-11-15/h6-12,14,16H,13H2,1-5H3,(H,22,27)
InChIKeyIOBLRVDBBZUAOH-UHFFFAOYSA-N
MW445.61 g/mol
LogP5.21
Rot. Bonds7

About tert-butyl N-[2-methyl-1-[6-(3-phenylprop-2-enylsulfanyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]propyl]carbamate

tert-butyl N-[2-methyl-1-[6-(3-phenylprop-2-enylsulfanyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]propyl]carbamate (PubChem CID 4891473) has the molecular formula C21H27N5O2S2 and a molecular weight of 445.61 g/mol. Its IUPAC name is tert-butyl N-[2-methyl-1-[6-(3-phenylprop-2-enylsulfanyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-methyl-1-[6-(3-phenylprop-2-enylsulfanyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]propyl]carbamate
PubChem CID4891473
Molecular FormulaC21H27N5O2S2
Molecular Weight445.61 g/mol
Exact Mass445.16
IUPAC Nametert-butyl N-[2-methyl-1-[6-(3-phenylprop-2-enylsulfanyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]propyl]carbamate
SMILESCC(C)C(NC(=O)OC(C)(C)C)c1nnc2sc(SCC=Cc3ccccc3)nn12
InChIInChI=1S/C21H27N5O2S2/c1-14(2)16(22-19(27)28-21(3,4)5)17-23-24-18-26(17)25-20(30-18)29-13-9-12-15-10-7-6-8-11-15/h6-12,14,16H,13H2,1-5H3,(H,22,27)
InChIKeyIOBLRVDBBZUAOH-UHFFFAOYSA-N
XLogP5.21
TPSA81.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.61
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

tert-butyl N-[1-[6-[(4-chlorophenyl)methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]-2-methylpropyl]carbamate
CID 4885911
tert-butyl N-[2-methyl-1-[5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,3,4-oxadiazol-2-yl]propyl]carbamate
CID 6105839
tert-butyl N-[1-[6-[2-(dimethylamino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]-2-methylbutyl]carbamate
CID 4890427
tert-butyl N-[3-methyl-1-[6-[(2-methylphenyl)methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]butyl]carbamate
CID 4886970
tert-butyl N-[1-[6-[(2,6-dichlorophenyl)methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]-2-phenylethyl]carbamate
CID 4887451
tert-butyl N-[1-[6-[(3-chlorophenyl)methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]-3-methylbutyl]carbamate
CID 4892051
tert-butyl N-[(1S)-2-methyl-1-([1,2,4]triazolo[3,4-a]phthalazin-3-yl)propyl]carbamate
CID 11405104
tert-butyl N-[(1S)-3-methyl-1-[5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,3,4-oxadiazol-2-yl]butyl]carbamate
CID 7499523
tert-butyl N-[(1R)-1,4-diphenylbut-3-enyl]carbamate
CID 148820696
[(E)-3-phenylprop-2-enyl] 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 147592214
tert-butyl N-[(E,2S)-4-phenylbut-3-en-2-yl]carbamate
CID 10955879
tert-butyl N-[(1S)-2-methyl-1-[1-(phenylmethoxymethyl)imidazol-2-yl]propyl]carbamate
CID 57222911

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-methyl-1-[6-(3-phenylprop-2-enylsulfanyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]propyl]carbamate?
The IUPAC name of tert-butyl N-[2-methyl-1-[6-(3-phenylprop-2-enylsulfanyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]propyl]carbamate (CID 4891473) is tert-butyl N-[2-methyl-1-[6-(3-phenylprop-2-enylsulfanyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-methyl-1-[6-(3-phenylprop-2-enylsulfanyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]propyl]carbamate?
The canonical SMILES for tert-butyl N-[2-methyl-1-[6-(3-phenylprop-2-enylsulfanyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]propyl]carbamate is CC(C)C(NC(=O)OC(C)(C)C)c1nnc2sc(SCC=Cc3ccccc3)nn12.
What is the InChIKey of tert-butyl N-[2-methyl-1-[6-(3-phenylprop-2-enylsulfanyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]propyl]carbamate?
The InChIKey is IOBLRVDBBZUAOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O2S2/c1-14(2)16(22-19(27)28-21(3,4)5)17-23-24-18-26(17)25-20(30-18)29-13-9-12-15-10-7-6-8-11-15/h6-12,14,16H,13H2,1-5H3,(H,22,27).
What are the key properties of tert-butyl N-[2-methyl-1-[6-(3-phenylprop-2-enylsulfanyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]propyl]carbamate?
tert-butyl N-[2-methyl-1-[6-(3-phenylprop-2-enylsulfanyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]propyl]carbamate has a molecular weight of 445.61 g/mol, XLogP of 5.21, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-methyl-1-[6-(3-phenylprop-2-enylsulfanyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]propyl]carbamate is sourced from PubChem (CID 4891473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).