tert-butyl N-[1-[6-[(3-methoxyphenyl)methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]-2-methylpropyl]carbamate

C20H27N5O3S2 — CID 4889186

IUPACtert-butyl N-[1-[6-[(3-methoxyphenyl)methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]-2-methylpropyl]carbamate
SMILESCOc1cccc(CSc2nn3c(C(NC(=O)OC(C)(C)C)C(C)C)nnc3s2)c1
InChIInChI=1S/C20H27N5O3S2/c1-12(2)15(21-18(26)28-20(3,4)5)16-22-23-17-25(16)24-19(30-17)29-11-13-8-7-9-14(10-13)27-6/h7-10,12,15H,11H2,1-6H3,(H,21,26)
InChIKeyVFPJGCHXZCUOQY-UHFFFAOYSA-N
MW449.60 g/mol
LogP4.71
Rot. Bonds7

About tert-butyl N-[1-[6-[(3-methoxyphenyl)methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]-2-methylpropyl]carbamate

tert-butyl N-[1-[6-[(3-methoxyphenyl)methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]-2-methylpropyl]carbamate (PubChem CID 4889186) has the molecular formula C20H27N5O3S2 and a molecular weight of 449.60 g/mol. Its IUPAC name is tert-butyl N-[1-[6-[(3-methoxyphenyl)methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]-2-methylpropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[6-[(3-methoxyphenyl)methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]-2-methylpropyl]carbamate
PubChem CID4889186
Molecular FormulaC20H27N5O3S2
Molecular Weight449.60 g/mol
Exact Mass449.16
IUPAC Nametert-butyl N-[1-[6-[(3-methoxyphenyl)methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]-2-methylpropyl]carbamate
SMILESCOc1cccc(CSc2nn3c(C(NC(=O)OC(C)(C)C)C(C)C)nnc3s2)c1
InChIInChI=1S/C20H27N5O3S2/c1-12(2)15(21-18(26)28-20(3,4)5)16-22-23-17-25(16)24-19(30-17)29-11-13-8-7-9-14(10-13)27-6/h7-10,12,15H,11H2,1-6H3,(H,21,26)
InChIKeyVFPJGCHXZCUOQY-UHFFFAOYSA-N
XLogP4.71
TPSA90.64 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.60
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[6-[(3-methoxyphenyl)methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]-2-methylpropyl]carbamate?
The IUPAC name of tert-butyl N-[1-[6-[(3-methoxyphenyl)methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]-2-methylpropyl]carbamate (CID 4889186) is tert-butyl N-[1-[6-[(3-methoxyphenyl)methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]-2-methylpropyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[6-[(3-methoxyphenyl)methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]-2-methylpropyl]carbamate?
The canonical SMILES for tert-butyl N-[1-[6-[(3-methoxyphenyl)methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]-2-methylpropyl]carbamate is COc1cccc(CSc2nn3c(C(NC(=O)OC(C)(C)C)C(C)C)nnc3s2)c1.
What is the InChIKey of tert-butyl N-[1-[6-[(3-methoxyphenyl)methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]-2-methylpropyl]carbamate?
The InChIKey is VFPJGCHXZCUOQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O3S2/c1-12(2)15(21-18(26)28-20(3,4)5)16-22-23-17-25(16)24-19(30-17)29-11-13-8-7-9-14(10-13)27-6/h7-10,12,15H,11H2,1-6H3,(H,21,26).
What are the key properties of tert-butyl N-[1-[6-[(3-methoxyphenyl)methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]-2-methylpropyl]carbamate?
tert-butyl N-[1-[6-[(3-methoxyphenyl)methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]-2-methylpropyl]carbamate has a molecular weight of 449.60 g/mol, XLogP of 4.71, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[6-[(3-methoxyphenyl)methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]-2-methylpropyl]carbamate is sourced from PubChem (CID 4889186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).