tert-butyl N-[1-[6-(2,4-difluorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]-3-methylbutyl]carbamate

C20H25F2N5O2S — CID 4859586

IUPACtert-butyl N-[1-[6-(2,4-difluorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]-3-methylbutyl]carbamate
SMILESCC(C)CC(NC(=O)OC(C)(C)C)c1nnc2n1N=C(c1ccc(F)cc1F)CS2
InChIInChI=1S/C20H25F2N5O2S/c1-11(2)8-15(23-19(28)29-20(3,4)5)17-24-25-18-27(17)26-16(10-30-18)13-7-6-12(21)9-14(13)22/h6-7,9,11,15H,8,10H2,1-5H3,(H,23,28)
InChIKeyVDZCEGSEYATBLT-UHFFFAOYSA-N
MW437.52 g/mol
LogP4.53
Rot. Bonds5

About tert-butyl N-[1-[6-(2,4-difluorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]-3-methylbutyl]carbamate

tert-butyl N-[1-[6-(2,4-difluorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]-3-methylbutyl]carbamate (PubChem CID 4859586) has the molecular formula C20H25F2N5O2S and a molecular weight of 437.52 g/mol. Its IUPAC name is tert-butyl N-[1-[6-(2,4-difluorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]-3-methylbutyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[6-(2,4-difluorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]-3-methylbutyl]carbamate
PubChem CID4859586
Molecular FormulaC20H25F2N5O2S
Molecular Weight437.52 g/mol
Exact Mass437.17
IUPAC Nametert-butyl N-[1-[6-(2,4-difluorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]-3-methylbutyl]carbamate
SMILESCC(C)CC(NC(=O)OC(C)(C)C)c1nnc2n1N=C(c1ccc(F)cc1F)CS2
InChIInChI=1S/C20H25F2N5O2S/c1-11(2)8-15(23-19(28)29-20(3,4)5)17-24-25-18-27(17)26-16(10-30-18)13-7-6-12(21)9-14(13)22/h6-7,9,11,15H,8,10H2,1-5H3,(H,23,28)
InChIKeyVDZCEGSEYATBLT-UHFFFAOYSA-N
XLogP4.53
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.52
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl N-[1-[6-(2,4-difluorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]-3-methylsulfanylpropyl]carbamate
CID 4890450
tert-butyl N-[1-[6-(2,4-dichlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]-3-methylbutyl]carbamate
CID 4885752
tert-butyl N-[1-[6-(4-bromophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]-3-methylbutyl]carbamate
CID 4891767
tert-butyl N-[[6-(2,4-difluorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]methyl]carbamate
CID 4887837
tert-butyl N-[1-[6-(2,4-dichlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]-3-methylsulfanylpropyl]carbamate
CID 4889459
tert-butyl N-[1-[6-(4-bromophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]ethyl]carbamate
CID 4892434
tert-butyl N-[[6-(2,4-dichlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]methyl]carbamate
CID 4886835
tert-butyl N-[1-[6-(4-chloro-3-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]-2-methylpropyl]carbamate
CID 4886045
(3R)-3-(2,4-difluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 7015494
tert-butyl N-[(1S)-1-(2-fluoro-4-pyridinyl)-3-methylbutyl]carbamate
CID 146165264
tert-butyl N-[(1S)-2-(azetidin-1-yl)-1-(2,4-difluorophenyl)ethyl]carbamate
CID 125497588
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[6-(2,4-difluorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]-3-methylbutyl]carbamate?
The IUPAC name of tert-butyl N-[1-[6-(2,4-difluorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]-3-methylbutyl]carbamate (CID 4859586) is tert-butyl N-[1-[6-(2,4-difluorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]-3-methylbutyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[6-(2,4-difluorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]-3-methylbutyl]carbamate?
The canonical SMILES for tert-butyl N-[1-[6-(2,4-difluorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]-3-methylbutyl]carbamate is CC(C)CC(NC(=O)OC(C)(C)C)c1nnc2n1N=C(c1ccc(F)cc1F)CS2.
What is the InChIKey of tert-butyl N-[1-[6-(2,4-difluorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]-3-methylbutyl]carbamate?
The InChIKey is VDZCEGSEYATBLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F2N5O2S/c1-11(2)8-15(23-19(28)29-20(3,4)5)17-24-25-18-27(17)26-16(10-30-18)13-7-6-12(21)9-14(13)22/h6-7,9,11,15H,8,10H2,1-5H3,(H,23,28).
What are the key properties of tert-butyl N-[1-[6-(2,4-difluorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]-3-methylbutyl]carbamate?
tert-butyl N-[1-[6-(2,4-difluorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]-3-methylbutyl]carbamate has a molecular weight of 437.52 g/mol, XLogP of 4.53, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[6-(2,4-difluorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]-3-methylbutyl]carbamate is sourced from PubChem (CID 4859586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).