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

C19H23F2N5O2S2 — CID 4890450

IUPACtert-butyl N-[1-[6-(2,4-difluorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]-3-methylsulfanylpropyl]carbamate
SMILESCSCCC(NC(=O)OC(C)(C)C)c1nnc2n1N=C(c1ccc(F)cc1F)CS2
InChIInChI=1S/C19H23F2N5O2S2/c1-19(2,3)28-18(27)22-14(7-8-29-4)16-23-24-17-26(16)25-15(10-30-17)12-6-5-11(20)9-13(12)21/h5-6,9,14H,7-8,10H2,1-4H3,(H,22,27)
InChIKeyDBYXCDBRIJBWGC-UHFFFAOYSA-N
MW455.56 g/mol
LogP4.23
Rot. Bonds6

About 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

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 (PubChem CID 4890450) has the molecular formula C19H23F2N5O2S2 and a molecular weight of 455.56 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-methylsulfanylpropyl]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-methylsulfanylpropyl]carbamate
PubChem CID4890450
Molecular FormulaC19H23F2N5O2S2
Molecular Weight455.56 g/mol
Exact Mass455.13
IUPAC Nametert-butyl N-[1-[6-(2,4-difluorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]-3-methylsulfanylpropyl]carbamate
SMILESCSCCC(NC(=O)OC(C)(C)C)c1nnc2n1N=C(c1ccc(F)cc1F)CS2
InChIInChI=1S/C19H23F2N5O2S2/c1-19(2,3)28-18(27)22-14(7-8-29-4)16-23-24-17-26(16)25-15(10-30-17)12-6-5-11(20)9-13(12)21/h5-6,9,14H,7-8,10H2,1-4H3,(H,22,27)
InChIKeyDBYXCDBRIJBWGC-UHFFFAOYSA-N
XLogP4.23
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.56
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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-methylbutyl]carbamate
CID 4859586
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-[[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-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-[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-[(1S)-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-3-methylsulfanylpropyl]carbamate
CID 665153
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)-2-(azetidin-1-yl)-1-(2,4-difluorophenyl)ethyl]carbamate
CID 125497588
tert-butyl N-[(1S)-1-(4-acetylphenyl)-3-methylsulfanylpropyl]carbamate
CID 146165550
(2S)-3-[4-(2,4-difluorophenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 172915570

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-methylsulfanylpropyl]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-methylsulfanylpropyl]carbamate (CID 4890450) is 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.
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-methylsulfanylpropyl]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-methylsulfanylpropyl]carbamate is CSCCC(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-methylsulfanylpropyl]carbamate?
The InChIKey is DBYXCDBRIJBWGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F2N5O2S2/c1-19(2,3)28-18(27)22-14(7-8-29-4)16-23-24-17-26(16)25-15(10-30-17)12-6-5-11(20)9-13(12)21/h5-6,9,14H,7-8,10H2,1-4H3,(H,22,27).
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-methylsulfanylpropyl]carbamate?
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 has a molecular weight of 455.56 g/mol, XLogP of 4.23, 6 rotatable bonds, 1 hydrogen bond donors, and 8 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-methylsulfanylpropyl]carbamate is sourced from PubChem (CID 4890450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).