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

C20H26ClN5O2S — CID 4886045

IUPACtert-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
SMILESCc1cc(C2=Nn3c(nnc3C(NC(=O)OC(C)(C)C)C(C)C)SC2)ccc1Cl
InChIInChI=1S/C20H26ClN5O2S/c1-11(2)16(22-19(27)28-20(4,5)6)17-23-24-18-26(17)25-15(10-29-18)13-7-8-14(21)12(3)9-13/h7-9,11,16H,10H2,1-6H3,(H,22,27)
InChIKeyPSXXZBLWZVSBGK-UHFFFAOYSA-N
MW435.98 g/mol
LogP4.82
Rot. Bonds4

About 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

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 (PubChem CID 4886045) has the molecular formula C20H26ClN5O2S and a molecular weight of 435.98 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID4886045
Molecular FormulaC20H26ClN5O2S
Molecular Weight435.98 g/mol
Exact Mass435.15
IUPAC Nametert-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
SMILESCc1cc(C2=Nn3c(nnc3C(NC(=O)OC(C)(C)C)C(C)C)SC2)ccc1Cl
InChIInChI=1S/C20H26ClN5O2S/c1-11(2)16(22-19(27)28-20(4,5)6)17-23-24-18-26(17)25-15(10-29-18)13-7-8-14(21)12(3)9-13/h7-9,11,16H,10H2,1-6H3,(H,22,27)
InChIKeyPSXXZBLWZVSBGK-UHFFFAOYSA-N
XLogP4.82
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.98
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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
1-[6-(4-chloro-3-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]-2-methylbutan-1-amine
CID 4897038
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-(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-(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-[[6-(4-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]methyl]carbamate
CID 4891334
tert-butyl N-[2-[2-methoxy-5-[3-(2-methylfuran-3-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]anilino]-2-oxoethyl]carbamate
CID 69063007
6-(3,4-dichlorophenyl)-3-(5-methyl-1H-pyrazol-3-yl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 1402213
3-butyl-6-(3,4-dichlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine;hydrobromide
CID 45135371
3-[(4-chloro-3-methylphenoxy)methyl]-6-(3-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 7520520
tert-butyl N-[1-(3,4-dichlorophenyl)-2-oxoethyl]carbamate
CID 147574745

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(C2=Nn3c(nnc3C(NC(=O)OC(C)(C)C)C(C)C)SC2)ccc1Cl.
What is the InChIKey of 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?
The InChIKey is PSXXZBLWZVSBGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClN5O2S/c1-11(2)16(22-19(27)28-20(4,5)6)17-23-24-18-26(17)25-15(10-29-18)13-7-8-14(21)12(3)9-13/h7-9,11,16H,10H2,1-6H3,(H,22,27).
What are the key properties of 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?
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 has a molecular weight of 435.98 g/mol, XLogP of 4.82, 4 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-(4-chloro-3-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]-2-methylpropyl]carbamate is sourced from PubChem (CID 4886045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).