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

C23H26N6O5S — CID 69063007

IUPACtert-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
SMILESCOc1ccc(C2=Nn3c(nnc3-c3ccoc3C)SC2)cc1NC(=O)CNC(=O)OC(C)(C)C
InChIInChI=1S/C23H26N6O5S/c1-13-15(8-9-33-13)20-26-27-21-29(20)28-17(12-35-21)14-6-7-18(32-5)16(10-14)25-19(30)11-24-22(31)34-23(2,3)4/h6-10H,11-12H2,1-5H3,(H,24,31)(H,25,30)
InChIKeyIERSQJWCCZHDFW-UHFFFAOYSA-N
MW498.57 g/mol
LogP3.68
Rot. Bonds6

About 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

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 (PubChem CID 69063007) has the molecular formula C23H26N6O5S and a molecular weight of 498.57 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID69063007
Molecular FormulaC23H26N6O5S
Molecular Weight498.57 g/mol
Exact Mass498.17
IUPAC Nametert-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
SMILESCOc1ccc(C2=Nn3c(nnc3-c3ccoc3C)SC2)cc1NC(=O)CNC(=O)OC(C)(C)C
InChIInChI=1S/C23H26N6O5S/c1-13-15(8-9-33-13)20-26-27-21-29(20)28-17(12-35-21)14-6-7-18(32-5)16(10-14)25-19(30)11-24-22(31)34-23(2,3)4/h6-10H,11-12H2,1-5H3,(H,24,31)(H,25,30)
InChIKeyIERSQJWCCZHDFW-UHFFFAOYSA-N
XLogP3.68
TPSA132.87 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.57
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Related Compounds

tert-butyl N-[[6-(4-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]methyl]carbamate
CID 4891334
6-(3,4-dimethoxyphenyl)-3-(2-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 3829988
tert-butyl N-[2-(2,4-dimethoxyanilino)-2-oxoethyl]carbamate
CID 75526718
6-(3,4-dimethoxyphenyl)-3-propyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 658894
6-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 3530735
3-(4-chloro-2-methoxyphenyl)-6-(4-methylphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 59665073
tert-butyl N-[2-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]sulfanylethyl]carbamate
CID 84553736
methyl 3-methoxy-4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]benzoate
CID 138683323
3-(5-chloro-2-methoxyphenyl)-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 16765981
N-(2-methoxy-5-methylphenyl)-2-[[4-(3-methoxypropyl)-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3213747
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-[2-(1H-indol-3-yl)-1-[6-(3-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]ethyl]carbamate
CID 4894028

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(C2=Nn3c(nnc3-c3ccoc3C)SC2)cc1NC(=O)CNC(=O)OC(C)(C)C.
What is the InChIKey of 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?
The InChIKey is IERSQJWCCZHDFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6O5S/c1-13-15(8-9-33-13)20-26-27-21-29(20)28-17(12-35-21)14-6-7-18(32-5)16(10-14)25-19(30)11-24-22(31)34-23(2,3)4/h6-10H,11-12H2,1-5H3,(H,24,31)(H,25,30).
What are the key properties of 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?
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 has a molecular weight of 498.57 g/mol, XLogP of 3.68, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 69063007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).