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

C26H28N6O3S — CID 4894028

IUPACtert-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
SMILESCOc1cccc(C2=Nn3c(nnc3C(Cc3c[nH]c4ccccc34)NC(=O)OC(C)(C)C)SC2)c1
InChIInChI=1S/C26H28N6O3S/c1-26(2,3)35-25(33)28-21(13-17-14-27-20-11-6-5-10-19(17)20)23-29-30-24-32(23)31-22(15-36-24)16-8-7-9-18(12-16)34-4/h5-12,14,21,27H,13,15H2,1-4H3,(H,28,33)
InChIKeyJTSFMHILZZGOSH-UHFFFAOYSA-N
MW504.62 g/mol
LogP4.93
Rot. Bonds6

About 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

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 (PubChem CID 4894028) has the molecular formula C26H28N6O3S and a molecular weight of 504.62 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID4894028
Molecular FormulaC26H28N6O3S
Molecular Weight504.62 g/mol
Exact Mass504.19
IUPAC Nametert-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
SMILESCOc1cccc(C2=Nn3c(nnc3C(Cc3c[nH]c4ccccc34)NC(=O)OC(C)(C)C)SC2)c1
InChIInChI=1S/C26H28N6O3S/c1-26(2,3)35-25(33)28-21(13-17-14-27-20-11-6-5-10-19(17)20)23-29-30-24-32(23)31-22(15-36-24)16-8-7-9-18(12-16)34-4/h5-12,14,21,27H,13,15H2,1-4H3,(H,28,33)
InChIKeyJTSFMHILZZGOSH-UHFFFAOYSA-N
XLogP4.93
TPSA106.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.62
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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]-3-methylbutyl]carbamate
CID 4891767
tert-butyl N-[(1S)-2-(1H-indol-3-yl)-1-(1-phenacyl-4-phenylimidazol-2-yl)ethyl]carbamate
CID 20756582
3-(1H-indol-3-ylmethyl)-6-(4-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 90486826
tert-butyl N-[(2S)-3-(1H-indol-3-yl)-1-(4-methoxyanilino)-1-oxopropan-2-yl]carbamate
CID 7437847
(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;hydrochloride
CID 141497197
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-(2,4-difluorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]-3-methylbutyl]carbamate
CID 4859586
3-ethyl-6-(3-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 35136435
(2R)-3-(5-methoxy-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 54263574
tert-butyl N-[(2R)-1-[[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 131724766
methyl (2S)-3-(1H-indol-3-yl)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate
CID 15755404
tert-butyl N-[(1R)-1-(4,5-diphenyl-1H-imidazol-2-yl)-2-(1H-indol-3-yl)ethyl]carbamate
CID 10950909

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cccc(C2=Nn3c(nnc3C(Cc3c[nH]c4ccccc34)NC(=O)OC(C)(C)C)SC2)c1.
What is the InChIKey of 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?
The InChIKey is JTSFMHILZZGOSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N6O3S/c1-26(2,3)35-25(33)28-21(13-17-14-27-20-11-6-5-10-19(17)20)23-29-30-24-32(23)31-22(15-36-24)16-8-7-9-18(12-16)34-4/h5-12,14,21,27H,13,15H2,1-4H3,(H,28,33).
What are the key properties of 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?
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 has a molecular weight of 504.62 g/mol, XLogP of 4.93, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 4894028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).