3-tert-butyl-1H-indol-6-amine;N-(3-tert-butyl-1H-indol-6-yl)-3-methyl-4-oxo-7H-[1,2]thiazolo[5,4-b]pyridine-5-carboxamide;3-methyl-4-oxo-7H-[1,2]thiazolo[5,4-b]pyridine-5-carboxylic acid

C40H42N8O5S2 — CID 162132676

IUPAC3-tert-butyl-1H-indol-6-amine;N-(3-tert-butyl-1H-indol-6-yl)-3-methyl-4-oxo-7H-[1,2]thiazolo[5,4-b]pyridine-5-carboxamide;3-methyl-4-oxo-7H-[1,2]thiazolo[5,4-b]pyridine-5-carboxylic acid
SMILESCC(C)(C)c1c[nH]c2cc(N)ccc12.Cc1nsc2[nH]cc(C(=O)Nc3ccc4c(C(C)(C)C)c[nH]c4c3)c(=O)c12.Cc1nsc2[nH]cc(C(=O)O)c(=O)c12
InChIInChI=1S/C20H20N4O2S.C12H16N2.C8H6N2O3S/c1-10-16-17(25)13(8-22-19(16)27-24-10)18(26)23-11-5-6-12-14(20(2,3)4)9-21-15(12)7-11;1-12(2,3)10-7-14-11-6-8(13)4-5-9(10)11;1-3-5-6(11)4(8(12)13)2-9-7(5)14-10-3/h5-9,21H,1-4H3,(H,22,25)(H,23,26);4-7,14H,13H2,1-3H3;2H,1H3,(H,9,11)(H,12,13)
InChIKeyZIWGEHOYRMKVKM-UHFFFAOYSA-N
MW778.96 g/mol
LogP8.36
Rot. Bonds3

About 3-tert-butyl-1H-indol-6-amine;N-(3-tert-butyl-1H-indol-6-yl)-3-methyl-4-oxo-7H-[1,2]thiazolo[5,4-b]pyridine-5-carboxamide;3-methyl-4-oxo-7H-[1,2]thiazolo[5,4-b]pyridine-5-carboxylic acid

3-tert-butyl-1H-indol-6-amine;N-(3-tert-butyl-1H-indol-6-yl)-3-methyl-4-oxo-7H-[1,2]thiazolo[5,4-b]pyridine-5-carboxamide;3-methyl-4-oxo-7H-[1,2]thiazolo[5,4-b]pyridine-5-carboxylic acid (PubChem CID 162132676) has the molecular formula C40H42N8O5S2 and a molecular weight of 778.96 g/mol. Its IUPAC name is 3-tert-butyl-1H-indol-6-amine;N-(3-tert-butyl-1H-indol-6-yl)-3-methyl-4-oxo-7H-[1,2]thiazolo[5,4-b]pyridine-5-carboxamide;3-methyl-4-oxo-7H-[1,2]thiazolo[5,4-b]pyridine-5-carboxylic acid.

Molecular Properties

Compound Name3-tert-butyl-1H-indol-6-amine;N-(3-tert-butyl-1H-indol-6-yl)-3-methyl-4-oxo-7H-[1,2]thiazolo[5,4-b]pyridine-5-carboxamide;3-methyl-4-oxo-7H-[1,2]thiazolo[5,4-b]pyridine-5-carboxylic acid
PubChem CID162132676
Molecular FormulaC40H42N8O5S2
Molecular Weight778.96 g/mol
Exact Mass778.27
IUPAC Name3-tert-butyl-1H-indol-6-amine;N-(3-tert-butyl-1H-indol-6-yl)-3-methyl-4-oxo-7H-[1,2]thiazolo[5,4-b]pyridine-5-carboxamide;3-methyl-4-oxo-7H-[1,2]thiazolo[5,4-b]pyridine-5-carboxylic acid
SMILESCC(C)(C)c1c[nH]c2cc(N)ccc12.Cc1nsc2[nH]cc(C(=O)Nc3ccc4c(C(C)(C)C)c[nH]c4c3)c(=O)c12.Cc1nsc2[nH]cc(C(=O)O)c(=O)c12
InChIInChI=1S/C20H20N4O2S.C12H16N2.C8H6N2O3S/c1-10-16-17(25)13(8-22-19(16)27-24-10)18(26)23-11-5-6-12-14(20(2,3)4)9-21-15(12)7-11;1-12(2,3)10-7-14-11-6-8(13)4-5-9(10)11;1-3-5-6(11)4(8(12)13)2-9-7(5)14-10-3/h5-9,21H,1-4H3,(H,22,25)(H,23,26);4-7,14H,13H2,1-3H3;2H,1H3,(H,9,11)(H,12,13)
InChIKeyZIWGEHOYRMKVKM-UHFFFAOYSA-N
XLogP8.36
TPSA215.50 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500778.96
LogP ≤ 58.36
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N,3-dimethyl-4-oxo-7H-[1,2]thiazolo[5,4-b]pyridine-5-carboxamide
CID 135974174
6-amino-N-phenyl-1H-indole-3-carboxamide;hydrochloride
CID 71938706
3-tert-butylaniline;N-(3-tert-butylphenyl)-4-oxo-1H-quinoline-3-carboxamide;methane;4-oxo-1H-quinoline-3-carboxylic acid
CID 159414428
2-[4-[(5-tert-butyl-4-oxo-1H-quinoline-3-carbonyl)amino]-2-hydroxyphenyl]-2-methylpropanoic acid
CID 87098910
6-amino-N-(4-methylsulfanylphenyl)-1H-indole-3-carboxamide
CID 61092128
N-[4-(3,3-difluoropyrrolidin-1-yl)-2-(trifluoromethyl)phenyl]-3-methyl-4-oxo-7H-[1,2]thiazolo[5,4-b]pyridine-5-carboxamide
CID 135872804
6-amino-N-(6-methyl-2-pyridinyl)-1H-indole-3-carboxamide
CID 61095295
6-amino-N-(3-bromophenyl)-1H-indole-3-carboxamide
CID 61092255
6-amino-N-(2-methyl-3-pyridinyl)-1H-indole-3-carboxamide
CID 79041592
5-amino-N-(3-hydroxy-4-methylphenyl)-1H-indole-3-carboxamide
CID 107699365
6-amino-N-(1,3-thiazol-2-yl)-1H-indole-3-carboxamide
CID 61089769
7-methyl-4-oxo-N-[3-(trifluoromethyl)-1H-indol-6-yl]-1H-pyrrolo[1,2-a]pyrimidine-3-carboxamide;molecular hydrogen
CID 159104976

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1H-indol-6-amine;N-(3-tert-butyl-1H-indol-6-yl)-3-methyl-4-oxo-7H-[1,2]thiazolo[5,4-b]pyridine-5-carboxamide;3-methyl-4-oxo-7H-[1,2]thiazolo[5,4-b]pyridine-5-carboxylic acid?
The IUPAC name of 3-tert-butyl-1H-indol-6-amine;N-(3-tert-butyl-1H-indol-6-yl)-3-methyl-4-oxo-7H-[1,2]thiazolo[5,4-b]pyridine-5-carboxamide;3-methyl-4-oxo-7H-[1,2]thiazolo[5,4-b]pyridine-5-carboxylic acid (CID 162132676) is 3-tert-butyl-1H-indol-6-amine;N-(3-tert-butyl-1H-indol-6-yl)-3-methyl-4-oxo-7H-[1,2]thiazolo[5,4-b]pyridine-5-carboxamide;3-methyl-4-oxo-7H-[1,2]thiazolo[5,4-b]pyridine-5-carboxylic acid.
What is the SMILES notation for 3-tert-butyl-1H-indol-6-amine;N-(3-tert-butyl-1H-indol-6-yl)-3-methyl-4-oxo-7H-[1,2]thiazolo[5,4-b]pyridine-5-carboxamide;3-methyl-4-oxo-7H-[1,2]thiazolo[5,4-b]pyridine-5-carboxylic acid?
The canonical SMILES for 3-tert-butyl-1H-indol-6-amine;N-(3-tert-butyl-1H-indol-6-yl)-3-methyl-4-oxo-7H-[1,2]thiazolo[5,4-b]pyridine-5-carboxamide;3-methyl-4-oxo-7H-[1,2]thiazolo[5,4-b]pyridine-5-carboxylic acid is CC(C)(C)c1c[nH]c2cc(N)ccc12.Cc1nsc2[nH]cc(C(=O)Nc3ccc4c(C(C)(C)C)c[nH]c4c3)c(=O)c12.Cc1nsc2[nH]cc(C(=O)O)c(=O)c12.
What is the InChIKey of 3-tert-butyl-1H-indol-6-amine;N-(3-tert-butyl-1H-indol-6-yl)-3-methyl-4-oxo-7H-[1,2]thiazolo[5,4-b]pyridine-5-carboxamide;3-methyl-4-oxo-7H-[1,2]thiazolo[5,4-b]pyridine-5-carboxylic acid?
The InChIKey is ZIWGEHOYRMKVKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O2S.C12H16N2.C8H6N2O3S/c1-10-16-17(25)13(8-22-19(16)27-24-10)18(26)23-11-5-6-12-14(20(2,3)4)9-21-15(12)7-11;1-12(2,3)10-7-14-11-6-8(13)4-5-9(10)11;1-3-5-6(11)4(8(12)13)2-9-7(5)14-10-3/h5-9,21H,1-4H3,(H,22,25)(H,23,26);4-7,14H,13H2,1-3H3;2H,1H3,(H,9,11)(H,12,13).
What are the key properties of 3-tert-butyl-1H-indol-6-amine;N-(3-tert-butyl-1H-indol-6-yl)-3-methyl-4-oxo-7H-[1,2]thiazolo[5,4-b]pyridine-5-carboxamide;3-methyl-4-oxo-7H-[1,2]thiazolo[5,4-b]pyridine-5-carboxylic acid?
3-tert-butyl-1H-indol-6-amine;N-(3-tert-butyl-1H-indol-6-yl)-3-methyl-4-oxo-7H-[1,2]thiazolo[5,4-b]pyridine-5-carboxamide;3-methyl-4-oxo-7H-[1,2]thiazolo[5,4-b]pyridine-5-carboxylic acid has a molecular weight of 778.96 g/mol, XLogP of 8.36, 3 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1H-indol-6-amine;N-(3-tert-butyl-1H-indol-6-yl)-3-methyl-4-oxo-7H-[1,2]thiazolo[5,4-b]pyridine-5-carboxamide;3-methyl-4-oxo-7H-[1,2]thiazolo[5,4-b]pyridine-5-carboxylic acid is sourced from PubChem (CID 162132676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).