tert-butyl 5-methylindazole-1-carboxylate;methyl 3-(hydrazinecarbonyl)benzoate;methyl 3-[5-(1H-isoindol-5-ylamino)-1,3,4-thiadiazol-2-yl]benzoate;hydrochloride

C40H41ClN8O7S — CID 158264711

IUPACtert-butyl 5-methylindazole-1-carboxylate;methyl 3-(hydrazinecarbonyl)benzoate;methyl 3-[5-(1H-isoindol-5-ylamino)-1,3,4-thiadiazol-2-yl]benzoate;hydrochloride
SMILESCOC(=O)c1cccc(-c2nnc(Nc3ccc4c(c3)C=NC4)s2)c1.COC(=O)c1cccc(C(=O)NN)c1.Cc1ccc2c(cnn2C(=O)OC(C)(C)C)c1.Cl
InChIInChI=1S/C18H14N4O2S.C13H16N2O2.C9H10N2O3.ClH/c1-24-17(23)12-4-2-3-11(7-12)16-21-22-18(25-16)20-15-6-5-13-9-19-10-14(13)8-15;1-9-5-6-11-10(7-9)8-14-15(11)12(16)17-13(2,3)4;1-14-9(13)7-4-2-3-6(5-7)8(12)11-10;/h2-8,10H,9H2,1H3,(H,20,22);5-8H,1-4H3;2-5H,10H2,1H3,(H,11,12);1H
InChIKeyVKWHUIQUYKQJMR-UHFFFAOYSA-N
MW813.34 g/mol
LogP7.29
Rot. Bonds6

About tert-butyl 5-methylindazole-1-carboxylate;methyl 3-(hydrazinecarbonyl)benzoate;methyl 3-[5-(1H-isoindol-5-ylamino)-1,3,4-thiadiazol-2-yl]benzoate;hydrochloride

tert-butyl 5-methylindazole-1-carboxylate;methyl 3-(hydrazinecarbonyl)benzoate;methyl 3-[5-(1H-isoindol-5-ylamino)-1,3,4-thiadiazol-2-yl]benzoate;hydrochloride (PubChem CID 158264711) has the molecular formula C40H41ClN8O7S and a molecular weight of 813.34 g/mol. Its IUPAC name is tert-butyl 5-methylindazole-1-carboxylate;methyl 3-(hydrazinecarbonyl)benzoate;methyl 3-[5-(1H-isoindol-5-ylamino)-1,3,4-thiadiazol-2-yl]benzoate;hydrochloride.

Molecular Properties

Compound Nametert-butyl 5-methylindazole-1-carboxylate;methyl 3-(hydrazinecarbonyl)benzoate;methyl 3-[5-(1H-isoindol-5-ylamino)-1,3,4-thiadiazol-2-yl]benzoate;hydrochloride
PubChem CID158264711
Molecular FormulaC40H41ClN8O7S
Molecular Weight813.34 g/mol
Exact Mass812.25
IUPAC Nametert-butyl 5-methylindazole-1-carboxylate;methyl 3-(hydrazinecarbonyl)benzoate;methyl 3-[5-(1H-isoindol-5-ylamino)-1,3,4-thiadiazol-2-yl]benzoate;hydrochloride
SMILESCOC(=O)c1cccc(-c2nnc(Nc3ccc4c(c3)C=NC4)s2)c1.COC(=O)c1cccc(C(=O)NN)c1.Cc1ccc2c(cnn2C(=O)OC(C)(C)C)c1.Cl
InChIInChI=1S/C18H14N4O2S.C13H16N2O2.C9H10N2O3.ClH/c1-24-17(23)12-4-2-3-11(7-12)16-21-22-18(25-16)20-15-6-5-13-9-19-10-14(13)8-15;1-9-5-6-11-10(7-9)8-14-15(11)12(16)17-13(2,3)4;1-14-9(13)7-4-2-3-6(5-7)8(12)11-10;/h2-8,10H,9H2,1H3,(H,20,22);5-8H,1-4H3;2-5H,10H2,1H3,(H,11,12);1H
InChIKeyVKWHUIQUYKQJMR-UHFFFAOYSA-N
XLogP7.29
TPSA202.01 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds6
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500813.34
LogP ≤ 57.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze tert-butyl 5-methylindazole-1-carboxylate;methyl 3-(hydrazinecarbonyl)benzoate;methyl 3-[5-(1H-isoindol-5-ylamino)-1,3,4-thiadiazol-2-yl]benzoate;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Tert-butyl 5-[[5-(3-methoxycarbonylphenyl)-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate
CID 122507425
methyl 3-[5-(1H-indazol-5-ylamino)-1,3,4-thiadiazol-2-yl]benzoate
CID 122507443
5-[[5-(3-Methoxycarbonylphenyl)-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylic acid
CID 122507634
tert-butyl 5-[[5-(3-methoxycarbonylphenyl)-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;methyl 3-[5-(1H-isoindol-5-ylamino)-1,3,4-thiadiazol-2-yl]benzoate
CID 157065735
tert-butyl 5-[[5-(3-methoxycarbonylphenyl)-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate;hydrazine;3-[5-(1H-isoindol-5-ylamino)-1,3,4-thiadiazol-2-yl]benzohydrazide;hydrate
CID 157106986
3-aminopropane-1,2-diol;N-(2,3-dihydroxypropyl)-3-[5-(1H-isoindol-5-ylamino)-1,3,4-thiadiazol-2-yl]benzamide;3-[5-(1H-indazol-5-ylamino)-1,3,4-thiadiazol-2-yl]benzoic acid
CID 157742349
N-(2,3-dihydroxypropyl)-3-[5-(1H-isoindol-5-ylamino)-1,3,4-thiadiazol-2-yl]-N-methylbenzamide;3-[5-(1H-indazol-5-ylamino)-1,3,4-thiadiazol-2-yl]benzoic acid;3-(methylamino)propane-1,2-diol
CID 160112571

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-methylindazole-1-carboxylate;methyl 3-(hydrazinecarbonyl)benzoate;methyl 3-[5-(1H-isoindol-5-ylamino)-1,3,4-thiadiazol-2-yl]benzoate;hydrochloride?
The IUPAC name of tert-butyl 5-methylindazole-1-carboxylate;methyl 3-(hydrazinecarbonyl)benzoate;methyl 3-[5-(1H-isoindol-5-ylamino)-1,3,4-thiadiazol-2-yl]benzoate;hydrochloride (CID 158264711) is tert-butyl 5-methylindazole-1-carboxylate;methyl 3-(hydrazinecarbonyl)benzoate;methyl 3-[5-(1H-isoindol-5-ylamino)-1,3,4-thiadiazol-2-yl]benzoate;hydrochloride.
What is the SMILES notation for tert-butyl 5-methylindazole-1-carboxylate;methyl 3-(hydrazinecarbonyl)benzoate;methyl 3-[5-(1H-isoindol-5-ylamino)-1,3,4-thiadiazol-2-yl]benzoate;hydrochloride?
The canonical SMILES for tert-butyl 5-methylindazole-1-carboxylate;methyl 3-(hydrazinecarbonyl)benzoate;methyl 3-[5-(1H-isoindol-5-ylamino)-1,3,4-thiadiazol-2-yl]benzoate;hydrochloride is COC(=O)c1cccc(-c2nnc(Nc3ccc4c(c3)C=NC4)s2)c1.COC(=O)c1cccc(C(=O)NN)c1.Cc1ccc2c(cnn2C(=O)OC(C)(C)C)c1.Cl.
What is the InChIKey of tert-butyl 5-methylindazole-1-carboxylate;methyl 3-(hydrazinecarbonyl)benzoate;methyl 3-[5-(1H-isoindol-5-ylamino)-1,3,4-thiadiazol-2-yl]benzoate;hydrochloride?
The InChIKey is VKWHUIQUYKQJMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N4O2S.C13H16N2O2.C9H10N2O3.ClH/c1-24-17(23)12-4-2-3-11(7-12)16-21-22-18(25-16)20-15-6-5-13-9-19-10-14(13)8-15;1-9-5-6-11-10(7-9)8-14-15(11)12(16)17-13(2,3)4;1-14-9(13)7-4-2-3-6(5-7)8(12)11-10;/h2-8,10H,9H2,1H3,(H,20,22);5-8H,1-4H3;2-5H,10H2,1H3,(H,11,12);1H.
What are the key properties of tert-butyl 5-methylindazole-1-carboxylate;methyl 3-(hydrazinecarbonyl)benzoate;methyl 3-[5-(1H-isoindol-5-ylamino)-1,3,4-thiadiazol-2-yl]benzoate;hydrochloride?
tert-butyl 5-methylindazole-1-carboxylate;methyl 3-(hydrazinecarbonyl)benzoate;methyl 3-[5-(1H-isoindol-5-ylamino)-1,3,4-thiadiazol-2-yl]benzoate;hydrochloride has a molecular weight of 813.34 g/mol, XLogP of 7.29, 6 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-methylindazole-1-carboxylate;methyl 3-(hydrazinecarbonyl)benzoate;methyl 3-[5-(1H-isoindol-5-ylamino)-1,3,4-thiadiazol-2-yl]benzoate;hydrochloride is sourced from PubChem (CID 158264711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).