6-[2-[(1-methylimidazol-4-yl)amino]ethoxyamino]-1,2-dihydroindazol-3-one;N'-(1-methylimidazol-4-yl)-N-(3-oxo-1,2-dihydroindazol-6-yl)propanediamide;bis(6-[2-[(5-methyl-1,3-thiazol-2-yl)amino]ethoxyamino]-1,2-dihydroindazol-3-one);N'-(5-methyl-1,3-thiazol-2-yl)-N-(3-oxo-1,2-dihydroindazol-6-yl)propanediamide

C67H73N27O12S3 — CID 158486201

IUPAC6-[2-[(1-methylimidazol-4-yl)amino]ethoxyamino]-1,2-dihydroindazol-3-one;N'-(1-methylimidazol-4-yl)-N-(3-oxo-1,2-dihydroindazol-6-yl)propanediamide;bis(6-[2-[(5-methyl-1,3-thiazol-2-yl)amino]ethoxyamino]-1,2-dihydroindazol-3-one);N'-(5-methyl-1,3-thiazol-2-yl)-N-(3-oxo-1,2-dihydroindazol-6-yl)propanediamide
SMILESCc1cnc(NC(=O)CC(=O)Nc2ccc3c(=O)[nH][nH]c3c2)s1.Cc1cnc(NCCONc2ccc3c(=O)[nH][nH]c3c2)s1.Cc1cnc(NCCONc2ccc3c(=O)[nH][nH]c3c2)s1.Cn1cnc(NC(=O)CC(=O)Nc2ccc3c(=O)[nH][nH]c3c2)c1.Cn1cnc(NCCONc2ccc3c(=O)[nH][nH]c3c2)c1
InChIInChI=1S/C14H14N6O3.C14H13N5O3S.C13H16N6O2.2C13H15N5O2S/c1-20-6-11(15-7-20)17-13(22)5-12(21)16-8-2-3-9-10(4-8)18-19-14(9)23;1-7-6-15-14(23-7)17-12(21)5-11(20)16-8-2-3-9-10(4-8)18-19-13(9)22;1-19-7-12(15-8-19)14-4-5-21-18-9-2-3-10-11(6-9)16-17-13(10)20;2*1-8-7-15-13(21-8)14-4-5-20-18-9-2-3-10-11(6-9)16-17-12(10)19/h2-4,6-7H,5H2,1H3,(H,16,21)(H,17,22)(H2,18,19,23);2-4,6H,5H2,1H3,(H,16,20)(H,15,17,21)(H2,18,19,22);2-3,6-8,14,18H,4-5H2,1H3,(H2,16,17,20);2*2-3,6-7,18H,4-5H2,1H3,(H,14,15)(H2,16,17,19)
InChIKeyHICZEVCUFODIPL-UHFFFAOYSA-N
MW1544.70 g/mol
LogP7.34
Rot. Bonds26

About 6-[2-[(1-methylimidazol-4-yl)amino]ethoxyamino]-1,2-dihydroindazol-3-one;N'-(1-methylimidazol-4-yl)-N-(3-oxo-1,2-dihydroindazol-6-yl)propanediamide;bis(6-[2-[(5-methyl-1,3-thiazol-2-yl)amino]ethoxyamino]-1,2-dihydroindazol-3-one);N'-(5-methyl-1,3-thiazol-2-yl)-N-(3-oxo-1,2-dihydroindazol-6-yl)propanediamide

6-[2-[(1-methylimidazol-4-yl)amino]ethoxyamino]-1,2-dihydroindazol-3-one;N'-(1-methylimidazol-4-yl)-N-(3-oxo-1,2-dihydroindazol-6-yl)propanediamide;bis(6-[2-[(5-methyl-1,3-thiazol-2-yl)amino]ethoxyamino]-1,2-dihydroindazol-3-one);N'-(5-methyl-1,3-thiazol-2-yl)-N-(3-oxo-1,2-dihydroindazol-6-yl)propanediamide (PubChem CID 158486201) has the molecular formula C67H73N27O12S3 and a molecular weight of 1544.70 g/mol. Its IUPAC name is 6-[2-[(1-methylimidazol-4-yl)amino]ethoxyamino]-1,2-dihydroindazol-3-one;N'-(1-methylimidazol-4-yl)-N-(3-oxo-1,2-dihydroindazol-6-yl)propanediamide;bis(6-[2-[(5-methyl-1,3-thiazol-2-yl)amino]ethoxyamino]-1,2-dihydroindazol-3-one);N'-(5-methyl-1,3-thiazol-2-yl)-N-(3-oxo-1,2-dihydroindazol-6-yl)propanediamide.

Molecular Properties

Compound Name6-[2-[(1-methylimidazol-4-yl)amino]ethoxyamino]-1,2-dihydroindazol-3-one;N'-(1-methylimidazol-4-yl)-N-(3-oxo-1,2-dihydroindazol-6-yl)propanediamide;bis(6-[2-[(5-methyl-1,3-thiazol-2-yl)amino]ethoxyamino]-1,2-dihydroindazol-3-one);N'-(5-methyl-1,3-thiazol-2-yl)-N-(3-oxo-1,2-dihydroindazol-6-yl)propanediamide
PubChem CID158486201
Molecular FormulaC67H73N27O12S3
Molecular Weight1544.70 g/mol
Exact Mass1543.51
IUPAC Name6-[2-[(1-methylimidazol-4-yl)amino]ethoxyamino]-1,2-dihydroindazol-3-one;N'-(1-methylimidazol-4-yl)-N-(3-oxo-1,2-dihydroindazol-6-yl)propanediamide;bis(6-[2-[(5-methyl-1,3-thiazol-2-yl)amino]ethoxyamino]-1,2-dihydroindazol-3-one);N'-(5-methyl-1,3-thiazol-2-yl)-N-(3-oxo-1,2-dihydroindazol-6-yl)propanediamide
SMILESCc1cnc(NC(=O)CC(=O)Nc2ccc3c(=O)[nH][nH]c3c2)s1.Cc1cnc(NCCONc2ccc3c(=O)[nH][nH]c3c2)s1.Cc1cnc(NCCONc2ccc3c(=O)[nH][nH]c3c2)s1.Cn1cnc(NC(=O)CC(=O)Nc2ccc3c(=O)[nH][nH]c3c2)c1.Cn1cnc(NCCONc2ccc3c(=O)[nH][nH]c3c2)c1
InChIInChI=1S/C14H14N6O3.C14H13N5O3S.C13H16N6O2.2C13H15N5O2S/c1-20-6-11(15-7-20)17-13(22)5-12(21)16-8-2-3-9-10(4-8)18-19-14(9)23;1-7-6-15-14(23-7)17-12(21)5-11(20)16-8-2-3-9-10(4-8)18-19-13(9)22;1-19-7-12(15-8-19)14-4-5-21-18-9-2-3-10-11(6-9)16-17-13(10)20;2*1-8-7-15-13(21-8)14-4-5-20-18-9-2-3-10-11(6-9)16-17-12(10)19/h2-4,6-7H,5H2,1H3,(H,16,21)(H,17,22)(H2,18,19,23);2-4,6H,5H2,1H3,(H,16,20)(H,15,17,21)(H2,18,19,22);2-3,6-8,14,18H,4-5H2,1H3,(H2,16,17,20);2*2-3,6-7,18H,4-5H2,1H3,(H,14,15)(H2,16,17,19)
InChIKeyHICZEVCUFODIPL-UHFFFAOYSA-N
XLogP7.34
TPSA533.83 Ų
H-Bond Donors20
H-Bond Acceptors28
Rotatable Bonds26
Heavy Atoms109
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001544.70
LogP ≤ 57.34
H-Bond Donors ≤ 520
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 6-[2-[(1-methylimidazol-4-yl)amino]ethoxyamino]-1,2-dihydroindazol-3-one;N'-(1-methylimidazol-4-yl)-N-(3-oxo-1,2-dihydroindazol-6-yl)propanediamide;bis(6-[2-[(5-methyl-1,3-thiazol-2-yl)amino]ethoxyamino]-1,2-dihydroindazol-3-one);N'-(5-methyl-1,3-thiazol-2-yl)-N-(3-oxo-1,2-dihydroindazol-6-yl)propanediamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[(1-methylimidazol-4-yl)amino]ethoxyamino]-1,2-dihydroindazol-3-one;N'-(1-methylimidazol-4-yl)-N-(3-oxo-1,2-dihydroindazol-6-yl)propanediamide;bis(6-[2-[(5-methyl-1,3-thiazol-2-yl)amino]ethoxyamino]-1,2-dihydroindazol-3-one);N'-(5-methyl-1,3-thiazol-2-yl)-N-(3-oxo-1,2-dihydroindazol-6-yl)propanediamide?
The IUPAC name of 6-[2-[(1-methylimidazol-4-yl)amino]ethoxyamino]-1,2-dihydroindazol-3-one;N'-(1-methylimidazol-4-yl)-N-(3-oxo-1,2-dihydroindazol-6-yl)propanediamide;bis(6-[2-[(5-methyl-1,3-thiazol-2-yl)amino]ethoxyamino]-1,2-dihydroindazol-3-one);N'-(5-methyl-1,3-thiazol-2-yl)-N-(3-oxo-1,2-dihydroindazol-6-yl)propanediamide (CID 158486201) is 6-[2-[(1-methylimidazol-4-yl)amino]ethoxyamino]-1,2-dihydroindazol-3-one;N'-(1-methylimidazol-4-yl)-N-(3-oxo-1,2-dihydroindazol-6-yl)propanediamide;bis(6-[2-[(5-methyl-1,3-thiazol-2-yl)amino]ethoxyamino]-1,2-dihydroindazol-3-one);N'-(5-methyl-1,3-thiazol-2-yl)-N-(3-oxo-1,2-dihydroindazol-6-yl)propanediamide.
What is the SMILES notation for 6-[2-[(1-methylimidazol-4-yl)amino]ethoxyamino]-1,2-dihydroindazol-3-one;N'-(1-methylimidazol-4-yl)-N-(3-oxo-1,2-dihydroindazol-6-yl)propanediamide;bis(6-[2-[(5-methyl-1,3-thiazol-2-yl)amino]ethoxyamino]-1,2-dihydroindazol-3-one);N'-(5-methyl-1,3-thiazol-2-yl)-N-(3-oxo-1,2-dihydroindazol-6-yl)propanediamide?
The canonical SMILES for 6-[2-[(1-methylimidazol-4-yl)amino]ethoxyamino]-1,2-dihydroindazol-3-one;N'-(1-methylimidazol-4-yl)-N-(3-oxo-1,2-dihydroindazol-6-yl)propanediamide;bis(6-[2-[(5-methyl-1,3-thiazol-2-yl)amino]ethoxyamino]-1,2-dihydroindazol-3-one);N'-(5-methyl-1,3-thiazol-2-yl)-N-(3-oxo-1,2-dihydroindazol-6-yl)propanediamide is Cc1cnc(NC(=O)CC(=O)Nc2ccc3c(=O)[nH][nH]c3c2)s1.Cc1cnc(NCCONc2ccc3c(=O)[nH][nH]c3c2)s1.Cc1cnc(NCCONc2ccc3c(=O)[nH][nH]c3c2)s1.Cn1cnc(NC(=O)CC(=O)Nc2ccc3c(=O)[nH][nH]c3c2)c1.Cn1cnc(NCCONc2ccc3c(=O)[nH][nH]c3c2)c1.
What is the InChIKey of 6-[2-[(1-methylimidazol-4-yl)amino]ethoxyamino]-1,2-dihydroindazol-3-one;N'-(1-methylimidazol-4-yl)-N-(3-oxo-1,2-dihydroindazol-6-yl)propanediamide;bis(6-[2-[(5-methyl-1,3-thiazol-2-yl)amino]ethoxyamino]-1,2-dihydroindazol-3-one);N'-(5-methyl-1,3-thiazol-2-yl)-N-(3-oxo-1,2-dihydroindazol-6-yl)propanediamide?
The InChIKey is HICZEVCUFODIPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N6O3.C14H13N5O3S.C13H16N6O2.2C13H15N5O2S/c1-20-6-11(15-7-20)17-13(22)5-12(21)16-8-2-3-9-10(4-8)18-19-14(9)23;1-7-6-15-14(23-7)17-12(21)5-11(20)16-8-2-3-9-10(4-8)18-19-13(9)22;1-19-7-12(15-8-19)14-4-5-21-18-9-2-3-10-11(6-9)16-17-13(10)20;2*1-8-7-15-13(21-8)14-4-5-20-18-9-2-3-10-11(6-9)16-17-12(10)19/h2-4,6-7H,5H2,1H3,(H,16,21)(H,17,22)(H2,18,19,23);2-4,6H,5H2,1H3,(H,16,20)(H,15,17,21)(H2,18,19,22);2-3,6-8,14,18H,4-5H2,1H3,(H2,16,17,20);2*2-3,6-7,18H,4-5H2,1H3,(H,14,15)(H2,16,17,19).
What are the key properties of 6-[2-[(1-methylimidazol-4-yl)amino]ethoxyamino]-1,2-dihydroindazol-3-one;N'-(1-methylimidazol-4-yl)-N-(3-oxo-1,2-dihydroindazol-6-yl)propanediamide;bis(6-[2-[(5-methyl-1,3-thiazol-2-yl)amino]ethoxyamino]-1,2-dihydroindazol-3-one);N'-(5-methyl-1,3-thiazol-2-yl)-N-(3-oxo-1,2-dihydroindazol-6-yl)propanediamide?
6-[2-[(1-methylimidazol-4-yl)amino]ethoxyamino]-1,2-dihydroindazol-3-one;N'-(1-methylimidazol-4-yl)-N-(3-oxo-1,2-dihydroindazol-6-yl)propanediamide;bis(6-[2-[(5-methyl-1,3-thiazol-2-yl)amino]ethoxyamino]-1,2-dihydroindazol-3-one);N'-(5-methyl-1,3-thiazol-2-yl)-N-(3-oxo-1,2-dihydroindazol-6-yl)propanediamide has a molecular weight of 1544.70 g/mol, XLogP of 7.34, 26 rotatable bonds, 20 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[(1-methylimidazol-4-yl)amino]ethoxyamino]-1,2-dihydroindazol-3-one;N'-(1-methylimidazol-4-yl)-N-(3-oxo-1,2-dihydroindazol-6-yl)propanediamide;bis(6-[2-[(5-methyl-1,3-thiazol-2-yl)amino]ethoxyamino]-1,2-dihydroindazol-3-one);N'-(5-methyl-1,3-thiazol-2-yl)-N-(3-oxo-1,2-dihydroindazol-6-yl)propanediamide is sourced from PubChem (CID 158486201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).