N-[2-[[6-(3-methylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]-4-thiophen-2-ylbenzamide

C21H20N6OS — CID 122327261

IUPACN-[2-[[6-(3-methylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]-4-thiophen-2-ylbenzamide
SMILESCc1ccn(-c2ccc(NCCNC(=O)c3ccc(-c4cccs4)cc3)nn2)n1
InChIInChI=1S/C21H20N6OS/c1-15-10-13-27(26-15)20-9-8-19(24-25-20)22-11-12-23-21(28)17-6-4-16(5-7-17)18-3-2-14-29-18/h2-10,13-14H,11-12H2,1H3,(H,22,24)(H,23,28)
InChIKeyNGYGOWZWRQXWKP-UHFFFAOYSA-N
MW404.50 g/mol
LogP3.54
Rot. Bonds7

About N-[2-[[6-(3-methylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]-4-thiophen-2-ylbenzamide

N-[2-[[6-(3-methylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]-4-thiophen-2-ylbenzamide (PubChem CID 122327261) has the molecular formula C21H20N6OS and a molecular weight of 404.50 g/mol. Its IUPAC name is N-[2-[[6-(3-methylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]-4-thiophen-2-ylbenzamide.

Molecular Properties

Compound NameN-[2-[[6-(3-methylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]-4-thiophen-2-ylbenzamide
PubChem CID122327261
Molecular FormulaC21H20N6OS
Molecular Weight404.50 g/mol
Exact Mass404.14
IUPAC NameN-[2-[[6-(3-methylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]-4-thiophen-2-ylbenzamide
SMILESCc1ccn(-c2ccc(NCCNC(=O)c3ccc(-c4cccs4)cc3)nn2)n1
InChIInChI=1S/C21H20N6OS/c1-15-10-13-27(26-15)20-9-8-19(24-25-20)22-11-12-23-21(28)17-6-4-16(5-7-17)18-3-2-14-29-18/h2-10,13-14H,11-12H2,1H3,(H,22,24)(H,23,28)
InChIKeyNGYGOWZWRQXWKP-UHFFFAOYSA-N
XLogP3.54
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.50
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-acetyl-N-[2-[[6-(3-methylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]benzamide
CID 122327312
N-[2-[[6-(3-methylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]thiophene-3-carboxamide
CID 122327155
N-[2-[[6-(3-methylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]indolizine-2-carboxamide
CID 122327290
2,2-dimethyl-N-[2-[[6-(3-methylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]propanamide
CID 70703293
2-methoxy-N-[2-[[6-(3-methylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]pyridine-4-carboxamide
CID 122327307
1-(4-methylphenyl)-3-[2-[[6-(3-methylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]urea
CID 16654396
6-cyclopentyloxy-N-[2-[[6-(3-methylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]pyridine-3-carboxamide
CID 122327303
N-[2-[[6-(3-methylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]-3-phenylpropanamide
CID 122327087
N-methyl-4-[[[6-(3-methylpyrazol-1-yl)pyridazin-3-yl]amino]methyl]benzamide
CID 133290911
N-[2-[[6-(3-methylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]-2-oxochromene-3-carboxamide
CID 122327100
N-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]-1-methyl-3-thiophen-2-ylpyrazole-5-carboxamide
CID 122293158
N-[2-[[6-(3-methylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]-2-phenoxypropanamide
CID 122327091

Frequently Asked Questions

What is the IUPAC name of N-[2-[[6-(3-methylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]-4-thiophen-2-ylbenzamide?
The IUPAC name of N-[2-[[6-(3-methylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]-4-thiophen-2-ylbenzamide (CID 122327261) is N-[2-[[6-(3-methylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]-4-thiophen-2-ylbenzamide.
What is the SMILES notation for N-[2-[[6-(3-methylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]-4-thiophen-2-ylbenzamide?
The canonical SMILES for N-[2-[[6-(3-methylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]-4-thiophen-2-ylbenzamide is Cc1ccn(-c2ccc(NCCNC(=O)c3ccc(-c4cccs4)cc3)nn2)n1.
What is the InChIKey of N-[2-[[6-(3-methylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]-4-thiophen-2-ylbenzamide?
The InChIKey is NGYGOWZWRQXWKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6OS/c1-15-10-13-27(26-15)20-9-8-19(24-25-20)22-11-12-23-21(28)17-6-4-16(5-7-17)18-3-2-14-29-18/h2-10,13-14H,11-12H2,1H3,(H,22,24)(H,23,28).
What are the key properties of N-[2-[[6-(3-methylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]-4-thiophen-2-ylbenzamide?
N-[2-[[6-(3-methylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]-4-thiophen-2-ylbenzamide has a molecular weight of 404.50 g/mol, XLogP of 3.54, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[6-(3-methylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]-4-thiophen-2-ylbenzamide is sourced from PubChem (CID 122327261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).