N-[2-[(5-pyrrolidin-1-ylpyridazin-3-yl)amino]ethyl]-4-thiophen-2-ylbenzamide

C21H23N5OS — CID 122321244

IUPACN-[2-[(5-pyrrolidin-1-ylpyridazin-3-yl)amino]ethyl]-4-thiophen-2-ylbenzamide
SMILESO=C(NCCNc1cc(N2CCCC2)cnn1)c1ccc(-c2cccs2)cc1
InChIInChI=1S/C21H23N5OS/c27-21(17-7-5-16(6-8-17)19-4-3-13-28-19)23-10-9-22-20-14-18(15-24-25-20)26-11-1-2-12-26/h3-8,13-15H,1-2,9-12H2,(H,22,25)(H,23,27)
InChIKeyQKTCOXOBIPNANE-UHFFFAOYSA-N
MW393.52 g/mol
LogP3.65
Rot. Bonds7

About N-[2-[(5-pyrrolidin-1-ylpyridazin-3-yl)amino]ethyl]-4-thiophen-2-ylbenzamide

N-[2-[(5-pyrrolidin-1-ylpyridazin-3-yl)amino]ethyl]-4-thiophen-2-ylbenzamide (PubChem CID 122321244) has the molecular formula C21H23N5OS and a molecular weight of 393.52 g/mol. Its IUPAC name is N-[2-[(5-pyrrolidin-1-ylpyridazin-3-yl)amino]ethyl]-4-thiophen-2-ylbenzamide.

Molecular Properties

Compound NameN-[2-[(5-pyrrolidin-1-ylpyridazin-3-yl)amino]ethyl]-4-thiophen-2-ylbenzamide
PubChem CID122321244
Molecular FormulaC21H23N5OS
Molecular Weight393.52 g/mol
Exact Mass393.16
IUPAC NameN-[2-[(5-pyrrolidin-1-ylpyridazin-3-yl)amino]ethyl]-4-thiophen-2-ylbenzamide
SMILESO=C(NCCNc1cc(N2CCCC2)cnn1)c1ccc(-c2cccs2)cc1
InChIInChI=1S/C21H23N5OS/c27-21(17-7-5-16(6-8-17)19-4-3-13-28-19)23-10-9-22-20-14-18(15-24-25-20)26-11-1-2-12-26/h3-8,13-15H,1-2,9-12H2,(H,22,25)(H,23,27)
InChIKeyQKTCOXOBIPNANE-UHFFFAOYSA-N
XLogP3.65
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.52
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[(5-pyrrolidin-1-ylpyridazin-3-yl)amino]ethyl]naphthalene-2-carboxamide
CID 122321030
N-[2-oxo-2-[2-[(5-pyrrolidin-1-ylpyridazin-3-yl)amino]ethylamino]ethyl]benzamide
CID 122321055
N-[2-[(5-pyrrolidin-1-ylpyridazin-3-yl)amino]ethyl]-1,3-benzodioxole-5-carboxamide
CID 122321037
2-(1,3-dioxoisoindol-2-yl)-N-[2-[(5-pyrrolidin-1-ylpyridazin-3-yl)amino]ethyl]acetamide
CID 122321189
5-methyl-N-[2-[(5-pyrrolidin-1-ylpyridazin-3-yl)amino]ethyl]-1,2-oxazole-3-carboxamide
CID 122321196
1-(2,3-dimethylphenyl)-3-[2-[(5-pyrrolidin-1-ylpyridazin-3-yl)amino]ethyl]urea
CID 122321078
N-[2-[(5-morpholin-4-ylpyridazin-3-yl)amino]ethyl]-6-oxopyran-3-carboxamide
CID 122321526
N-[2-[[6-(3-methylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]-4-thiophen-2-ylbenzamide
CID 122327261
3-fluoro-4-methyl-N-[2-[(5-morpholin-4-ylpyridazin-3-yl)amino]ethyl]benzamide
CID 122321616
1-(3-methoxyphenyl)-3-[2-[(5-pyrrolidin-1-ylpyridazin-3-yl)amino]ethyl]urea
CID 122321061
1-methyl-N-[2-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]-3-thiophen-2-ylpyrazole-5-carboxamide
CID 122327656
N-[2-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]ethyl]-4-thiophen-2-ylbenzamide
CID 122315171

Frequently Asked Questions

What is the IUPAC name of N-[2-[(5-pyrrolidin-1-ylpyridazin-3-yl)amino]ethyl]-4-thiophen-2-ylbenzamide?
The IUPAC name of N-[2-[(5-pyrrolidin-1-ylpyridazin-3-yl)amino]ethyl]-4-thiophen-2-ylbenzamide (CID 122321244) is N-[2-[(5-pyrrolidin-1-ylpyridazin-3-yl)amino]ethyl]-4-thiophen-2-ylbenzamide.
What is the SMILES notation for N-[2-[(5-pyrrolidin-1-ylpyridazin-3-yl)amino]ethyl]-4-thiophen-2-ylbenzamide?
The canonical SMILES for N-[2-[(5-pyrrolidin-1-ylpyridazin-3-yl)amino]ethyl]-4-thiophen-2-ylbenzamide is O=C(NCCNc1cc(N2CCCC2)cnn1)c1ccc(-c2cccs2)cc1.
What is the InChIKey of N-[2-[(5-pyrrolidin-1-ylpyridazin-3-yl)amino]ethyl]-4-thiophen-2-ylbenzamide?
The InChIKey is QKTCOXOBIPNANE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5OS/c27-21(17-7-5-16(6-8-17)19-4-3-13-28-19)23-10-9-22-20-14-18(15-24-25-20)26-11-1-2-12-26/h3-8,13-15H,1-2,9-12H2,(H,22,25)(H,23,27).
What are the key properties of N-[2-[(5-pyrrolidin-1-ylpyridazin-3-yl)amino]ethyl]-4-thiophen-2-ylbenzamide?
N-[2-[(5-pyrrolidin-1-ylpyridazin-3-yl)amino]ethyl]-4-thiophen-2-ylbenzamide has a molecular weight of 393.52 g/mol, XLogP of 3.65, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(5-pyrrolidin-1-ylpyridazin-3-yl)amino]ethyl]-4-thiophen-2-ylbenzamide is sourced from PubChem (CID 122321244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).