N-[3-(1,3-benzothiazol-2-yl)propyl]-3-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)propanamide

C17H20N4O2S — CID 131909871

IUPACN-[3-(1,3-benzothiazol-2-yl)propyl]-3-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)propanamide
SMILESO=C(CCC1=NNC(=O)CC1)NCCCc1nc2ccccc2s1
InChIInChI=1S/C17H20N4O2S/c22-15(9-7-12-8-10-16(23)21-20-12)18-11-3-6-17-19-13-4-1-2-5-14(13)24-17/h1-2,4-5H,3,6-11H2,(H,18,22)(H,21,23)
InChIKeyHZYMXJLCJVQGRI-UHFFFAOYSA-N
MW344.44 g/mol
LogP2.39
Rot. Bonds7

About N-[3-(1,3-benzothiazol-2-yl)propyl]-3-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)propanamide

N-[3-(1,3-benzothiazol-2-yl)propyl]-3-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)propanamide (PubChem CID 131909871) has the molecular formula C17H20N4O2S and a molecular weight of 344.44 g/mol. Its IUPAC name is N-[3-(1,3-benzothiazol-2-yl)propyl]-3-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)propanamide.

Molecular Properties

Compound NameN-[3-(1,3-benzothiazol-2-yl)propyl]-3-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)propanamide
PubChem CID131909871
Molecular FormulaC17H20N4O2S
Molecular Weight344.44 g/mol
Exact Mass344.13
IUPAC NameN-[3-(1,3-benzothiazol-2-yl)propyl]-3-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)propanamide
SMILESO=C(CCC1=NNC(=O)CC1)NCCCc1nc2ccccc2s1
InChIInChI=1S/C17H20N4O2S/c22-15(9-7-12-8-10-16(23)21-20-12)18-11-3-6-17-19-13-4-1-2-5-14(13)24-17/h1-2,4-5H,3,6-11H2,(H,18,22)(H,21,23)
InChIKeyHZYMXJLCJVQGRI-UHFFFAOYSA-N
XLogP2.39
TPSA83.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[4-(1,3-benzothiazol-2-yl)butylamino]-5-oxopentanoic acid
CID 123617279
N-[3-(1,3-benzothiazol-2-yl)propyl]-3-(1-methylpyrazol-4-yl)propanamide
CID 118770019
N-(3-anilinopropyl)-5-(1,3-benzothiazol-2-yl)pentanamide
CID 56541420
3-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)-N-(3-pyrrol-1-ylpropyl)propanamide
CID 131914341
3-[5-(1,3-benzothiazol-2-yl)pentanoylamino]propanoic acid
CID 119177074
3-(1,3-benzothiazol-2-yl)-N-[3-(4-methoxyphenyl)propyl]propanamide
CID 55920680
methyl 6-[3-(1,3-benzothiazol-2-yl)propanoylamino]hexanoate
CID 9221053
3-(1,3-benzothiazol-2-yl)-N-[3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propyl]propanamide
CID 41491133
4-(1,3-benzothiazol-2-yl)-N-[2-(1,3-benzothiazol-2-ylamino)ethyl]butanamide
CID 55601271
5-(1,3-benzothiazol-2-yl)-N-[2-(ethylamino)ethyl]pentanamide
CID 119504813
N-[3-(1,3-benzothiazol-2-yl)propyl]-3-phenylbutanamide
CID 46432534
[2-oxo-2-(3-phenylpropylamino)ethyl] 4-(1,3-benzothiazol-2-yl)butanoate
CID 7896108

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-benzothiazol-2-yl)propyl]-3-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)propanamide?
The IUPAC name of N-[3-(1,3-benzothiazol-2-yl)propyl]-3-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)propanamide (CID 131909871) is N-[3-(1,3-benzothiazol-2-yl)propyl]-3-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)propanamide.
What is the SMILES notation for N-[3-(1,3-benzothiazol-2-yl)propyl]-3-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)propanamide?
The canonical SMILES for N-[3-(1,3-benzothiazol-2-yl)propyl]-3-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)propanamide is O=C(CCC1=NNC(=O)CC1)NCCCc1nc2ccccc2s1.
What is the InChIKey of N-[3-(1,3-benzothiazol-2-yl)propyl]-3-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)propanamide?
The InChIKey is HZYMXJLCJVQGRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O2S/c22-15(9-7-12-8-10-16(23)21-20-12)18-11-3-6-17-19-13-4-1-2-5-14(13)24-17/h1-2,4-5H,3,6-11H2,(H,18,22)(H,21,23).
What are the key properties of N-[3-(1,3-benzothiazol-2-yl)propyl]-3-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)propanamide?
N-[3-(1,3-benzothiazol-2-yl)propyl]-3-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)propanamide has a molecular weight of 344.44 g/mol, XLogP of 2.39, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,3-benzothiazol-2-yl)propyl]-3-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)propanamide is sourced from PubChem (CID 131909871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).