2-[(4-chloro-1,3-benzothiazol-2-yl)-methylamino]-N-[3-(6-oxopyridazin-1-yl)propyl]acetamide

C17H18ClN5O2S — CID 71790417

IUPAC2-[(4-chloro-1,3-benzothiazol-2-yl)-methylamino]-N-[3-(6-oxopyridazin-1-yl)propyl]acetamide
SMILESCN(CC(=O)NCCCn1ncccc1=O)c1nc2c(Cl)cccc2s1
InChIInChI=1S/C17H18ClN5O2S/c1-22(17-21-16-12(18)5-2-6-13(16)26-17)11-14(24)19-8-4-10-23-15(25)7-3-9-20-23/h2-3,5-7,9H,4,8,10-11H2,1H3,(H,19,24)
InChIKeyKQIVTTKDAYONCF-UHFFFAOYSA-N
MW391.88 g/mol
LogP2.15
Rot. Bonds7

About 2-[(4-chloro-1,3-benzothiazol-2-yl)-methylamino]-N-[3-(6-oxopyridazin-1-yl)propyl]acetamide

2-[(4-chloro-1,3-benzothiazol-2-yl)-methylamino]-N-[3-(6-oxopyridazin-1-yl)propyl]acetamide (PubChem CID 71790417) has the molecular formula C17H18ClN5O2S and a molecular weight of 391.88 g/mol. Its IUPAC name is 2-[(4-chloro-1,3-benzothiazol-2-yl)-methylamino]-N-[3-(6-oxopyridazin-1-yl)propyl]acetamide.

Molecular Properties

Compound Name2-[(4-chloro-1,3-benzothiazol-2-yl)-methylamino]-N-[3-(6-oxopyridazin-1-yl)propyl]acetamide
PubChem CID71790417
Molecular FormulaC17H18ClN5O2S
Molecular Weight391.88 g/mol
Exact Mass391.09
IUPAC Name2-[(4-chloro-1,3-benzothiazol-2-yl)-methylamino]-N-[3-(6-oxopyridazin-1-yl)propyl]acetamide
SMILESCN(CC(=O)NCCCn1ncccc1=O)c1nc2c(Cl)cccc2s1
InChIInChI=1S/C17H18ClN5O2S/c1-22(17-21-16-12(18)5-2-6-13(16)26-17)11-14(24)19-8-4-10-23-15(25)7-3-9-20-23/h2-3,5-7,9H,4,8,10-11H2,1H3,(H,19,24)
InChIKeyKQIVTTKDAYONCF-UHFFFAOYSA-N
XLogP2.15
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.88
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-chloro-1,3-benzothiazol-2-yl)-methylamino]-N-(2,2,2-trifluoroethyl)acetamide
CID 71790414
2-[(4-chloro-1,3-benzothiazol-2-yl)-methylamino]-N-[(1R)-1-phenylethyl]acetamide
CID 95985269
2-[(4-chloro-1,3-benzothiazol-2-yl)-methylamino]-N-(2-ethylphenyl)acetamide
CID 71790394
2-[(4-fluoro-1,3-benzothiazol-2-yl)-methylamino]-N-(3-methoxypropyl)acetamide
CID 90605768
N-[(2-chlorophenyl)methyl]-2-[(4-fluoro-1,3-benzothiazol-2-yl)-methylamino]acetamide
CID 90605775
1-(4-fluoro-1,3-benzothiazol-2-yl)-N-[3-(6-oxopyridazin-1-yl)propyl]azetidine-3-carboxamide
CID 90604576
2-[(4-methoxy-1,3-benzothiazol-2-yl)-methylamino]-N-(3-methylbutyl)acetamide
CID 90605563
1-(2-chlorophenyl)-3-[3-(6-oxopyridazin-1-yl)propyl]urea
CID 30948615
N-[3-(6-oxopyridazin-1-yl)propyl]-2-phenoxyacetamide
CID 30948474
2-(4-methylphenoxy)-N-[3-(6-oxopyridazin-1-yl)propyl]acetamide
CID 30948558
2-[(4-fluoro-1,3-benzothiazol-2-yl)-methylamino]-N-(2-phenylethyl)acetamide
CID 90605786
1-(3,5-dichlorophenyl)-3-[3-(6-oxopyridazin-1-yl)propyl]urea
CID 30948649

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chloro-1,3-benzothiazol-2-yl)-methylamino]-N-[3-(6-oxopyridazin-1-yl)propyl]acetamide?
The IUPAC name of 2-[(4-chloro-1,3-benzothiazol-2-yl)-methylamino]-N-[3-(6-oxopyridazin-1-yl)propyl]acetamide (CID 71790417) is 2-[(4-chloro-1,3-benzothiazol-2-yl)-methylamino]-N-[3-(6-oxopyridazin-1-yl)propyl]acetamide.
What is the SMILES notation for 2-[(4-chloro-1,3-benzothiazol-2-yl)-methylamino]-N-[3-(6-oxopyridazin-1-yl)propyl]acetamide?
The canonical SMILES for 2-[(4-chloro-1,3-benzothiazol-2-yl)-methylamino]-N-[3-(6-oxopyridazin-1-yl)propyl]acetamide is CN(CC(=O)NCCCn1ncccc1=O)c1nc2c(Cl)cccc2s1.
What is the InChIKey of 2-[(4-chloro-1,3-benzothiazol-2-yl)-methylamino]-N-[3-(6-oxopyridazin-1-yl)propyl]acetamide?
The InChIKey is KQIVTTKDAYONCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN5O2S/c1-22(17-21-16-12(18)5-2-6-13(16)26-17)11-14(24)19-8-4-10-23-15(25)7-3-9-20-23/h2-3,5-7,9H,4,8,10-11H2,1H3,(H,19,24).
What are the key properties of 2-[(4-chloro-1,3-benzothiazol-2-yl)-methylamino]-N-[3-(6-oxopyridazin-1-yl)propyl]acetamide?
2-[(4-chloro-1,3-benzothiazol-2-yl)-methylamino]-N-[3-(6-oxopyridazin-1-yl)propyl]acetamide has a molecular weight of 391.88 g/mol, XLogP of 2.15, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chloro-1,3-benzothiazol-2-yl)-methylamino]-N-[3-(6-oxopyridazin-1-yl)propyl]acetamide is sourced from PubChem (CID 71790417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).