N-[5-[4-(6-aminopyridazin-3-yl)butyl]-1,3,4-thiadiazol-2-yl]-2-(3-chlorophenyl)-2-hydroxyacetamide

C18H19ClN6O2S — CID 74982648

IUPACN-[5-[4-(6-aminopyridazin-3-yl)butyl]-1,3,4-thiadiazol-2-yl]-2-(3-chlorophenyl)-2-hydroxyacetamide
SMILESNc1ccc(CCCCc2nnc(NC(=O)C(O)c3cccc(Cl)c3)s2)nn1
InChIInChI=1S/C18H19ClN6O2S/c19-12-5-3-4-11(10-12)16(26)17(27)21-18-25-24-15(28-18)7-2-1-6-13-8-9-14(20)23-22-13/h3-5,8-10,16,26H,1-2,6-7H2,(H2,20,23)(H,21,25,27)
InChIKeyHOLXBQFNWZHHQP-UHFFFAOYSA-N
MW418.91 g/mol
LogP2.80
Rot. Bonds8

About N-[5-[4-(6-aminopyridazin-3-yl)butyl]-1,3,4-thiadiazol-2-yl]-2-(3-chlorophenyl)-2-hydroxyacetamide

N-[5-[4-(6-aminopyridazin-3-yl)butyl]-1,3,4-thiadiazol-2-yl]-2-(3-chlorophenyl)-2-hydroxyacetamide (PubChem CID 74982648) has the molecular formula C18H19ClN6O2S and a molecular weight of 418.91 g/mol. Its IUPAC name is N-[5-[4-(6-aminopyridazin-3-yl)butyl]-1,3,4-thiadiazol-2-yl]-2-(3-chlorophenyl)-2-hydroxyacetamide.

Molecular Properties

Compound NameN-[5-[4-(6-aminopyridazin-3-yl)butyl]-1,3,4-thiadiazol-2-yl]-2-(3-chlorophenyl)-2-hydroxyacetamide
PubChem CID74982648
Molecular FormulaC18H19ClN6O2S
Molecular Weight418.91 g/mol
Exact Mass418.10
IUPAC NameN-[5-[4-(6-aminopyridazin-3-yl)butyl]-1,3,4-thiadiazol-2-yl]-2-(3-chlorophenyl)-2-hydroxyacetamide
SMILESNc1ccc(CCCCc2nnc(NC(=O)C(O)c3cccc(Cl)c3)s2)nn1
InChIInChI=1S/C18H19ClN6O2S/c19-12-5-3-4-11(10-12)16(26)17(27)21-18-25-24-15(28-18)7-2-1-6-13-8-9-14(20)23-22-13/h3-5,8-10,16,26H,1-2,6-7H2,(H2,20,23)(H,21,25,27)
InChIKeyHOLXBQFNWZHHQP-UHFFFAOYSA-N
XLogP2.80
TPSA126.91 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.91
LogP ≤ 52.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxy-2-phenyl-N-[5-[4-[6-[(2-phenylacetyl)amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 74982580
2-(3-chlorophenyl)-2-hydroxy-N-[5-[4-[6-[(2-phenylacetyl)amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 74982583
(2S)-2-hydroxy-2-phenyl-N-[5-[4-[6-[(2-phenylacetyl)amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 74982606
2-(3,5-difluorophenyl)-2-hydroxy-N-[5-[4-[6-[(2-phenylacetyl)amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 74982607
2-hydroxy-2-phenyl-N-[6-[4-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]acetamide
CID 74982620
2-(3-chlorophenyl)-2-hydroxy-N-[6-[4-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]acetamide
CID 74982621
tert-Butyl (3-(2-((5-(4-(6-(2-(3-chlorophenyl)-2-hydroxyacetamido)pyridazin-3-yl)butyl)-1,3,4-thiadiazol-2-yl)amino)-2-oxoethyl)benzyl)carbamate
CID 74982657
N-(6-(4-(5-(2-(3-(Aminomethyl)phenyl)acetamido)-1,3,4-thiadiazol-2-yl)butyl)pyridazin-3-yl)-2-(3-chlorophenyl)-2-hydroxyacetamide
CID 74982658
[1-(3-Chlorophenyl)-2-oxo-2-[[5-[4-[6-[(2-phenylacetyl)amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]ethyl] butanoate
CID 74982667
2-(3-chlorophenyl)-N-[6-[4-[5-[[2-(3-chlorophenyl)-2-hydroxyacetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-hydroxyacetamide
CID 74982674
2-(3-chlorophenyl)-N-[5-[4-[6-[[2-(3-chlorophenyl)acetyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]-2-hydroxyacetamide
CID 74982676
[1-(3-Chlorophenyl)-2-[[5-[4-[6-[[2-(3-chlorophenyl)acetyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl] 2-(3-chlorophenyl)acetate
CID 74982677

Frequently Asked Questions

What is the IUPAC name of N-[5-[4-(6-aminopyridazin-3-yl)butyl]-1,3,4-thiadiazol-2-yl]-2-(3-chlorophenyl)-2-hydroxyacetamide?
The IUPAC name of N-[5-[4-(6-aminopyridazin-3-yl)butyl]-1,3,4-thiadiazol-2-yl]-2-(3-chlorophenyl)-2-hydroxyacetamide (CID 74982648) is N-[5-[4-(6-aminopyridazin-3-yl)butyl]-1,3,4-thiadiazol-2-yl]-2-(3-chlorophenyl)-2-hydroxyacetamide.
What is the SMILES notation for N-[5-[4-(6-aminopyridazin-3-yl)butyl]-1,3,4-thiadiazol-2-yl]-2-(3-chlorophenyl)-2-hydroxyacetamide?
The canonical SMILES for N-[5-[4-(6-aminopyridazin-3-yl)butyl]-1,3,4-thiadiazol-2-yl]-2-(3-chlorophenyl)-2-hydroxyacetamide is Nc1ccc(CCCCc2nnc(NC(=O)C(O)c3cccc(Cl)c3)s2)nn1.
What is the InChIKey of N-[5-[4-(6-aminopyridazin-3-yl)butyl]-1,3,4-thiadiazol-2-yl]-2-(3-chlorophenyl)-2-hydroxyacetamide?
The InChIKey is HOLXBQFNWZHHQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN6O2S/c19-12-5-3-4-11(10-12)16(26)17(27)21-18-25-24-15(28-18)7-2-1-6-13-8-9-14(20)23-22-13/h3-5,8-10,16,26H,1-2,6-7H2,(H2,20,23)(H,21,25,27).
What are the key properties of N-[5-[4-(6-aminopyridazin-3-yl)butyl]-1,3,4-thiadiazol-2-yl]-2-(3-chlorophenyl)-2-hydroxyacetamide?
N-[5-[4-(6-aminopyridazin-3-yl)butyl]-1,3,4-thiadiazol-2-yl]-2-(3-chlorophenyl)-2-hydroxyacetamide has a molecular weight of 418.91 g/mol, XLogP of 2.80, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[4-(6-aminopyridazin-3-yl)butyl]-1,3,4-thiadiazol-2-yl]-2-(3-chlorophenyl)-2-hydroxyacetamide is sourced from PubChem (CID 74982648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).