N-benzyl-5-[4-[6-[(2-pyridin-3-ylacetyl)amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazole-2-carboxamide

C25H25N7O2S — CID 118640529

IUPACN-benzyl-5-[4-[6-[(2-pyridin-3-ylacetyl)amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazole-2-carboxamide
SMILESO=C(Cc1cccnc1)Nc1ccc(CCCCc2nnc(C(=O)NCc3ccccc3)s2)nn1
InChIInChI=1S/C25H25N7O2S/c33-22(15-19-9-6-14-26-16-19)28-21-13-12-20(29-30-21)10-4-5-11-23-31-32-25(35-23)24(34)27-17-18-7-2-1-3-8-18/h1-3,6-9,12-14,16H,4-5,10-11,15,17H2,(H,27,34)(H,28,30,33)
InChIKeyGGKKPKBJZKUKPG-UHFFFAOYSA-N
MW487.59 g/mol
LogP3.40
Rot. Bonds11

About N-benzyl-5-[4-[6-[(2-pyridin-3-ylacetyl)amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazole-2-carboxamide

N-benzyl-5-[4-[6-[(2-pyridin-3-ylacetyl)amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazole-2-carboxamide (PubChem CID 118640529) has the molecular formula C25H25N7O2S and a molecular weight of 487.59 g/mol. Its IUPAC name is N-benzyl-5-[4-[6-[(2-pyridin-3-ylacetyl)amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound NameN-benzyl-5-[4-[6-[(2-pyridin-3-ylacetyl)amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazole-2-carboxamide
PubChem CID118640529
Molecular FormulaC25H25N7O2S
Molecular Weight487.59 g/mol
Exact Mass487.18
IUPAC NameN-benzyl-5-[4-[6-[(2-pyridin-3-ylacetyl)amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazole-2-carboxamide
SMILESO=C(Cc1cccnc1)Nc1ccc(CCCCc2nnc(C(=O)NCc3ccccc3)s2)nn1
InChIInChI=1S/C25H25N7O2S/c33-22(15-19-9-6-14-26-16-19)28-21-13-12-20(29-30-21)10-4-5-11-23-31-32-25(35-23)24(34)27-17-18-7-2-1-3-8-18/h1-3,6-9,12-14,16H,4-5,10-11,15,17H2,(H,27,34)(H,28,30,33)
InChIKeyGGKKPKBJZKUKPG-UHFFFAOYSA-N
XLogP3.40
TPSA122.65 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.59
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-5-[4-[6-[(2-pyridin-3-ylacetyl)amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of N-benzyl-5-[4-[6-[(2-pyridin-3-ylacetyl)amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazole-2-carboxamide (CID 118640529) is N-benzyl-5-[4-[6-[(2-pyridin-3-ylacetyl)amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for N-benzyl-5-[4-[6-[(2-pyridin-3-ylacetyl)amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for N-benzyl-5-[4-[6-[(2-pyridin-3-ylacetyl)amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazole-2-carboxamide is O=C(Cc1cccnc1)Nc1ccc(CCCCc2nnc(C(=O)NCc3ccccc3)s2)nn1.
What is the InChIKey of N-benzyl-5-[4-[6-[(2-pyridin-3-ylacetyl)amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is GGKKPKBJZKUKPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N7O2S/c33-22(15-19-9-6-14-26-16-19)28-21-13-12-20(29-30-21)10-4-5-11-23-31-32-25(35-23)24(34)27-17-18-7-2-1-3-8-18/h1-3,6-9,12-14,16H,4-5,10-11,15,17H2,(H,27,34)(H,28,30,33).
What are the key properties of N-benzyl-5-[4-[6-[(2-pyridin-3-ylacetyl)amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazole-2-carboxamide?
N-benzyl-5-[4-[6-[(2-pyridin-3-ylacetyl)amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 487.59 g/mol, XLogP of 3.40, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-5-[4-[6-[(2-pyridin-3-ylacetyl)amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 118640529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).