N-[6-[4-(5-amino-1,3,4-thiadiazol-2-yl)butyl]pyridazin-3-yl]-2-phenylacetamide;2-phenyl-N-[6-[4-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]acetamide

C43H45N13O3S2 — CID 159441491

IUPACN-[6-[4-(5-amino-1,3,4-thiadiazol-2-yl)butyl]pyridazin-3-yl]-2-phenylacetamide;2-phenyl-N-[6-[4-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]acetamide
SMILESNc1nnc(CCCCc2ccc(NC(=O)Cc3ccccc3)nn2)s1.O=C(Cc1ccccc1)Nc1ccc(CCCCc2nnc(NC(=O)Cc3ccccn3)s2)nn1
InChIInChI=1S/C25H25N7O2S.C18H20N6OS/c33-22(16-18-8-2-1-3-9-18)27-21-14-13-19(29-30-21)10-4-5-12-24-31-32-25(35-24)28-23(34)17-20-11-6-7-15-26-20;19-18-24-23-17(26-18)9-5-4-8-14-10-11-15(22-21-14)20-16(25)12-13-6-2-1-3-7-13/h1-3,6-9,11,13-15H,4-5,10,12,16-17H2,(H,27,30,33)(H,28,32,34);1-3,6-7,10-11H,4-5,8-9,12H2,(H2,19,24)(H,20,22,25)
InChIKeyLSFQEURXJKLNTI-UHFFFAOYSA-N
MW856.06 g/mol
LogP6.31
Rot. Bonds19

About N-[6-[4-(5-amino-1,3,4-thiadiazol-2-yl)butyl]pyridazin-3-yl]-2-phenylacetamide;2-phenyl-N-[6-[4-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]acetamide

N-[6-[4-(5-amino-1,3,4-thiadiazol-2-yl)butyl]pyridazin-3-yl]-2-phenylacetamide;2-phenyl-N-[6-[4-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]acetamide (PubChem CID 159441491) has the molecular formula C43H45N13O3S2 and a molecular weight of 856.06 g/mol. Its IUPAC name is N-[6-[4-(5-amino-1,3,4-thiadiazol-2-yl)butyl]pyridazin-3-yl]-2-phenylacetamide;2-phenyl-N-[6-[4-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]acetamide.

Molecular Properties

Compound NameN-[6-[4-(5-amino-1,3,4-thiadiazol-2-yl)butyl]pyridazin-3-yl]-2-phenylacetamide;2-phenyl-N-[6-[4-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]acetamide
PubChem CID159441491
Molecular FormulaC43H45N13O3S2
Molecular Weight856.06 g/mol
Exact Mass855.32
IUPAC NameN-[6-[4-(5-amino-1,3,4-thiadiazol-2-yl)butyl]pyridazin-3-yl]-2-phenylacetamide;2-phenyl-N-[6-[4-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]acetamide
SMILESNc1nnc(CCCCc2ccc(NC(=O)Cc3ccccc3)nn2)s1.O=C(Cc1ccccc1)Nc1ccc(CCCCc2nnc(NC(=O)Cc3ccccn3)s2)nn1
InChIInChI=1S/C25H25N7O2S.C18H20N6OS/c33-22(16-18-8-2-1-3-9-18)27-21-14-13-19(29-30-21)10-4-5-12-24-31-32-25(35-24)28-23(34)17-20-11-6-7-15-26-20;19-18-24-23-17(26-18)9-5-4-8-14-10-11-15(22-21-14)20-16(25)12-13-6-2-1-3-7-13/h1-3,6-9,11,13-15H,4-5,10,12,16-17H2,(H,27,30,33)(H,28,32,34);1-3,6-7,10-11H,4-5,8-9,12H2,(H2,19,24)(H,20,22,25)
InChIKeyLSFQEURXJKLNTI-UHFFFAOYSA-N
XLogP6.31
TPSA229.33 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds19
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500856.06
LogP ≤ 56.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze N-[6-[4-(5-amino-1,3,4-thiadiazol-2-yl)butyl]pyridazin-3-yl]-2-phenylacetamide;2-phenyl-N-[6-[4-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[6-[4-(5-amino-1,3,4-thiadiazol-2-yl)butyl]pyridazin-3-yl]-2-phenylacetamide;2-phenyl-N-[6-[4-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]acetamide?
The IUPAC name of N-[6-[4-(5-amino-1,3,4-thiadiazol-2-yl)butyl]pyridazin-3-yl]-2-phenylacetamide;2-phenyl-N-[6-[4-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]acetamide (CID 159441491) is N-[6-[4-(5-amino-1,3,4-thiadiazol-2-yl)butyl]pyridazin-3-yl]-2-phenylacetamide;2-phenyl-N-[6-[4-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]acetamide.
What is the SMILES notation for N-[6-[4-(5-amino-1,3,4-thiadiazol-2-yl)butyl]pyridazin-3-yl]-2-phenylacetamide;2-phenyl-N-[6-[4-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]acetamide?
The canonical SMILES for N-[6-[4-(5-amino-1,3,4-thiadiazol-2-yl)butyl]pyridazin-3-yl]-2-phenylacetamide;2-phenyl-N-[6-[4-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]acetamide is Nc1nnc(CCCCc2ccc(NC(=O)Cc3ccccc3)nn2)s1.O=C(Cc1ccccc1)Nc1ccc(CCCCc2nnc(NC(=O)Cc3ccccn3)s2)nn1.
What is the InChIKey of N-[6-[4-(5-amino-1,3,4-thiadiazol-2-yl)butyl]pyridazin-3-yl]-2-phenylacetamide;2-phenyl-N-[6-[4-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]acetamide?
The InChIKey is LSFQEURXJKLNTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N7O2S.C18H20N6OS/c33-22(16-18-8-2-1-3-9-18)27-21-14-13-19(29-30-21)10-4-5-12-24-31-32-25(35-24)28-23(34)17-20-11-6-7-15-26-20;19-18-24-23-17(26-18)9-5-4-8-14-10-11-15(22-21-14)20-16(25)12-13-6-2-1-3-7-13/h1-3,6-9,11,13-15H,4-5,10,12,16-17H2,(H,27,30,33)(H,28,32,34);1-3,6-7,10-11H,4-5,8-9,12H2,(H2,19,24)(H,20,22,25).
What are the key properties of N-[6-[4-(5-amino-1,3,4-thiadiazol-2-yl)butyl]pyridazin-3-yl]-2-phenylacetamide;2-phenyl-N-[6-[4-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]acetamide?
N-[6-[4-(5-amino-1,3,4-thiadiazol-2-yl)butyl]pyridazin-3-yl]-2-phenylacetamide;2-phenyl-N-[6-[4-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]acetamide has a molecular weight of 856.06 g/mol, XLogP of 6.31, 19 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[4-(5-amino-1,3,4-thiadiazol-2-yl)butyl]pyridazin-3-yl]-2-phenylacetamide;2-phenyl-N-[6-[4-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]acetamide is sourced from PubChem (CID 159441491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).