N-[6-[4-[5-[[2-[3-(difluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-phenylacetamide

C27H26F2N6O3S — CID 74982833

IUPACN-[6-[4-[5-[[2-[3-(difluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-phenylacetamide
SMILESO=C(Cc1ccccc1)Nc1ccc(CCCCc2nnc(NC(=O)Cc3cccc(OC(F)F)c3)s2)nn1
InChIInChI=1S/C27H26F2N6O3S/c28-26(29)38-21-11-6-9-19(15-21)17-24(37)31-27-35-34-25(39-27)12-5-4-10-20-13-14-22(33-32-20)30-23(36)16-18-7-2-1-3-8-18/h1-3,6-9,11,13-15,26H,4-5,10,12,16-17H2,(H,30,33,36)(H,31,35,37)
InChIKeyBAGOJANZLGJDHR-UHFFFAOYSA-N
MW552.61 g/mol
LogP4.86
Rot. Bonds13

About N-[6-[4-[5-[[2-[3-(difluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-phenylacetamide

N-[6-[4-[5-[[2-[3-(difluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-phenylacetamide (PubChem CID 74982833) has the molecular formula C27H26F2N6O3S and a molecular weight of 552.61 g/mol. Its IUPAC name is N-[6-[4-[5-[[2-[3-(difluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-phenylacetamide.

Molecular Properties

Compound NameN-[6-[4-[5-[[2-[3-(difluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-phenylacetamide
PubChem CID74982833
Molecular FormulaC27H26F2N6O3S
Molecular Weight552.61 g/mol
Exact Mass552.18
IUPAC NameN-[6-[4-[5-[[2-[3-(difluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-phenylacetamide
SMILESO=C(Cc1ccccc1)Nc1ccc(CCCCc2nnc(NC(=O)Cc3cccc(OC(F)F)c3)s2)nn1
InChIInChI=1S/C27H26F2N6O3S/c28-26(29)38-21-11-6-9-19(15-21)17-24(37)31-27-35-34-25(39-27)12-5-4-10-20-13-14-22(33-32-20)30-23(36)16-18-7-2-1-3-8-18/h1-3,6-9,11,13-15,26H,4-5,10,12,16-17H2,(H,30,33,36)(H,31,35,37)
InChIKeyBAGOJANZLGJDHR-UHFFFAOYSA-N
XLogP4.86
TPSA118.99 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.61
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[6-[4-[5-[[2-[3-(difluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-phenylacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[6-[4-[5-[[2-[3-(difluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-phenylacetamide?
The IUPAC name of N-[6-[4-[5-[[2-[3-(difluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-phenylacetamide (CID 74982833) is N-[6-[4-[5-[[2-[3-(difluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-phenylacetamide.
What is the SMILES notation for N-[6-[4-[5-[[2-[3-(difluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-phenylacetamide?
The canonical SMILES for N-[6-[4-[5-[[2-[3-(difluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-phenylacetamide is O=C(Cc1ccccc1)Nc1ccc(CCCCc2nnc(NC(=O)Cc3cccc(OC(F)F)c3)s2)nn1.
What is the InChIKey of N-[6-[4-[5-[[2-[3-(difluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-phenylacetamide?
The InChIKey is BAGOJANZLGJDHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F2N6O3S/c28-26(29)38-21-11-6-9-19(15-21)17-24(37)31-27-35-34-25(39-27)12-5-4-10-20-13-14-22(33-32-20)30-23(36)16-18-7-2-1-3-8-18/h1-3,6-9,11,13-15,26H,4-5,10,12,16-17H2,(H,30,33,36)(H,31,35,37).
What are the key properties of N-[6-[4-[5-[[2-[3-(difluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-phenylacetamide?
N-[6-[4-[5-[[2-[3-(difluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-phenylacetamide has a molecular weight of 552.61 g/mol, XLogP of 4.86, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[4-[5-[[2-[3-(difluoromethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-phenylacetamide is sourced from PubChem (CID 74982833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).