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

C30H34N8O3S — CID 74982665

IUPACN-[6-[4-[5-[[2-[4-[[2-(dimethylamino)acetyl]amino]phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-phenylacetamide
SMILESCN(C)CC(=O)Nc1ccc(CC(=O)Nc2nnc(CCCCc3ccc(NC(=O)Cc4ccccc4)nn3)s2)cc1
InChIInChI=1S/C30H34N8O3S/c1-38(2)20-28(41)31-23-14-12-22(13-15-23)19-27(40)33-30-37-36-29(42-30)11-7-6-10-24-16-17-25(35-34-24)32-26(39)18-21-8-4-3-5-9-21/h3-5,8-9,12-17H,6-7,10-11,18-20H2,1-2H3,(H,31,41)(H,32,35,39)(H,33,37,40)
InChIKeyNHZOHTYPYZGDDI-UHFFFAOYSA-N
MW586.72 g/mol
LogP3.76
Rot. Bonds14

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

N-[6-[4-[5-[[2-[4-[[2-(dimethylamino)acetyl]amino]phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-phenylacetamide (PubChem CID 74982665) has the molecular formula C30H34N8O3S and a molecular weight of 586.72 g/mol. Its IUPAC name is N-[6-[4-[5-[[2-[4-[[2-(dimethylamino)acetyl]amino]phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-phenylacetamide.

Molecular Properties

Compound NameN-[6-[4-[5-[[2-[4-[[2-(dimethylamino)acetyl]amino]phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-phenylacetamide
PubChem CID74982665
Molecular FormulaC30H34N8O3S
Molecular Weight586.72 g/mol
Exact Mass586.25
IUPAC NameN-[6-[4-[5-[[2-[4-[[2-(dimethylamino)acetyl]amino]phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-phenylacetamide
SMILESCN(C)CC(=O)Nc1ccc(CC(=O)Nc2nnc(CCCCc3ccc(NC(=O)Cc4ccccc4)nn3)s2)cc1
InChIInChI=1S/C30H34N8O3S/c1-38(2)20-28(41)31-23-14-12-22(13-15-23)19-27(40)33-30-37-36-29(42-30)11-7-6-10-24-16-17-25(35-34-24)32-26(39)18-21-8-4-3-5-9-21/h3-5,8-9,12-17H,6-7,10-11,18-20H2,1-2H3,(H,31,41)(H,32,35,39)(H,33,37,40)
InChIKeyNHZOHTYPYZGDDI-UHFFFAOYSA-N
XLogP3.76
TPSA142.10 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.72
LogP ≤ 53.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze N-[6-[4-[5-[[2-[4-[[2-(dimethylamino)acetyl]amino]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-[4-[[2-(dimethylamino)acetyl]amino]phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-phenylacetamide?
The IUPAC name of N-[6-[4-[5-[[2-[4-[[2-(dimethylamino)acetyl]amino]phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-phenylacetamide (CID 74982665) is N-[6-[4-[5-[[2-[4-[[2-(dimethylamino)acetyl]amino]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-[4-[[2-(dimethylamino)acetyl]amino]phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-phenylacetamide?
The canonical SMILES for N-[6-[4-[5-[[2-[4-[[2-(dimethylamino)acetyl]amino]phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-phenylacetamide is CN(C)CC(=O)Nc1ccc(CC(=O)Nc2nnc(CCCCc3ccc(NC(=O)Cc4ccccc4)nn3)s2)cc1.
What is the InChIKey of N-[6-[4-[5-[[2-[4-[[2-(dimethylamino)acetyl]amino]phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-phenylacetamide?
The InChIKey is NHZOHTYPYZGDDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N8O3S/c1-38(2)20-28(41)31-23-14-12-22(13-15-23)19-27(40)33-30-37-36-29(42-30)11-7-6-10-24-16-17-25(35-34-24)32-26(39)18-21-8-4-3-5-9-21/h3-5,8-9,12-17H,6-7,10-11,18-20H2,1-2H3,(H,31,41)(H,32,35,39)(H,33,37,40).
What are the key properties of N-[6-[4-[5-[[2-[4-[[2-(dimethylamino)acetyl]amino]phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-phenylacetamide?
N-[6-[4-[5-[[2-[4-[[2-(dimethylamino)acetyl]amino]phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-phenylacetamide has a molecular weight of 586.72 g/mol, XLogP of 3.76, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[4-[5-[[2-[4-[[2-(dimethylamino)acetyl]amino]phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-phenylacetamide is sourced from PubChem (CID 74982665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).