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

C27H26N8O2S — CID 74982726

IUPACN-[6-[4-[5-[[2-(1H-indazol-4-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-phenylacetamide
SMILESO=C(Cc1ccccc1)Nc1ccc(CCCCc2nnc(NC(=O)Cc3cccc4[nH]ncc34)s2)nn1
InChIInChI=1S/C27H26N8O2S/c36-24(15-18-7-2-1-3-8-18)29-23-14-13-20(31-33-23)10-4-5-12-26-34-35-27(38-26)30-25(37)16-19-9-6-11-22-21(19)17-28-32-22/h1-3,6-9,11,13-14,17H,4-5,10,12,15-16H2,(H,28,32)(H,29,33,36)(H,30,35,37)
InChIKeySBOZXBOCOWCXFH-UHFFFAOYSA-N
MW526.63 g/mol
LogP4.13
Rot. Bonds11

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

N-[6-[4-[5-[[2-(1H-indazol-4-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-phenylacetamide (PubChem CID 74982726) has the molecular formula C27H26N8O2S and a molecular weight of 526.63 g/mol. Its IUPAC name is N-[6-[4-[5-[[2-(1H-indazol-4-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-phenylacetamide.

Molecular Properties

Compound NameN-[6-[4-[5-[[2-(1H-indazol-4-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-phenylacetamide
PubChem CID74982726
Molecular FormulaC27H26N8O2S
Molecular Weight526.63 g/mol
Exact Mass526.19
IUPAC NameN-[6-[4-[5-[[2-(1H-indazol-4-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-phenylacetamide
SMILESO=C(Cc1ccccc1)Nc1ccc(CCCCc2nnc(NC(=O)Cc3cccc4[nH]ncc34)s2)nn1
InChIInChI=1S/C27H26N8O2S/c36-24(15-18-7-2-1-3-8-18)29-23-14-13-20(31-33-23)10-4-5-12-26-34-35-27(38-26)30-25(37)16-19-9-6-11-22-21(19)17-28-32-22/h1-3,6-9,11,13-14,17H,4-5,10,12,15-16H2,(H,28,32)(H,29,33,36)(H,30,35,37)
InChIKeySBOZXBOCOWCXFH-UHFFFAOYSA-N
XLogP4.13
TPSA138.44 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.63
LogP ≤ 54.13
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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Frequently Asked Questions

What is the IUPAC name of N-[6-[4-[5-[[2-(1H-indazol-4-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-phenylacetamide?
The IUPAC name of N-[6-[4-[5-[[2-(1H-indazol-4-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-phenylacetamide (CID 74982726) is N-[6-[4-[5-[[2-(1H-indazol-4-yl)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-(1H-indazol-4-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-phenylacetamide?
The canonical SMILES for N-[6-[4-[5-[[2-(1H-indazol-4-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-phenylacetamide is O=C(Cc1ccccc1)Nc1ccc(CCCCc2nnc(NC(=O)Cc3cccc4[nH]ncc34)s2)nn1.
What is the InChIKey of N-[6-[4-[5-[[2-(1H-indazol-4-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-phenylacetamide?
The InChIKey is SBOZXBOCOWCXFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N8O2S/c36-24(15-18-7-2-1-3-8-18)29-23-14-13-20(31-33-23)10-4-5-12-26-34-35-27(38-26)30-25(37)16-19-9-6-11-22-21(19)17-28-32-22/h1-3,6-9,11,13-14,17H,4-5,10,12,15-16H2,(H,28,32)(H,29,33,36)(H,30,35,37).
What are the key properties of N-[6-[4-[5-[[2-(1H-indazol-4-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-phenylacetamide?
N-[6-[4-[5-[[2-(1H-indazol-4-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-phenylacetamide has a molecular weight of 526.63 g/mol, XLogP of 4.13, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[4-[5-[[2-(1H-indazol-4-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-phenylacetamide is sourced from PubChem (CID 74982726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).