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

C26H24ClFN6O2S — CID 74982760

IUPACN-[6-[4-[5-[[2-(3-chloro-4-fluorophenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-phenylacetamide
SMILESO=C(Cc1ccccc1)Nc1ccc(CCCCc2nnc(NC(=O)Cc3ccc(F)c(Cl)c3)s2)nn1
InChIInChI=1S/C26H24ClFN6O2S/c27-20-14-18(10-12-21(20)28)16-24(36)30-26-34-33-25(37-26)9-5-4-8-19-11-13-22(32-31-19)29-23(35)15-17-6-2-1-3-7-17/h1-3,6-7,10-14H,4-5,8-9,15-16H2,(H,29,32,35)(H,30,34,36)
InChIKeyYIKSDBKTQOCOGA-UHFFFAOYSA-N
MW539.04 g/mol
LogP5.05
Rot. Bonds11

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

N-[6-[4-[5-[[2-(3-chloro-4-fluorophenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-phenylacetamide (PubChem CID 74982760) has the molecular formula C26H24ClFN6O2S and a molecular weight of 539.04 g/mol. Its IUPAC name is N-[6-[4-[5-[[2-(3-chloro-4-fluorophenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-phenylacetamide.

Molecular Properties

Compound NameN-[6-[4-[5-[[2-(3-chloro-4-fluorophenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-phenylacetamide
PubChem CID74982760
Molecular FormulaC26H24ClFN6O2S
Molecular Weight539.04 g/mol
Exact Mass538.14
IUPAC NameN-[6-[4-[5-[[2-(3-chloro-4-fluorophenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-phenylacetamide
SMILESO=C(Cc1ccccc1)Nc1ccc(CCCCc2nnc(NC(=O)Cc3ccc(F)c(Cl)c3)s2)nn1
InChIInChI=1S/C26H24ClFN6O2S/c27-20-14-18(10-12-21(20)28)16-24(36)30-26-34-33-25(37-26)9-5-4-8-19-11-13-22(32-31-19)29-23(35)15-17-6-2-1-3-7-17/h1-3,6-7,10-14H,4-5,8-9,15-16H2,(H,29,32,35)(H,30,34,36)
InChIKeyYIKSDBKTQOCOGA-UHFFFAOYSA-N
XLogP5.05
TPSA109.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.04
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

CID 74982561
CID 74982561
CID 162644630
CID 162644630
CID 162650965
CID 162650965
CID 164619878
CID 164619878
CID 74982583
CID 74982583
CID 74982596
CID 74982596
CID 74982600
CID 74982600
CID 74982604
CID 74982604
CID 74982608
CID 74982608
CID 74982621
CID 74982621
CID 74982624
CID 74982624
CID 74982637
CID 74982637

Frequently Asked Questions

What is the IUPAC name of N-[6-[4-[5-[[2-(3-chloro-4-fluorophenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-phenylacetamide?
The IUPAC name of N-[6-[4-[5-[[2-(3-chloro-4-fluorophenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-phenylacetamide (CID 74982760) is N-[6-[4-[5-[[2-(3-chloro-4-fluorophenyl)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-chloro-4-fluorophenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-phenylacetamide?
The canonical SMILES for N-[6-[4-[5-[[2-(3-chloro-4-fluorophenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-phenylacetamide is O=C(Cc1ccccc1)Nc1ccc(CCCCc2nnc(NC(=O)Cc3ccc(F)c(Cl)c3)s2)nn1.
What is the InChIKey of N-[6-[4-[5-[[2-(3-chloro-4-fluorophenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-phenylacetamide?
The InChIKey is YIKSDBKTQOCOGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClFN6O2S/c27-20-14-18(10-12-21(20)28)16-24(36)30-26-34-33-25(37-26)9-5-4-8-19-11-13-22(32-31-19)29-23(35)15-17-6-2-1-3-7-17/h1-3,6-7,10-14H,4-5,8-9,15-16H2,(H,29,32,35)(H,30,34,36).
What are the key properties of N-[6-[4-[5-[[2-(3-chloro-4-fluorophenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-phenylacetamide?
N-[6-[4-[5-[[2-(3-chloro-4-fluorophenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-phenylacetamide has a molecular weight of 539.04 g/mol, XLogP of 5.05, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[4-[5-[[2-(3-chloro-4-fluorophenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-phenylacetamide is sourced from PubChem (CID 74982760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).