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

C26H25FN6O3S — CID 74982750

IUPACN-[6-[4-[5-[[2-(4-fluoro-3-hydroxyphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-phenylacetamide
SMILESO=C(Cc1ccccc1)Nc1ccc(CCCCc2nnc(NC(=O)Cc3ccc(F)c(O)c3)s2)nn1
InChIInChI=1S/C26H25FN6O3S/c27-20-12-10-18(14-21(20)34)16-24(36)29-26-33-32-25(37-26)9-5-4-8-19-11-13-22(31-30-19)28-23(35)15-17-6-2-1-3-7-17/h1-3,6-7,10-14,34H,4-5,8-9,15-16H2,(H,28,31,35)(H,29,33,36)
InChIKeyLDTYJJGNGZMPPN-UHFFFAOYSA-N
MW520.59 g/mol
LogP4.10
Rot. Bonds11

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

N-[6-[4-[5-[[2-(4-fluoro-3-hydroxyphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-phenylacetamide (PubChem CID 74982750) has the molecular formula C26H25FN6O3S and a molecular weight of 520.59 g/mol. Its IUPAC name is N-[6-[4-[5-[[2-(4-fluoro-3-hydroxyphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-phenylacetamide.

Molecular Properties

Compound NameN-[6-[4-[5-[[2-(4-fluoro-3-hydroxyphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-phenylacetamide
PubChem CID74982750
Molecular FormulaC26H25FN6O3S
Molecular Weight520.59 g/mol
Exact Mass520.17
IUPAC NameN-[6-[4-[5-[[2-(4-fluoro-3-hydroxyphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-phenylacetamide
SMILESO=C(Cc1ccccc1)Nc1ccc(CCCCc2nnc(NC(=O)Cc3ccc(F)c(O)c3)s2)nn1
InChIInChI=1S/C26H25FN6O3S/c27-20-12-10-18(14-21(20)34)16-24(36)29-26-33-32-25(37-26)9-5-4-8-19-11-13-22(31-30-19)28-23(35)15-17-6-2-1-3-7-17/h1-3,6-7,10-14,34H,4-5,8-9,15-16H2,(H,28,31,35)(H,29,33,36)
InChIKeyLDTYJJGNGZMPPN-UHFFFAOYSA-N
XLogP4.10
TPSA129.99 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.59
LogP ≤ 54.10
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-(4-fluoro-3-hydroxyphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-phenylacetamide?
The IUPAC name of N-[6-[4-[5-[[2-(4-fluoro-3-hydroxyphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-phenylacetamide (CID 74982750) is N-[6-[4-[5-[[2-(4-fluoro-3-hydroxyphenyl)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-fluoro-3-hydroxyphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-phenylacetamide?
The canonical SMILES for N-[6-[4-[5-[[2-(4-fluoro-3-hydroxyphenyl)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(O)c3)s2)nn1.
What is the InChIKey of N-[6-[4-[5-[[2-(4-fluoro-3-hydroxyphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-phenylacetamide?
The InChIKey is LDTYJJGNGZMPPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN6O3S/c27-20-12-10-18(14-21(20)34)16-24(36)29-26-33-32-25(37-26)9-5-4-8-19-11-13-22(31-30-19)28-23(35)15-17-6-2-1-3-7-17/h1-3,6-7,10-14,34H,4-5,8-9,15-16H2,(H,28,31,35)(H,29,33,36).
What are the key properties of N-[6-[4-[5-[[2-(4-fluoro-3-hydroxyphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-phenylacetamide?
N-[6-[4-[5-[[2-(4-fluoro-3-hydroxyphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-phenylacetamide has a molecular weight of 520.59 g/mol, XLogP of 4.10, 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-(4-fluoro-3-hydroxyphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-phenylacetamide is sourced from PubChem (CID 74982750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).