2-(3-bromophenyl)-2-hydroxy-N-[5-[4-[6-[(2-phenylacetyl)amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide

C26H25BrN6O3S — CID 74982652

IUPAC2-(3-bromophenyl)-2-hydroxy-N-[5-[4-[6-[(2-phenylacetyl)amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide
SMILESO=C(Cc1ccccc1)Nc1ccc(CCCCc2nnc(NC(=O)C(O)c3cccc(Br)c3)s2)nn1
InChIInChI=1S/C26H25BrN6O3S/c27-19-10-6-9-18(16-19)24(35)25(36)29-26-33-32-23(37-26)12-5-4-11-20-13-14-21(31-30-20)28-22(34)15-17-7-2-1-3-8-17/h1-3,6-10,13-14,16,24,35H,4-5,11-12,15H2,(H,28,31,34)(H,29,33,36)
InChIKeyGPLVPVRTHNCRAS-UHFFFAOYSA-N
MW581.50 g/mol
LogP4.51
Rot. Bonds11

About 2-(3-bromophenyl)-2-hydroxy-N-[5-[4-[6-[(2-phenylacetyl)amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide

2-(3-bromophenyl)-2-hydroxy-N-[5-[4-[6-[(2-phenylacetyl)amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide (PubChem CID 74982652) has the molecular formula C26H25BrN6O3S and a molecular weight of 581.50 g/mol. Its IUPAC name is 2-(3-bromophenyl)-2-hydroxy-N-[5-[4-[6-[(2-phenylacetyl)amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide.

Molecular Properties

Compound Name2-(3-bromophenyl)-2-hydroxy-N-[5-[4-[6-[(2-phenylacetyl)amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide
PubChem CID74982652
Molecular FormulaC26H25BrN6O3S
Molecular Weight581.50 g/mol
Exact Mass580.09
IUPAC Name2-(3-bromophenyl)-2-hydroxy-N-[5-[4-[6-[(2-phenylacetyl)amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide
SMILESO=C(Cc1ccccc1)Nc1ccc(CCCCc2nnc(NC(=O)C(O)c3cccc(Br)c3)s2)nn1
InChIInChI=1S/C26H25BrN6O3S/c27-19-10-6-9-18(16-19)24(35)25(36)29-26-33-32-23(37-26)12-5-4-11-20-13-14-21(31-30-20)28-22(34)15-17-7-2-1-3-8-17/h1-3,6-10,13-14,16,24,35H,4-5,11-12,15H2,(H,28,31,34)(H,29,33,36)
InChIKeyGPLVPVRTHNCRAS-UHFFFAOYSA-N
XLogP4.51
TPSA129.99 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.50
LogP ≤ 54.51
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 2-(3-bromophenyl)-2-hydroxy-N-[5-[4-[6-[(2-phenylacetyl)amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide?
The IUPAC name of 2-(3-bromophenyl)-2-hydroxy-N-[5-[4-[6-[(2-phenylacetyl)amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide (CID 74982652) is 2-(3-bromophenyl)-2-hydroxy-N-[5-[4-[6-[(2-phenylacetyl)amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide.
What is the SMILES notation for 2-(3-bromophenyl)-2-hydroxy-N-[5-[4-[6-[(2-phenylacetyl)amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide?
The canonical SMILES for 2-(3-bromophenyl)-2-hydroxy-N-[5-[4-[6-[(2-phenylacetyl)amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide is O=C(Cc1ccccc1)Nc1ccc(CCCCc2nnc(NC(=O)C(O)c3cccc(Br)c3)s2)nn1.
What is the InChIKey of 2-(3-bromophenyl)-2-hydroxy-N-[5-[4-[6-[(2-phenylacetyl)amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide?
The InChIKey is GPLVPVRTHNCRAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25BrN6O3S/c27-19-10-6-9-18(16-19)24(35)25(36)29-26-33-32-23(37-26)12-5-4-11-20-13-14-21(31-30-20)28-22(34)15-17-7-2-1-3-8-17/h1-3,6-10,13-14,16,24,35H,4-5,11-12,15H2,(H,28,31,34)(H,29,33,36).
What are the key properties of 2-(3-bromophenyl)-2-hydroxy-N-[5-[4-[6-[(2-phenylacetyl)amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide?
2-(3-bromophenyl)-2-hydroxy-N-[5-[4-[6-[(2-phenylacetyl)amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide has a molecular weight of 581.50 g/mol, XLogP of 4.51, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenyl)-2-hydroxy-N-[5-[4-[6-[(2-phenylacetyl)amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide is sourced from PubChem (CID 74982652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).