N'-hydroxy-N-[5-(4-iodophenyl)-1,3,4-thiadiazol-2-yl]octanediamide

C16H19IN4O3S — CID 118716302

IUPACN'-hydroxy-N-[5-(4-iodophenyl)-1,3,4-thiadiazol-2-yl]octanediamide
SMILESO=C(CCCCCCC(=O)Nc1nnc(-c2ccc(I)cc2)s1)NO
InChIInChI=1S/C16H19IN4O3S/c17-12-9-7-11(8-10-12)15-19-20-16(25-15)18-13(22)5-3-1-2-4-6-14(23)21-24/h7-10,24H,1-6H2,(H,21,23)(H,18,20,22)
InChIKeyAZGNGEBEAMIGQM-UHFFFAOYSA-N
MW474.32 g/mol
LogP3.59
Rot. Bonds9

About N'-hydroxy-N-[5-(4-iodophenyl)-1,3,4-thiadiazol-2-yl]octanediamide

N'-hydroxy-N-[5-(4-iodophenyl)-1,3,4-thiadiazol-2-yl]octanediamide (PubChem CID 118716302) has the molecular formula C16H19IN4O3S and a molecular weight of 474.32 g/mol. Its IUPAC name is N'-hydroxy-N-[5-(4-iodophenyl)-1,3,4-thiadiazol-2-yl]octanediamide.

Molecular Properties

Compound NameN'-hydroxy-N-[5-(4-iodophenyl)-1,3,4-thiadiazol-2-yl]octanediamide
PubChem CID118716302
Molecular FormulaC16H19IN4O3S
Molecular Weight474.32 g/mol
Exact Mass474.02
IUPAC NameN'-hydroxy-N-[5-(4-iodophenyl)-1,3,4-thiadiazol-2-yl]octanediamide
SMILESO=C(CCCCCCC(=O)Nc1nnc(-c2ccc(I)cc2)s1)NO
InChIInChI=1S/C16H19IN4O3S/c17-12-9-7-11(8-10-12)15-19-20-16(25-15)18-13(22)5-3-1-2-4-6-14(23)21-24/h7-10,24H,1-6H2,(H,21,23)(H,18,20,22)
InChIKeyAZGNGEBEAMIGQM-UHFFFAOYSA-N
XLogP3.59
TPSA104.21 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.32
LogP ≤ 53.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-N-[5-(4-iodophenyl)-1,3,4-thiadiazol-2-yl]octanediamide?
The IUPAC name of N'-hydroxy-N-[5-(4-iodophenyl)-1,3,4-thiadiazol-2-yl]octanediamide (CID 118716302) is N'-hydroxy-N-[5-(4-iodophenyl)-1,3,4-thiadiazol-2-yl]octanediamide.
What is the SMILES notation for N'-hydroxy-N-[5-(4-iodophenyl)-1,3,4-thiadiazol-2-yl]octanediamide?
The canonical SMILES for N'-hydroxy-N-[5-(4-iodophenyl)-1,3,4-thiadiazol-2-yl]octanediamide is O=C(CCCCCCC(=O)Nc1nnc(-c2ccc(I)cc2)s1)NO.
What is the InChIKey of N'-hydroxy-N-[5-(4-iodophenyl)-1,3,4-thiadiazol-2-yl]octanediamide?
The InChIKey is AZGNGEBEAMIGQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19IN4O3S/c17-12-9-7-11(8-10-12)15-19-20-16(25-15)18-13(22)5-3-1-2-4-6-14(23)21-24/h7-10,24H,1-6H2,(H,21,23)(H,18,20,22).
What are the key properties of N'-hydroxy-N-[5-(4-iodophenyl)-1,3,4-thiadiazol-2-yl]octanediamide?
N'-hydroxy-N-[5-(4-iodophenyl)-1,3,4-thiadiazol-2-yl]octanediamide has a molecular weight of 474.32 g/mol, XLogP of 3.59, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-N-[5-(4-iodophenyl)-1,3,4-thiadiazol-2-yl]octanediamide is sourced from PubChem (CID 118716302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).