N-[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]-N'-hydroxyoctanediamide

C16H19BrN4O3S — CID 118716300

IUPACN-[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]-N'-hydroxyoctanediamide
SMILESO=C(CCCCCCC(=O)Nc1nnc(-c2cccc(Br)c2)s1)NO
InChIInChI=1S/C16H19BrN4O3S/c17-12-7-5-6-11(10-12)15-19-20-16(25-15)18-13(22)8-3-1-2-4-9-14(23)21-24/h5-7,10,24H,1-4,8-9H2,(H,21,23)(H,18,20,22)
InChIKeySEHHUTGDAAAUHY-UHFFFAOYSA-N
MW427.32 g/mol
LogP3.75
Rot. Bonds9

About N-[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]-N'-hydroxyoctanediamide

N-[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]-N'-hydroxyoctanediamide (PubChem CID 118716300) has the molecular formula C16H19BrN4O3S and a molecular weight of 427.32 g/mol. Its IUPAC name is N-[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]-N'-hydroxyoctanediamide.

Molecular Properties

Compound NameN-[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]-N'-hydroxyoctanediamide
PubChem CID118716300
Molecular FormulaC16H19BrN4O3S
Molecular Weight427.32 g/mol
Exact Mass426.04
IUPAC NameN-[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]-N'-hydroxyoctanediamide
SMILESO=C(CCCCCCC(=O)Nc1nnc(-c2cccc(Br)c2)s1)NO
InChIInChI=1S/C16H19BrN4O3S/c17-12-7-5-6-11(10-12)15-19-20-16(25-15)18-13(22)8-3-1-2-4-9-14(23)21-24/h5-7,10,24H,1-4,8-9H2,(H,21,23)(H,18,20,22)
InChIKeySEHHUTGDAAAUHY-UHFFFAOYSA-N
XLogP3.75
TPSA104.21 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.32
LogP ≤ 53.75
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]-N'-hydroxyoctanediamide?
The IUPAC name of N-[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]-N'-hydroxyoctanediamide (CID 118716300) is N-[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]-N'-hydroxyoctanediamide.
What is the SMILES notation for N-[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]-N'-hydroxyoctanediamide?
The canonical SMILES for N-[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]-N'-hydroxyoctanediamide is O=C(CCCCCCC(=O)Nc1nnc(-c2cccc(Br)c2)s1)NO.
What is the InChIKey of N-[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]-N'-hydroxyoctanediamide?
The InChIKey is SEHHUTGDAAAUHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrN4O3S/c17-12-7-5-6-11(10-12)15-19-20-16(25-15)18-13(22)8-3-1-2-4-9-14(23)21-24/h5-7,10,24H,1-4,8-9H2,(H,21,23)(H,18,20,22).
What are the key properties of N-[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]-N'-hydroxyoctanediamide?
N-[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]-N'-hydroxyoctanediamide has a molecular weight of 427.32 g/mol, XLogP of 3.75, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]-N'-hydroxyoctanediamide is sourced from PubChem (CID 118716300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).