N-(5-benzyl-1,3,4-thiadiazol-2-yl)-N'-hydroxyoctanediamide

C17H22N4O3S — CID 56944887

IUPACN-(5-benzyl-1,3,4-thiadiazol-2-yl)-N'-hydroxyoctanediamide
SMILESO=C(CCCCCCC(=O)Nc1nnc(Cc2ccccc2)s1)NO
InChIInChI=1S/C17H22N4O3S/c22-14(10-6-1-2-7-11-15(23)21-24)18-17-20-19-16(25-17)12-13-8-4-3-5-9-13/h3-5,8-9,24H,1-2,6-7,10-12H2,(H,21,23)(H,18,20,22)
InChIKeyMXKDIQWHVQRDKO-UHFFFAOYSA-N
MW362.46 g/mol
LogP2.91
Rot. Bonds10

About N-(5-benzyl-1,3,4-thiadiazol-2-yl)-N'-hydroxyoctanediamide

N-(5-benzyl-1,3,4-thiadiazol-2-yl)-N'-hydroxyoctanediamide (PubChem CID 56944887) has the molecular formula C17H22N4O3S and a molecular weight of 362.46 g/mol. Its IUPAC name is N-(5-benzyl-1,3,4-thiadiazol-2-yl)-N'-hydroxyoctanediamide.

Molecular Properties

Compound NameN-(5-benzyl-1,3,4-thiadiazol-2-yl)-N'-hydroxyoctanediamide
PubChem CID56944887
Molecular FormulaC17H22N4O3S
Molecular Weight362.46 g/mol
Exact Mass362.14
IUPAC NameN-(5-benzyl-1,3,4-thiadiazol-2-yl)-N'-hydroxyoctanediamide
SMILESO=C(CCCCCCC(=O)Nc1nnc(Cc2ccccc2)s1)NO
InChIInChI=1S/C17H22N4O3S/c22-14(10-6-1-2-7-11-15(23)21-24)18-17-20-19-16(25-17)12-13-8-4-3-5-9-13/h3-5,8-9,24H,1-2,6-7,10-12H2,(H,21,23)(H,18,20,22)
InChIKeyMXKDIQWHVQRDKO-UHFFFAOYSA-N
XLogP2.91
TPSA104.21 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.46
LogP ≤ 52.91
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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Related Compounds

N'-hydroxy-N-[5-(2-phenylethyl)-1,3,4-thiadiazol-2-yl]hexanediamide
CID 56944798
4-amino-N-(5-benzyl-1,3,4-thiadiazol-2-yl)butanamide
CID 39182812
N-(5-benzyl-1,3,4-thiadiazol-2-yl)-2-phenylacetamide;ethane
CID 123768495
N-(5-benzyl-1,3,4-thiadiazol-2-yl)propanamide
CID 794578
N-(5-benzyl-1,3,4-thiadiazol-2-yl)-4-(4-ethoxyphenoxy)butanamide
CID 7943879
N-(5-benzyl-1,3,4-thiadiazol-2-yl)-3-(4-ethylphenyl)propanamide
CID 18272399
7-amino-N-[5-[(3-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]heptanamide;hydrochloride
CID 119807008
2-phenyl-N-[5-[5-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]pentyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 74982401
N-(5-benzyl-1,3,4-thiadiazol-2-yl)-4-(4-oxo-3H-quinazolin-2-yl)butanamide
CID 135886968
N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-N'-hydroxyoctanediamide
CID 142729811
N-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]pentanamide
CID 3120553
N-(5-benzyl-1,3,4-thiadiazol-2-yl)-2-ethoxyacetamide;hydrochloride
CID 163328991

Frequently Asked Questions

What is the IUPAC name of N-(5-benzyl-1,3,4-thiadiazol-2-yl)-N'-hydroxyoctanediamide?
The IUPAC name of N-(5-benzyl-1,3,4-thiadiazol-2-yl)-N'-hydroxyoctanediamide (CID 56944887) is N-(5-benzyl-1,3,4-thiadiazol-2-yl)-N'-hydroxyoctanediamide.
What is the SMILES notation for N-(5-benzyl-1,3,4-thiadiazol-2-yl)-N'-hydroxyoctanediamide?
The canonical SMILES for N-(5-benzyl-1,3,4-thiadiazol-2-yl)-N'-hydroxyoctanediamide is O=C(CCCCCCC(=O)Nc1nnc(Cc2ccccc2)s1)NO.
What is the InChIKey of N-(5-benzyl-1,3,4-thiadiazol-2-yl)-N'-hydroxyoctanediamide?
The InChIKey is MXKDIQWHVQRDKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O3S/c22-14(10-6-1-2-7-11-15(23)21-24)18-17-20-19-16(25-17)12-13-8-4-3-5-9-13/h3-5,8-9,24H,1-2,6-7,10-12H2,(H,21,23)(H,18,20,22).
What are the key properties of N-(5-benzyl-1,3,4-thiadiazol-2-yl)-N'-hydroxyoctanediamide?
N-(5-benzyl-1,3,4-thiadiazol-2-yl)-N'-hydroxyoctanediamide has a molecular weight of 362.46 g/mol, XLogP of 2.91, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-benzyl-1,3,4-thiadiazol-2-yl)-N'-hydroxyoctanediamide is sourced from PubChem (CID 56944887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).