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

C16H20N4O3S — CID 118716287

IUPACN'-hydroxy-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]heptanediamide
SMILESCc1ccc(-c2nnc(NC(=O)CCCCCC(=O)NO)s2)cc1
InChIInChI=1S/C16H20N4O3S/c1-11-7-9-12(10-8-11)15-18-19-16(24-15)17-13(21)5-3-2-4-6-14(22)20-23/h7-10,23H,2-6H2,1H3,(H,20,22)(H,17,19,21)
InChIKeyKWJPHABPXROKDX-UHFFFAOYSA-N
MW348.43 g/mol
LogP2.91
Rot. Bonds8

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

N'-hydroxy-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]heptanediamide (PubChem CID 118716287) has the molecular formula C16H20N4O3S and a molecular weight of 348.43 g/mol. Its IUPAC name is N'-hydroxy-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]heptanediamide.

Molecular Properties

Compound NameN'-hydroxy-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]heptanediamide
PubChem CID118716287
Molecular FormulaC16H20N4O3S
Molecular Weight348.43 g/mol
Exact Mass348.13
IUPAC NameN'-hydroxy-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]heptanediamide
SMILESCc1ccc(-c2nnc(NC(=O)CCCCCC(=O)NO)s2)cc1
InChIInChI=1S/C16H20N4O3S/c1-11-7-9-12(10-8-11)15-18-19-16(24-15)17-13(21)5-3-2-4-6-14(22)20-23/h7-10,23H,2-6H2,1H3,(H,20,22)(H,17,19,21)
InChIKeyKWJPHABPXROKDX-UHFFFAOYSA-N
XLogP2.91
TPSA104.21 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.43
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-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)-3-phenylpropanamide
CID 975548
N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide
CID 3120394
N-[5-(4-Methylphenyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 569511
3-Methyl-but-2-enoic acid (5-phenyl-[1,3,4]thiadiazol-2-yl)-amide
CID 1451458
N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-N'-hydroxyheptanediamide
CID 118716289
N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-N'-hydroxyheptanediamide
CID 118716290
N-[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]-N'-hydroxyheptanediamide
CID 118716291
N-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]-N'-hydroxyheptanediamide
CID 118716292
N'-hydroxy-N-[5-(4-iodophenyl)-1,3,4-thiadiazol-2-yl]heptanediamide
CID 118716294
N'-hydroxy-N-[5-(4-methylsulfonylphenyl)-1,3,4-thiadiazol-2-yl]heptanediamide
CID 118716295
N'-hydroxy-N-[5-(4-nitrophenyl)-1,3,4-thiadiazol-2-yl]heptanediamide
CID 118716296
N-[5-(2-bromophenyl)-1,3,4-thiadiazol-2-yl]-N'-hydroxyoctanediamide
CID 118716301

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]heptanediamide?
The IUPAC name of N'-hydroxy-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]heptanediamide (CID 118716287) is N'-hydroxy-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]heptanediamide.
What is the SMILES notation for N'-hydroxy-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]heptanediamide?
The canonical SMILES for N'-hydroxy-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]heptanediamide is Cc1ccc(-c2nnc(NC(=O)CCCCCC(=O)NO)s2)cc1.
What is the InChIKey of N'-hydroxy-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]heptanediamide?
The InChIKey is KWJPHABPXROKDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O3S/c1-11-7-9-12(10-8-11)15-18-19-16(24-15)17-13(21)5-3-2-4-6-14(22)20-23/h7-10,23H,2-6H2,1H3,(H,20,22)(H,17,19,21).
What are the key properties of N'-hydroxy-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]heptanediamide?
N'-hydroxy-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]heptanediamide has a molecular weight of 348.43 g/mol, XLogP of 2.91, 8 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-methylphenyl)-1,3,4-thiadiazol-2-yl]heptanediamide is sourced from PubChem (CID 118716287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).