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

C16H20N4O5S2 — CID 118716295

IUPACN'-hydroxy-N-[5-(4-methylsulfonylphenyl)-1,3,4-thiadiazol-2-yl]heptanediamide
SMILESCS(=O)(=O)c1ccc(-c2nnc(NC(=O)CCCCCC(=O)NO)s2)cc1
InChIInChI=1S/C16H20N4O5S2/c1-27(24,25)12-9-7-11(8-10-12)15-18-19-16(26-15)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)
InChIKeyUGMGJYAYVYWMCY-UHFFFAOYSA-N
MW412.49 g/mol
LogP2.00
Rot. Bonds9

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

N'-hydroxy-N-[5-(4-methylsulfonylphenyl)-1,3,4-thiadiazol-2-yl]heptanediamide (PubChem CID 118716295) has the molecular formula C16H20N4O5S2 and a molecular weight of 412.49 g/mol. Its IUPAC name is N'-hydroxy-N-[5-(4-methylsulfonylphenyl)-1,3,4-thiadiazol-2-yl]heptanediamide.

Molecular Properties

Compound NameN'-hydroxy-N-[5-(4-methylsulfonylphenyl)-1,3,4-thiadiazol-2-yl]heptanediamide
PubChem CID118716295
Molecular FormulaC16H20N4O5S2
Molecular Weight412.49 g/mol
Exact Mass412.09
IUPAC NameN'-hydroxy-N-[5-(4-methylsulfonylphenyl)-1,3,4-thiadiazol-2-yl]heptanediamide
SMILESCS(=O)(=O)c1ccc(-c2nnc(NC(=O)CCCCCC(=O)NO)s2)cc1
InChIInChI=1S/C16H20N4O5S2/c1-27(24,25)12-9-7-11(8-10-12)15-18-19-16(26-15)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)
InChIKeyUGMGJYAYVYWMCY-UHFFFAOYSA-N
XLogP2.00
TPSA138.35 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 52.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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'-hydroxy-N-[5-(4-methylsulfonylphenyl)-1,3,4-thiadiazol-2-yl]heptanediamide?
The IUPAC name of N'-hydroxy-N-[5-(4-methylsulfonylphenyl)-1,3,4-thiadiazol-2-yl]heptanediamide (CID 118716295) is N'-hydroxy-N-[5-(4-methylsulfonylphenyl)-1,3,4-thiadiazol-2-yl]heptanediamide.
What is the SMILES notation for N'-hydroxy-N-[5-(4-methylsulfonylphenyl)-1,3,4-thiadiazol-2-yl]heptanediamide?
The canonical SMILES for N'-hydroxy-N-[5-(4-methylsulfonylphenyl)-1,3,4-thiadiazol-2-yl]heptanediamide is CS(=O)(=O)c1ccc(-c2nnc(NC(=O)CCCCCC(=O)NO)s2)cc1.
What is the InChIKey of N'-hydroxy-N-[5-(4-methylsulfonylphenyl)-1,3,4-thiadiazol-2-yl]heptanediamide?
The InChIKey is UGMGJYAYVYWMCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O5S2/c1-27(24,25)12-9-7-11(8-10-12)15-18-19-16(26-15)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-methylsulfonylphenyl)-1,3,4-thiadiazol-2-yl]heptanediamide?
N'-hydroxy-N-[5-(4-methylsulfonylphenyl)-1,3,4-thiadiazol-2-yl]heptanediamide has a molecular weight of 412.49 g/mol, XLogP of 2.00, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-N-[5-(4-methylsulfonylphenyl)-1,3,4-thiadiazol-2-yl]heptanediamide is sourced from PubChem (CID 118716295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).