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

C16H17F3N4O3S — CID 118716297

IUPACN'-hydroxy-N-[5-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]heptanediamide
SMILESO=C(CCCCCC(=O)Nc1nnc(-c2ccc(C(F)(F)F)cc2)s1)NO
InChIInChI=1S/C16H17F3N4O3S/c17-16(18,19)11-8-6-10(7-9-11)14-21-22-15(27-14)20-12(24)4-2-1-3-5-13(25)23-26/h6-9,26H,1-5H2,(H,23,25)(H,20,22,24)
InChIKeyUTMJSAGZASMYOV-UHFFFAOYSA-N
MW402.40 g/mol
LogP3.62
Rot. Bonds8

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

N'-hydroxy-N-[5-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]heptanediamide (PubChem CID 118716297) has the molecular formula C16H17F3N4O3S and a molecular weight of 402.40 g/mol. Its IUPAC name is N'-hydroxy-N-[5-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]heptanediamide.

Molecular Properties

Compound NameN'-hydroxy-N-[5-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]heptanediamide
PubChem CID118716297
Molecular FormulaC16H17F3N4O3S
Molecular Weight402.40 g/mol
Exact Mass402.10
IUPAC NameN'-hydroxy-N-[5-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]heptanediamide
SMILESO=C(CCCCCC(=O)Nc1nnc(-c2ccc(C(F)(F)F)cc2)s1)NO
InChIInChI=1S/C16H17F3N4O3S/c17-16(18,19)11-8-6-10(7-9-11)14-21-22-15(27-14)20-12(24)4-2-1-3-5-13(25)23-26/h6-9,26H,1-5H2,(H,23,25)(H,20,22,24)
InChIKeyUTMJSAGZASMYOV-UHFFFAOYSA-N
XLogP3.62
TPSA104.21 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.40
LogP ≤ 53.62
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-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]heptanediamide
CID 118716287
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-[5-(2-bromophenyl)-1,3,4-thiadiazol-2-yl]-N'-hydroxyoctanediamide
CID 118716301
N'-hydroxy-N-[5-(4-methylsulfonylphenyl)-1,3,4-thiadiazol-2-yl]octanediamide
CID 118716303
N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-N'-hydroxyheptanediamide
CID 118716293
N-[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]-N'-hydroxyoctanediamide
CID 118716300
N'-hydroxy-N-(5-naphthalen-1-yl-1,3,4-thiadiazol-2-yl)heptanediamide
CID 118716305

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-N-[5-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]heptanediamide?
The IUPAC name of N'-hydroxy-N-[5-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]heptanediamide (CID 118716297) is N'-hydroxy-N-[5-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]heptanediamide.
What is the SMILES notation for N'-hydroxy-N-[5-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]heptanediamide?
The canonical SMILES for N'-hydroxy-N-[5-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]heptanediamide is O=C(CCCCCC(=O)Nc1nnc(-c2ccc(C(F)(F)F)cc2)s1)NO.
What is the InChIKey of N'-hydroxy-N-[5-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]heptanediamide?
The InChIKey is UTMJSAGZASMYOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3N4O3S/c17-16(18,19)11-8-6-10(7-9-11)14-21-22-15(27-14)20-12(24)4-2-1-3-5-13(25)23-26/h6-9,26H,1-5H2,(H,23,25)(H,20,22,24).
What are the key properties of N'-hydroxy-N-[5-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]heptanediamide?
N'-hydroxy-N-[5-[4-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]heptanediamide has a molecular weight of 402.40 g/mol, XLogP of 3.62, 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-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]heptanediamide is sourced from PubChem (CID 118716297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).