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

C15H17BrN4O3S — CID 118716293

IUPACN-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-N'-hydroxyheptanediamide
SMILESO=C(CCCCCC(=O)Nc1nnc(-c2ccc(Br)cc2)s1)NO
InChIInChI=1S/C15H17BrN4O3S/c16-11-8-6-10(7-9-11)14-18-19-15(24-14)17-12(21)4-2-1-3-5-13(22)20-23/h6-9,23H,1-5H2,(H,20,22)(H,17,19,21)
InChIKeyUTSZPPPVQZFVKN-UHFFFAOYSA-N
MW413.30 g/mol
LogP3.36
Rot. Bonds8

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

N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-N'-hydroxyheptanediamide (PubChem CID 118716293) has the molecular formula C15H17BrN4O3S and a molecular weight of 413.30 g/mol. Its IUPAC name is N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-N'-hydroxyheptanediamide.

Molecular Properties

Compound NameN-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-N'-hydroxyheptanediamide
PubChem CID118716293
Molecular FormulaC15H17BrN4O3S
Molecular Weight413.30 g/mol
Exact Mass412.02
IUPAC NameN-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-N'-hydroxyheptanediamide
SMILESO=C(CCCCCC(=O)Nc1nnc(-c2ccc(Br)cc2)s1)NO
InChIInChI=1S/C15H17BrN4O3S/c16-11-8-6-10(7-9-11)14-18-19-15(24-14)17-12(21)4-2-1-3-5-13(22)20-23/h6-9,23H,1-5H2,(H,20,22)(H,17,19,21)
InChIKeyUTSZPPPVQZFVKN-UHFFFAOYSA-N
XLogP3.36
TPSA104.21 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.30
LogP ≤ 53.36
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

2-(4-bromophenyl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)acetamide
CID 887779
N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)propanamide
CID 4170820
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-[5-(2-bromophenyl)-1,3,4-thiadiazol-2-yl]-N'-hydroxyoctanediamide
CID 118716301
2-(4-bromophenyl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide
CID 971012
N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-3-methylbutanamide
CID 803252
N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-2-phenylacetamide
CID 1307564

Frequently Asked Questions

What is the IUPAC name of N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-N'-hydroxyheptanediamide?
The IUPAC name of N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-N'-hydroxyheptanediamide (CID 118716293) is N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-N'-hydroxyheptanediamide.
What is the SMILES notation for N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-N'-hydroxyheptanediamide?
The canonical SMILES for N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-N'-hydroxyheptanediamide is O=C(CCCCCC(=O)Nc1nnc(-c2ccc(Br)cc2)s1)NO.
What is the InChIKey of N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-N'-hydroxyheptanediamide?
The InChIKey is UTSZPPPVQZFVKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrN4O3S/c16-11-8-6-10(7-9-11)14-18-19-15(24-14)17-12(21)4-2-1-3-5-13(22)20-23/h6-9,23H,1-5H2,(H,20,22)(H,17,19,21).
What are the key properties of N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-N'-hydroxyheptanediamide?
N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-N'-hydroxyheptanediamide has a molecular weight of 413.30 g/mol, XLogP of 3.36, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-N'-hydroxyheptanediamide is sourced from PubChem (CID 118716293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).