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

C21H22N4O3S — CID 118716288

IUPACN'-hydroxy-N-[5-(4-phenylphenyl)-1,3,4-thiadiazol-2-yl]heptanediamide
SMILESO=C(CCCCCC(=O)Nc1nnc(-c2ccc(-c3ccccc3)cc2)s1)NO
InChIInChI=1S/C21H22N4O3S/c26-18(9-5-2-6-10-19(27)25-28)22-21-24-23-20(29-21)17-13-11-16(12-14-17)15-7-3-1-4-8-15/h1,3-4,7-8,11-14,28H,2,5-6,9-10H2,(H,25,27)(H,22,24,26)
InChIKeyJOBPOWRSBCSUSW-UHFFFAOYSA-N
MW410.50 g/mol
LogP4.27
Rot. Bonds9

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

N'-hydroxy-N-[5-(4-phenylphenyl)-1,3,4-thiadiazol-2-yl]heptanediamide (PubChem CID 118716288) has the molecular formula C21H22N4O3S and a molecular weight of 410.50 g/mol. Its IUPAC name is N'-hydroxy-N-[5-(4-phenylphenyl)-1,3,4-thiadiazol-2-yl]heptanediamide.

Molecular Properties

Compound NameN'-hydroxy-N-[5-(4-phenylphenyl)-1,3,4-thiadiazol-2-yl]heptanediamide
PubChem CID118716288
Molecular FormulaC21H22N4O3S
Molecular Weight410.50 g/mol
Exact Mass410.14
IUPAC NameN'-hydroxy-N-[5-(4-phenylphenyl)-1,3,4-thiadiazol-2-yl]heptanediamide
SMILESO=C(CCCCCC(=O)Nc1nnc(-c2ccc(-c3ccccc3)cc2)s1)NO
InChIInChI=1S/C21H22N4O3S/c26-18(9-5-2-6-10-19(27)25-28)22-21-24-23-20(29-21)17-13-11-16(12-14-17)15-7-3-1-4-8-15/h1,3-4,7-8,11-14,28H,2,5-6,9-10H2,(H,25,27)(H,22,24,26)
InChIKeyJOBPOWRSBCSUSW-UHFFFAOYSA-N
XLogP4.27
TPSA104.21 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 54.27
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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Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-N-[5-(4-phenylphenyl)-1,3,4-thiadiazol-2-yl]heptanediamide?
The IUPAC name of N'-hydroxy-N-[5-(4-phenylphenyl)-1,3,4-thiadiazol-2-yl]heptanediamide (CID 118716288) is N'-hydroxy-N-[5-(4-phenylphenyl)-1,3,4-thiadiazol-2-yl]heptanediamide.
What is the SMILES notation for N'-hydroxy-N-[5-(4-phenylphenyl)-1,3,4-thiadiazol-2-yl]heptanediamide?
The canonical SMILES for N'-hydroxy-N-[5-(4-phenylphenyl)-1,3,4-thiadiazol-2-yl]heptanediamide is O=C(CCCCCC(=O)Nc1nnc(-c2ccc(-c3ccccc3)cc2)s1)NO.
What is the InChIKey of N'-hydroxy-N-[5-(4-phenylphenyl)-1,3,4-thiadiazol-2-yl]heptanediamide?
The InChIKey is JOBPOWRSBCSUSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3S/c26-18(9-5-2-6-10-19(27)25-28)22-21-24-23-20(29-21)17-13-11-16(12-14-17)15-7-3-1-4-8-15/h1,3-4,7-8,11-14,28H,2,5-6,9-10H2,(H,25,27)(H,22,24,26).
What are the key properties of N'-hydroxy-N-[5-(4-phenylphenyl)-1,3,4-thiadiazol-2-yl]heptanediamide?
N'-hydroxy-N-[5-(4-phenylphenyl)-1,3,4-thiadiazol-2-yl]heptanediamide has a molecular weight of 410.50 g/mol, XLogP of 4.27, 9 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-phenylphenyl)-1,3,4-thiadiazol-2-yl]heptanediamide is sourced from PubChem (CID 118716288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).