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

C22H24N4O3S — CID 118716299

IUPACN'-hydroxy-N-[5-(4-phenylphenyl)-1,3,4-thiadiazol-2-yl]octanediamide
SMILESO=C(CCCCCCC(=O)Nc1nnc(-c2ccc(-c3ccccc3)cc2)s1)NO
InChIInChI=1S/C22H24N4O3S/c27-19(10-6-1-2-7-11-20(28)26-29)23-22-25-24-21(30-22)18-14-12-17(13-15-18)16-8-4-3-5-9-16/h3-5,8-9,12-15,29H,1-2,6-7,10-11H2,(H,26,28)(H,23,25,27)
InChIKeyVVVSFXLZPNQUGT-UHFFFAOYSA-N
MW424.53 g/mol
LogP4.66
Rot. Bonds10

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

N'-hydroxy-N-[5-(4-phenylphenyl)-1,3,4-thiadiazol-2-yl]octanediamide (PubChem CID 118716299) has the molecular formula C22H24N4O3S and a molecular weight of 424.53 g/mol. Its IUPAC name is N'-hydroxy-N-[5-(4-phenylphenyl)-1,3,4-thiadiazol-2-yl]octanediamide.

Molecular Properties

Compound NameN'-hydroxy-N-[5-(4-phenylphenyl)-1,3,4-thiadiazol-2-yl]octanediamide
PubChem CID118716299
Molecular FormulaC22H24N4O3S
Molecular Weight424.53 g/mol
Exact Mass424.16
IUPAC NameN'-hydroxy-N-[5-(4-phenylphenyl)-1,3,4-thiadiazol-2-yl]octanediamide
SMILESO=C(CCCCCCC(=O)Nc1nnc(-c2ccc(-c3ccccc3)cc2)s1)NO
InChIInChI=1S/C22H24N4O3S/c27-19(10-6-1-2-7-11-20(28)26-29)23-22-25-24-21(30-22)18-14-12-17(13-15-18)16-8-4-3-5-9-16/h3-5,8-9,12-15,29H,1-2,6-7,10-11H2,(H,26,28)(H,23,25,27)
InChIKeyVVVSFXLZPNQUGT-UHFFFAOYSA-N
XLogP4.66
TPSA104.21 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.53
LogP ≤ 54.66
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]octanediamide?
The IUPAC name of N'-hydroxy-N-[5-(4-phenylphenyl)-1,3,4-thiadiazol-2-yl]octanediamide (CID 118716299) is N'-hydroxy-N-[5-(4-phenylphenyl)-1,3,4-thiadiazol-2-yl]octanediamide.
What is the SMILES notation for N'-hydroxy-N-[5-(4-phenylphenyl)-1,3,4-thiadiazol-2-yl]octanediamide?
The canonical SMILES for N'-hydroxy-N-[5-(4-phenylphenyl)-1,3,4-thiadiazol-2-yl]octanediamide is O=C(CCCCCCC(=O)Nc1nnc(-c2ccc(-c3ccccc3)cc2)s1)NO.
What is the InChIKey of N'-hydroxy-N-[5-(4-phenylphenyl)-1,3,4-thiadiazol-2-yl]octanediamide?
The InChIKey is VVVSFXLZPNQUGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O3S/c27-19(10-6-1-2-7-11-20(28)26-29)23-22-25-24-21(30-22)18-14-12-17(13-15-18)16-8-4-3-5-9-16/h3-5,8-9,12-15,29H,1-2,6-7,10-11H2,(H,26,28)(H,23,25,27).
What are the key properties of N'-hydroxy-N-[5-(4-phenylphenyl)-1,3,4-thiadiazol-2-yl]octanediamide?
N'-hydroxy-N-[5-(4-phenylphenyl)-1,3,4-thiadiazol-2-yl]octanediamide has a molecular weight of 424.53 g/mol, XLogP of 4.66, 10 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]octanediamide is sourced from PubChem (CID 118716299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).