6-[5-(7-phenylheptanoyl)-1,3,4-thiadiazol-2-yl]pyridine-2-carboxylic acid

C21H21N3O3S — CID 24951318

IUPAC6-[5-(7-phenylheptanoyl)-1,3,4-thiadiazol-2-yl]pyridine-2-carboxylic acid
SMILESO=C(O)c1cccc(-c2nnc(C(=O)CCCCCCc3ccccc3)s2)n1
InChIInChI=1S/C21H21N3O3S/c25-18(14-7-2-1-4-9-15-10-5-3-6-11-15)20-24-23-19(28-20)16-12-8-13-17(22-16)21(26)27/h3,5-6,8,10-13H,1-2,4,7,9,14H2,(H,26,27)
InChIKeyXAIQJURMPNPAKU-UHFFFAOYSA-N
MW395.48 g/mol
LogP4.67
Rot. Bonds10

About 6-[5-(7-phenylheptanoyl)-1,3,4-thiadiazol-2-yl]pyridine-2-carboxylic acid

6-[5-(7-phenylheptanoyl)-1,3,4-thiadiazol-2-yl]pyridine-2-carboxylic acid (PubChem CID 24951318) has the molecular formula C21H21N3O3S and a molecular weight of 395.48 g/mol. Its IUPAC name is 6-[5-(7-phenylheptanoyl)-1,3,4-thiadiazol-2-yl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-[5-(7-phenylheptanoyl)-1,3,4-thiadiazol-2-yl]pyridine-2-carboxylic acid
PubChem CID24951318
Molecular FormulaC21H21N3O3S
Molecular Weight395.48 g/mol
Exact Mass395.13
IUPAC Name6-[5-(7-phenylheptanoyl)-1,3,4-thiadiazol-2-yl]pyridine-2-carboxylic acid
SMILESO=C(O)c1cccc(-c2nnc(C(=O)CCCCCCc3ccccc3)s2)n1
InChIInChI=1S/C21H21N3O3S/c25-18(14-7-2-1-4-9-15-10-5-3-6-11-15)20-24-23-19(28-20)16-12-8-13-17(22-16)21(26)27/h3,5-6,8,10-13H,1-2,4,7,9,14H2,(H,26,27)
InChIKeyXAIQJURMPNPAKU-UHFFFAOYSA-N
XLogP4.67
TPSA93.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[5-(7-phenylheptanoyl)-1,3,4-thiadiazol-2-yl]pyridine-2-carboxylic acid?
The IUPAC name of 6-[5-(7-phenylheptanoyl)-1,3,4-thiadiazol-2-yl]pyridine-2-carboxylic acid (CID 24951318) is 6-[5-(7-phenylheptanoyl)-1,3,4-thiadiazol-2-yl]pyridine-2-carboxylic acid.
What is the SMILES notation for 6-[5-(7-phenylheptanoyl)-1,3,4-thiadiazol-2-yl]pyridine-2-carboxylic acid?
The canonical SMILES for 6-[5-(7-phenylheptanoyl)-1,3,4-thiadiazol-2-yl]pyridine-2-carboxylic acid is O=C(O)c1cccc(-c2nnc(C(=O)CCCCCCc3ccccc3)s2)n1.
What is the InChIKey of 6-[5-(7-phenylheptanoyl)-1,3,4-thiadiazol-2-yl]pyridine-2-carboxylic acid?
The InChIKey is XAIQJURMPNPAKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3S/c25-18(14-7-2-1-4-9-15-10-5-3-6-11-15)20-24-23-19(28-20)16-12-8-13-17(22-16)21(26)27/h3,5-6,8,10-13H,1-2,4,7,9,14H2,(H,26,27).
What are the key properties of 6-[5-(7-phenylheptanoyl)-1,3,4-thiadiazol-2-yl]pyridine-2-carboxylic acid?
6-[5-(7-phenylheptanoyl)-1,3,4-thiadiazol-2-yl]pyridine-2-carboxylic acid has a molecular weight of 395.48 g/mol, XLogP of 4.67, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-(7-phenylheptanoyl)-1,3,4-thiadiazol-2-yl]pyridine-2-carboxylic acid is sourced from PubChem (CID 24951318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).