2,5-dichloro-N-[5-(2,4-dimethylphenyl)-1,3,4-thiadiazol-2-yl]pyridine-4-carboxamide

C16H12Cl2N4OS — CID 99626923

IUPAC2,5-dichloro-N-[5-(2,4-dimethylphenyl)-1,3,4-thiadiazol-2-yl]pyridine-4-carboxamide
SMILESCc1ccc(-c2nnc(NC(=O)c3cc(Cl)ncc3Cl)s2)c(C)c1
InChIInChI=1S/C16H12Cl2N4OS/c1-8-3-4-10(9(2)5-8)15-21-22-16(24-15)20-14(23)11-6-13(18)19-7-12(11)17/h3-7H,1-2H3,(H,20,22,23)
InChIKeyIKGPLVPAHQIQFE-UHFFFAOYSA-N
MW379.27 g/mol
LogP4.78
Rot. Bonds3

About 2,5-dichloro-N-[5-(2,4-dimethylphenyl)-1,3,4-thiadiazol-2-yl]pyridine-4-carboxamide

2,5-dichloro-N-[5-(2,4-dimethylphenyl)-1,3,4-thiadiazol-2-yl]pyridine-4-carboxamide (PubChem CID 99626923) has the molecular formula C16H12Cl2N4OS and a molecular weight of 379.27 g/mol. Its IUPAC name is 2,5-dichloro-N-[5-(2,4-dimethylphenyl)-1,3,4-thiadiazol-2-yl]pyridine-4-carboxamide.

Molecular Properties

Compound Name2,5-dichloro-N-[5-(2,4-dimethylphenyl)-1,3,4-thiadiazol-2-yl]pyridine-4-carboxamide
PubChem CID99626923
Molecular FormulaC16H12Cl2N4OS
Molecular Weight379.27 g/mol
Exact Mass378.01
IUPAC Name2,5-dichloro-N-[5-(2,4-dimethylphenyl)-1,3,4-thiadiazol-2-yl]pyridine-4-carboxamide
SMILESCc1ccc(-c2nnc(NC(=O)c3cc(Cl)ncc3Cl)s2)c(C)c1
InChIInChI=1S/C16H12Cl2N4OS/c1-8-3-4-10(9(2)5-8)15-21-22-16(24-15)20-14(23)11-6-13(18)19-7-12(11)17/h3-7H,1-2H3,(H,20,22,23)
InChIKeyIKGPLVPAHQIQFE-UHFFFAOYSA-N
XLogP4.78
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.27
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,5-dichloro-N-[5-(2,4-dimethylphenyl)-1,3,4-thiadiazol-2-yl]pyridine-4-carboxamide?
The IUPAC name of 2,5-dichloro-N-[5-(2,4-dimethylphenyl)-1,3,4-thiadiazol-2-yl]pyridine-4-carboxamide (CID 99626923) is 2,5-dichloro-N-[5-(2,4-dimethylphenyl)-1,3,4-thiadiazol-2-yl]pyridine-4-carboxamide.
What is the SMILES notation for 2,5-dichloro-N-[5-(2,4-dimethylphenyl)-1,3,4-thiadiazol-2-yl]pyridine-4-carboxamide?
The canonical SMILES for 2,5-dichloro-N-[5-(2,4-dimethylphenyl)-1,3,4-thiadiazol-2-yl]pyridine-4-carboxamide is Cc1ccc(-c2nnc(NC(=O)c3cc(Cl)ncc3Cl)s2)c(C)c1.
What is the InChIKey of 2,5-dichloro-N-[5-(2,4-dimethylphenyl)-1,3,4-thiadiazol-2-yl]pyridine-4-carboxamide?
The InChIKey is IKGPLVPAHQIQFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Cl2N4OS/c1-8-3-4-10(9(2)5-8)15-21-22-16(24-15)20-14(23)11-6-13(18)19-7-12(11)17/h3-7H,1-2H3,(H,20,22,23).
What are the key properties of 2,5-dichloro-N-[5-(2,4-dimethylphenyl)-1,3,4-thiadiazol-2-yl]pyridine-4-carboxamide?
2,5-dichloro-N-[5-(2,4-dimethylphenyl)-1,3,4-thiadiazol-2-yl]pyridine-4-carboxamide has a molecular weight of 379.27 g/mol, XLogP of 4.78, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dichloro-N-[5-(2,4-dimethylphenyl)-1,3,4-thiadiazol-2-yl]pyridine-4-carboxamide is sourced from PubChem (CID 99626923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).