5-(2-chloro-5-methoxy-4-pyridinyl)-2-cyano-N-(5-methoxy-1,3,4-thiadiazol-2-yl)pyridine-4-carboxamide

C16H11ClN6O3S — CID 166163500

IUPAC5-(2-chloro-5-methoxy-4-pyridinyl)-2-cyano-N-(5-methoxy-1,3,4-thiadiazol-2-yl)pyridine-4-carboxamide
SMILESCOc1nnc(NC(=O)c2cc(C#N)ncc2-c2cc(Cl)ncc2OC)s1
InChIInChI=1S/C16H11ClN6O3S/c1-25-12-7-20-13(17)4-9(12)11-6-19-8(5-18)3-10(11)14(24)21-15-22-23-16(26-2)27-15/h3-4,6-7H,1-2H3,(H,21,22,24)
InChIKeyHJYLVUVCRUAZNQ-UHFFFAOYSA-N
MW402.82 g/mol
LogP2.79
Rot. Bonds5

About 5-(2-chloro-5-methoxy-4-pyridinyl)-2-cyano-N-(5-methoxy-1,3,4-thiadiazol-2-yl)pyridine-4-carboxamide

5-(2-chloro-5-methoxy-4-pyridinyl)-2-cyano-N-(5-methoxy-1,3,4-thiadiazol-2-yl)pyridine-4-carboxamide (PubChem CID 166163500) has the molecular formula C16H11ClN6O3S and a molecular weight of 402.82 g/mol. Its IUPAC name is 5-(2-chloro-5-methoxy-4-pyridinyl)-2-cyano-N-(5-methoxy-1,3,4-thiadiazol-2-yl)pyridine-4-carboxamide.

Molecular Properties

Compound Name5-(2-chloro-5-methoxy-4-pyridinyl)-2-cyano-N-(5-methoxy-1,3,4-thiadiazol-2-yl)pyridine-4-carboxamide
PubChem CID166163500
Molecular FormulaC16H11ClN6O3S
Molecular Weight402.82 g/mol
Exact Mass402.03
IUPAC Name5-(2-chloro-5-methoxy-4-pyridinyl)-2-cyano-N-(5-methoxy-1,3,4-thiadiazol-2-yl)pyridine-4-carboxamide
SMILESCOc1nnc(NC(=O)c2cc(C#N)ncc2-c2cc(Cl)ncc2OC)s1
InChIInChI=1S/C16H11ClN6O3S/c1-25-12-7-20-13(17)4-9(12)11-6-19-8(5-18)3-10(11)14(24)21-15-22-23-16(26-2)27-15/h3-4,6-7H,1-2H3,(H,21,22,24)
InChIKeyHJYLVUVCRUAZNQ-UHFFFAOYSA-N
XLogP2.79
TPSA122.91 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.82
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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 5-(2-chloro-5-methoxy-4-pyridinyl)-2-cyano-N-(5-methoxy-1,3,4-thiadiazol-2-yl)pyridine-4-carboxamide?
The IUPAC name of 5-(2-chloro-5-methoxy-4-pyridinyl)-2-cyano-N-(5-methoxy-1,3,4-thiadiazol-2-yl)pyridine-4-carboxamide (CID 166163500) is 5-(2-chloro-5-methoxy-4-pyridinyl)-2-cyano-N-(5-methoxy-1,3,4-thiadiazol-2-yl)pyridine-4-carboxamide.
What is the SMILES notation for 5-(2-chloro-5-methoxy-4-pyridinyl)-2-cyano-N-(5-methoxy-1,3,4-thiadiazol-2-yl)pyridine-4-carboxamide?
The canonical SMILES for 5-(2-chloro-5-methoxy-4-pyridinyl)-2-cyano-N-(5-methoxy-1,3,4-thiadiazol-2-yl)pyridine-4-carboxamide is COc1nnc(NC(=O)c2cc(C#N)ncc2-c2cc(Cl)ncc2OC)s1.
What is the InChIKey of 5-(2-chloro-5-methoxy-4-pyridinyl)-2-cyano-N-(5-methoxy-1,3,4-thiadiazol-2-yl)pyridine-4-carboxamide?
The InChIKey is HJYLVUVCRUAZNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClN6O3S/c1-25-12-7-20-13(17)4-9(12)11-6-19-8(5-18)3-10(11)14(24)21-15-22-23-16(26-2)27-15/h3-4,6-7H,1-2H3,(H,21,22,24).
What are the key properties of 5-(2-chloro-5-methoxy-4-pyridinyl)-2-cyano-N-(5-methoxy-1,3,4-thiadiazol-2-yl)pyridine-4-carboxamide?
5-(2-chloro-5-methoxy-4-pyridinyl)-2-cyano-N-(5-methoxy-1,3,4-thiadiazol-2-yl)pyridine-4-carboxamide has a molecular weight of 402.82 g/mol, XLogP of 2.79, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chloro-5-methoxy-4-pyridinyl)-2-cyano-N-(5-methoxy-1,3,4-thiadiazol-2-yl)pyridine-4-carboxamide is sourced from PubChem (CID 166163500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).