2-[(2-chloro-4-pyridinyl)methylsulfanyl]-N-(3,5-dimethylphenyl)pyridine-3-carboxamide

C20H18ClN3OS — CID 10068558

IUPAC2-[(2-chloro-4-pyridinyl)methylsulfanyl]-N-(3,5-dimethylphenyl)pyridine-3-carboxamide
SMILESCc1cc(C)cc(NC(=O)c2cccnc2SCc2ccnc(Cl)c2)c1
InChIInChI=1S/C20H18ClN3OS/c1-13-8-14(2)10-16(9-13)24-19(25)17-4-3-6-23-20(17)26-12-15-5-7-22-18(21)11-15/h3-11H,12H2,1-2H3,(H,24,25)
InChIKeyJQHCGBDDXHRNIN-UHFFFAOYSA-N
MW383.90 g/mol
LogP5.29
Rot. Bonds5

About 2-[(2-chloro-4-pyridinyl)methylsulfanyl]-N-(3,5-dimethylphenyl)pyridine-3-carboxamide

2-[(2-chloro-4-pyridinyl)methylsulfanyl]-N-(3,5-dimethylphenyl)pyridine-3-carboxamide (PubChem CID 10068558) has the molecular formula C20H18ClN3OS and a molecular weight of 383.90 g/mol. Its IUPAC name is 2-[(2-chloro-4-pyridinyl)methylsulfanyl]-N-(3,5-dimethylphenyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name2-[(2-chloro-4-pyridinyl)methylsulfanyl]-N-(3,5-dimethylphenyl)pyridine-3-carboxamide
PubChem CID10068558
Molecular FormulaC20H18ClN3OS
Molecular Weight383.90 g/mol
Exact Mass383.09
IUPAC Name2-[(2-chloro-4-pyridinyl)methylsulfanyl]-N-(3,5-dimethylphenyl)pyridine-3-carboxamide
SMILESCc1cc(C)cc(NC(=O)c2cccnc2SCc2ccnc(Cl)c2)c1
InChIInChI=1S/C20H18ClN3OS/c1-13-8-14(2)10-16(9-13)24-19(25)17-4-3-6-23-20(17)26-12-15-5-7-22-18(21)11-15/h3-11H,12H2,1-2H3,(H,24,25)
InChIKeyJQHCGBDDXHRNIN-UHFFFAOYSA-N
XLogP5.29
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.90
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[(2-chloro-4-pyridinyl)methylsulfanyl]-N-(3,5-dimethylphenyl)pyridine-3-carboxamide?
The IUPAC name of 2-[(2-chloro-4-pyridinyl)methylsulfanyl]-N-(3,5-dimethylphenyl)pyridine-3-carboxamide (CID 10068558) is 2-[(2-chloro-4-pyridinyl)methylsulfanyl]-N-(3,5-dimethylphenyl)pyridine-3-carboxamide.
What is the SMILES notation for 2-[(2-chloro-4-pyridinyl)methylsulfanyl]-N-(3,5-dimethylphenyl)pyridine-3-carboxamide?
The canonical SMILES for 2-[(2-chloro-4-pyridinyl)methylsulfanyl]-N-(3,5-dimethylphenyl)pyridine-3-carboxamide is Cc1cc(C)cc(NC(=O)c2cccnc2SCc2ccnc(Cl)c2)c1.
What is the InChIKey of 2-[(2-chloro-4-pyridinyl)methylsulfanyl]-N-(3,5-dimethylphenyl)pyridine-3-carboxamide?
The InChIKey is JQHCGBDDXHRNIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN3OS/c1-13-8-14(2)10-16(9-13)24-19(25)17-4-3-6-23-20(17)26-12-15-5-7-22-18(21)11-15/h3-11H,12H2,1-2H3,(H,24,25).
What are the key properties of 2-[(2-chloro-4-pyridinyl)methylsulfanyl]-N-(3,5-dimethylphenyl)pyridine-3-carboxamide?
2-[(2-chloro-4-pyridinyl)methylsulfanyl]-N-(3,5-dimethylphenyl)pyridine-3-carboxamide has a molecular weight of 383.90 g/mol, XLogP of 5.29, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-4-pyridinyl)methylsulfanyl]-N-(3,5-dimethylphenyl)pyridine-3-carboxamide is sourced from PubChem (CID 10068558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).