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

C21H21N3O2S — CID 23093948

IUPACN-(3,5-dimethylphenyl)-2-[(2-methoxy-4-pyridinyl)methylsulfanyl]pyridine-3-carboxamide
SMILESCOc1cc(CSc2ncccc2C(=O)Nc2cc(C)cc(C)c2)ccn1
InChIInChI=1S/C21H21N3O2S/c1-14-9-15(2)11-17(10-14)24-20(25)18-5-4-7-23-21(18)27-13-16-6-8-22-19(12-16)26-3/h4-12H,13H2,1-3H3,(H,24,25)
InChIKeyBFVSFPZEGRNPTH-UHFFFAOYSA-N
MW379.49 g/mol
LogP4.65
Rot. Bonds6

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

N-(3,5-dimethylphenyl)-2-[(2-methoxy-4-pyridinyl)methylsulfanyl]pyridine-3-carboxamide (PubChem CID 23093948) has the molecular formula C21H21N3O2S and a molecular weight of 379.49 g/mol. Its IUPAC name is N-(3,5-dimethylphenyl)-2-[(2-methoxy-4-pyridinyl)methylsulfanyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-(3,5-dimethylphenyl)-2-[(2-methoxy-4-pyridinyl)methylsulfanyl]pyridine-3-carboxamide
PubChem CID23093948
Molecular FormulaC21H21N3O2S
Molecular Weight379.49 g/mol
Exact Mass379.14
IUPAC NameN-(3,5-dimethylphenyl)-2-[(2-methoxy-4-pyridinyl)methylsulfanyl]pyridine-3-carboxamide
SMILESCOc1cc(CSc2ncccc2C(=O)Nc2cc(C)cc(C)c2)ccn1
InChIInChI=1S/C21H21N3O2S/c1-14-9-15(2)11-17(10-14)24-20(25)18-5-4-7-23-21(18)27-13-16-6-8-22-19(12-16)26-3/h4-12H,13H2,1-3H3,(H,24,25)
InChIKeyBFVSFPZEGRNPTH-UHFFFAOYSA-N
XLogP4.65
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.49
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(3,5-dimethylphenyl)-2-[(2-methoxy-4-pyridinyl)methylsulfanyl]pyridine-3-carboxamide?
The IUPAC name of N-(3,5-dimethylphenyl)-2-[(2-methoxy-4-pyridinyl)methylsulfanyl]pyridine-3-carboxamide (CID 23093948) is N-(3,5-dimethylphenyl)-2-[(2-methoxy-4-pyridinyl)methylsulfanyl]pyridine-3-carboxamide.
What is the SMILES notation for N-(3,5-dimethylphenyl)-2-[(2-methoxy-4-pyridinyl)methylsulfanyl]pyridine-3-carboxamide?
The canonical SMILES for N-(3,5-dimethylphenyl)-2-[(2-methoxy-4-pyridinyl)methylsulfanyl]pyridine-3-carboxamide is COc1cc(CSc2ncccc2C(=O)Nc2cc(C)cc(C)c2)ccn1.
What is the InChIKey of N-(3,5-dimethylphenyl)-2-[(2-methoxy-4-pyridinyl)methylsulfanyl]pyridine-3-carboxamide?
The InChIKey is BFVSFPZEGRNPTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O2S/c1-14-9-15(2)11-17(10-14)24-20(25)18-5-4-7-23-21(18)27-13-16-6-8-22-19(12-16)26-3/h4-12H,13H2,1-3H3,(H,24,25).
What are the key properties of N-(3,5-dimethylphenyl)-2-[(2-methoxy-4-pyridinyl)methylsulfanyl]pyridine-3-carboxamide?
N-(3,5-dimethylphenyl)-2-[(2-methoxy-4-pyridinyl)methylsulfanyl]pyridine-3-carboxamide has a molecular weight of 379.49 g/mol, XLogP of 4.65, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dimethylphenyl)-2-[(2-methoxy-4-pyridinyl)methylsulfanyl]pyridine-3-carboxamide is sourced from PubChem (CID 23093948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).