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

C20H18FN3OS — CID 10067543

IUPACN-(3,5-dimethylphenyl)-2-[(2-fluoro-4-pyridinyl)methylsulfanyl]pyridine-3-carboxamide
SMILESCc1cc(C)cc(NC(=O)c2cccnc2SCc2ccnc(F)c2)c1
InChIInChI=1S/C20H18FN3OS/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)
InChIKeyAKWNVQJIFDXHQV-UHFFFAOYSA-N
MW367.45 g/mol
LogP4.78
Rot. Bonds5

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

N-(3,5-dimethylphenyl)-2-[(2-fluoro-4-pyridinyl)methylsulfanyl]pyridine-3-carboxamide (PubChem CID 10067543) has the molecular formula C20H18FN3OS and a molecular weight of 367.45 g/mol. Its IUPAC name is N-(3,5-dimethylphenyl)-2-[(2-fluoro-4-pyridinyl)methylsulfanyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-(3,5-dimethylphenyl)-2-[(2-fluoro-4-pyridinyl)methylsulfanyl]pyridine-3-carboxamide
PubChem CID10067543
Molecular FormulaC20H18FN3OS
Molecular Weight367.45 g/mol
Exact Mass367.12
IUPAC NameN-(3,5-dimethylphenyl)-2-[(2-fluoro-4-pyridinyl)methylsulfanyl]pyridine-3-carboxamide
SMILESCc1cc(C)cc(NC(=O)c2cccnc2SCc2ccnc(F)c2)c1
InChIInChI=1S/C20H18FN3OS/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)
InChIKeyAKWNVQJIFDXHQV-UHFFFAOYSA-N
XLogP4.78
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 54.78
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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Related Compounds

SX-517
CID 46897162
2-(2-Acetylaminopyridin-4-ylmethylthio)-N-(3,5-dimethylphenyl)pyridine-3-carboxamide
CID 11188964
N-(3,5-dimethylphenyl)pyridine-3-carboxamide
CID 668894
N-(3-methylphenyl)-4-[2-(pyridin-4-yl)ethyl]-1,3-thiazole-5-carboxamide
CID 23644843
2-(methylsulfanyl)-N-(2-phenylethyl)pyridine-3-carboxamide
CID 2088327
N-tert-butyl-2-phenylsulfanylpyridine-3-carboxamide
CID 2457942
N-benzyl-2-phenylsulfanylpyridine-3-carboxamide
CID 4797191
N-cyclohexyl-2-phenylsulfanylpyridine-3-carboxamide
CID 8083388
6-Ethanesulfonyl-N-(4-fluoro-phenyl)-1-oxy-nicotinamide
CID 9967031
N-(3,5-dimethylphenyl)-2-[(2-methyl-4-pyridinyl)methylsulfanyl]pyridine-3-carboxamide
CID 9975965
N-(3,5-dimethylphenyl)-2-[(1-oxidopyridin-1-ium-4-yl)methylsulfanyl]pyridine-3-carboxamide
CID 9976097
N-(4-methylphenyl)-2-(pyridin-4-ylmethylsulfanyl)pyridine-3-carboxamide
CID 9997084

Frequently Asked Questions

What is the IUPAC name of N-(3,5-dimethylphenyl)-2-[(2-fluoro-4-pyridinyl)methylsulfanyl]pyridine-3-carboxamide?
The IUPAC name of N-(3,5-dimethylphenyl)-2-[(2-fluoro-4-pyridinyl)methylsulfanyl]pyridine-3-carboxamide (CID 10067543) is N-(3,5-dimethylphenyl)-2-[(2-fluoro-4-pyridinyl)methylsulfanyl]pyridine-3-carboxamide.
What is the SMILES notation for N-(3,5-dimethylphenyl)-2-[(2-fluoro-4-pyridinyl)methylsulfanyl]pyridine-3-carboxamide?
The canonical SMILES for N-(3,5-dimethylphenyl)-2-[(2-fluoro-4-pyridinyl)methylsulfanyl]pyridine-3-carboxamide is Cc1cc(C)cc(NC(=O)c2cccnc2SCc2ccnc(F)c2)c1.
What is the InChIKey of N-(3,5-dimethylphenyl)-2-[(2-fluoro-4-pyridinyl)methylsulfanyl]pyridine-3-carboxamide?
The InChIKey is AKWNVQJIFDXHQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN3OS/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 N-(3,5-dimethylphenyl)-2-[(2-fluoro-4-pyridinyl)methylsulfanyl]pyridine-3-carboxamide?
N-(3,5-dimethylphenyl)-2-[(2-fluoro-4-pyridinyl)methylsulfanyl]pyridine-3-carboxamide has a molecular weight of 367.45 g/mol, XLogP of 4.78, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dimethylphenyl)-2-[(2-fluoro-4-pyridinyl)methylsulfanyl]pyridine-3-carboxamide is sourced from PubChem (CID 10067543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).