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

C21H21N3OS2 — CID 10340669

IUPACN-(3,5-dimethylphenyl)-2-[(2-methylsulfanyl-4-pyridinyl)methylsulfanyl]pyridine-3-carboxamide
SMILESCSc1cc(CSc2ncccc2C(=O)Nc2cc(C)cc(C)c2)ccn1
InChIInChI=1S/C21H21N3OS2/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)
InChIKeyMIUXRMJWAADAQH-UHFFFAOYSA-N
MW395.55 g/mol
LogP5.36
Rot. Bonds6

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

N-(3,5-dimethylphenyl)-2-[(2-methylsulfanyl-4-pyridinyl)methylsulfanyl]pyridine-3-carboxamide (PubChem CID 10340669) has the molecular formula C21H21N3OS2 and a molecular weight of 395.55 g/mol. Its IUPAC name is N-(3,5-dimethylphenyl)-2-[(2-methylsulfanyl-4-pyridinyl)methylsulfanyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-(3,5-dimethylphenyl)-2-[(2-methylsulfanyl-4-pyridinyl)methylsulfanyl]pyridine-3-carboxamide
PubChem CID10340669
Molecular FormulaC21H21N3OS2
Molecular Weight395.55 g/mol
Exact Mass395.11
IUPAC NameN-(3,5-dimethylphenyl)-2-[(2-methylsulfanyl-4-pyridinyl)methylsulfanyl]pyridine-3-carboxamide
SMILESCSc1cc(CSc2ncccc2C(=O)Nc2cc(C)cc(C)c2)ccn1
InChIInChI=1S/C21H21N3OS2/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)
InChIKeyMIUXRMJWAADAQH-UHFFFAOYSA-N
XLogP5.36
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.55
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-amino-5-(thiophen-2-yl)phenyl)nicotinamide
CID 44454416
SX-517
CID 46897162
2-(2-Acetylaminopyridin-4-ylmethylthio)-N-(3,5-dimethylphenyl)pyridine-3-carboxamide
CID 11188964
N-[3-(thiophene-2-carbonylamino)phenyl]pyridine-3-carboxamide
CID 822274
N-(3,5-dimethylphenyl)pyridine-3-carboxamide
CID 668894
N-[4-(thiophene-2-carbonylamino)phenyl]pyridine-3-carboxamide
CID 668683
N-(3-methylphenyl)-4-[2-(pyridin-4-yl)ethyl]-1,3-thiazole-5-carboxamide
CID 23644843
8-methyl-2-{[(pyridin-4-yl)sulfanyl]methyl}quinazolin-4(3H)-one
CID 155818515
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

Frequently Asked Questions

What is the IUPAC name of N-(3,5-dimethylphenyl)-2-[(2-methylsulfanyl-4-pyridinyl)methylsulfanyl]pyridine-3-carboxamide?
The IUPAC name of N-(3,5-dimethylphenyl)-2-[(2-methylsulfanyl-4-pyridinyl)methylsulfanyl]pyridine-3-carboxamide (CID 10340669) is N-(3,5-dimethylphenyl)-2-[(2-methylsulfanyl-4-pyridinyl)methylsulfanyl]pyridine-3-carboxamide.
What is the SMILES notation for N-(3,5-dimethylphenyl)-2-[(2-methylsulfanyl-4-pyridinyl)methylsulfanyl]pyridine-3-carboxamide?
The canonical SMILES for N-(3,5-dimethylphenyl)-2-[(2-methylsulfanyl-4-pyridinyl)methylsulfanyl]pyridine-3-carboxamide is CSc1cc(CSc2ncccc2C(=O)Nc2cc(C)cc(C)c2)ccn1.
What is the InChIKey of N-(3,5-dimethylphenyl)-2-[(2-methylsulfanyl-4-pyridinyl)methylsulfanyl]pyridine-3-carboxamide?
The InChIKey is MIUXRMJWAADAQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3OS2/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-methylsulfanyl-4-pyridinyl)methylsulfanyl]pyridine-3-carboxamide?
N-(3,5-dimethylphenyl)-2-[(2-methylsulfanyl-4-pyridinyl)methylsulfanyl]pyridine-3-carboxamide has a molecular weight of 395.55 g/mol, XLogP of 5.36, 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-methylsulfanyl-4-pyridinyl)methylsulfanyl]pyridine-3-carboxamide is sourced from PubChem (CID 10340669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).