2-(2,4-dimethylphenyl)sulfanyl-N-(4-morpholin-4-ylbutyl)pyridine-3-carboxamide

C22H29N3O2S — CID 55848827

IUPAC2-(2,4-dimethylphenyl)sulfanyl-N-(4-morpholin-4-ylbutyl)pyridine-3-carboxamide
SMILESCc1ccc(Sc2ncccc2C(=O)NCCCCN2CCOCC2)c(C)c1
InChIInChI=1S/C22H29N3O2S/c1-17-7-8-20(18(2)16-17)28-22-19(6-5-10-24-22)21(26)23-9-3-4-11-25-12-14-27-15-13-25/h5-8,10,16H,3-4,9,11-15H2,1-2H3,(H,23,26)
InChIKeyMSAJCGCEEYNHFG-UHFFFAOYSA-N
MW399.56 g/mol
LogP3.69
Rot. Bonds8

About 2-(2,4-dimethylphenyl)sulfanyl-N-(4-morpholin-4-ylbutyl)pyridine-3-carboxamide

2-(2,4-dimethylphenyl)sulfanyl-N-(4-morpholin-4-ylbutyl)pyridine-3-carboxamide (PubChem CID 55848827) has the molecular formula C22H29N3O2S and a molecular weight of 399.56 g/mol. Its IUPAC name is 2-(2,4-dimethylphenyl)sulfanyl-N-(4-morpholin-4-ylbutyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name2-(2,4-dimethylphenyl)sulfanyl-N-(4-morpholin-4-ylbutyl)pyridine-3-carboxamide
PubChem CID55848827
Molecular FormulaC22H29N3O2S
Molecular Weight399.56 g/mol
Exact Mass399.20
IUPAC Name2-(2,4-dimethylphenyl)sulfanyl-N-(4-morpholin-4-ylbutyl)pyridine-3-carboxamide
SMILESCc1ccc(Sc2ncccc2C(=O)NCCCCN2CCOCC2)c(C)c1
InChIInChI=1S/C22H29N3O2S/c1-17-7-8-20(18(2)16-17)28-22-19(6-5-10-24-22)21(26)23-9-3-4-11-25-12-14-27-15-13-25/h5-8,10,16H,3-4,9,11-15H2,1-2H3,(H,23,26)
InChIKeyMSAJCGCEEYNHFG-UHFFFAOYSA-N
XLogP3.69
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.56
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(2-chlorophenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)pyridine-3-carboxamide
CID 8009401
2-(2,4-dimethylphenyl)sulfanyl-N-(3-hydroxybutyl)pyridine-3-carboxamide
CID 111433755
methyl 3-[[2-(2,4-dimethylphenyl)sulfanylpyridine-3-carbonyl]amino]propanoate
CID 4791741
2-(2,4-dimethylphenyl)sulfanyl-N-[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]pyridine-3-carboxamide
CID 29325010
2-(2,4-dimethylphenyl)sulfanyl-N-[2-[(4-hydroxybenzoyl)amino]ethyl]pyridine-3-carboxamide
CID 55870004
2-(2,4-dimethylphenyl)sulfanyl-N-(6-morpholin-4-yl-3-pyridinyl)pyridine-3-carboxamide
CID 32625665
2-(2,5-dimethylphenyl)sulfanyl-N-[4-[(2-morpholin-4-ylacetyl)amino]phenyl]pyridine-3-carboxamide
CID 32626227
N-cyclopropyl-2-(2,4-dimethylphenyl)sulfanylpyridine-3-carboxamide
CID 32620499
2-(2,5-dimethylphenyl)sulfanyl-N-(4-morpholin-4-ylphenyl)pyridine-3-carboxamide
CID 24628498
2-(2,4-dimethylphenyl)sulfanyl-N-[1-[2-oxo-2-(propylamino)ethyl]piperidin-4-yl]pyridine-3-carboxamide
CID 55658083
1-methyl-N-(3-morpholin-4-ylpropyl)pyrrolo[2,3-b]pyridine-3-carboxamide
CID 53162858
N-(2-benzamidoethyl)-2-(2,5-dimethylphenyl)sulfanylpyridine-3-carboxamide
CID 38196668

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dimethylphenyl)sulfanyl-N-(4-morpholin-4-ylbutyl)pyridine-3-carboxamide?
The IUPAC name of 2-(2,4-dimethylphenyl)sulfanyl-N-(4-morpholin-4-ylbutyl)pyridine-3-carboxamide (CID 55848827) is 2-(2,4-dimethylphenyl)sulfanyl-N-(4-morpholin-4-ylbutyl)pyridine-3-carboxamide.
What is the SMILES notation for 2-(2,4-dimethylphenyl)sulfanyl-N-(4-morpholin-4-ylbutyl)pyridine-3-carboxamide?
The canonical SMILES for 2-(2,4-dimethylphenyl)sulfanyl-N-(4-morpholin-4-ylbutyl)pyridine-3-carboxamide is Cc1ccc(Sc2ncccc2C(=O)NCCCCN2CCOCC2)c(C)c1.
What is the InChIKey of 2-(2,4-dimethylphenyl)sulfanyl-N-(4-morpholin-4-ylbutyl)pyridine-3-carboxamide?
The InChIKey is MSAJCGCEEYNHFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O2S/c1-17-7-8-20(18(2)16-17)28-22-19(6-5-10-24-22)21(26)23-9-3-4-11-25-12-14-27-15-13-25/h5-8,10,16H,3-4,9,11-15H2,1-2H3,(H,23,26).
What are the key properties of 2-(2,4-dimethylphenyl)sulfanyl-N-(4-morpholin-4-ylbutyl)pyridine-3-carboxamide?
2-(2,4-dimethylphenyl)sulfanyl-N-(4-morpholin-4-ylbutyl)pyridine-3-carboxamide has a molecular weight of 399.56 g/mol, XLogP of 3.69, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dimethylphenyl)sulfanyl-N-(4-morpholin-4-ylbutyl)pyridine-3-carboxamide is sourced from PubChem (CID 55848827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).