2-(3,4-dimethylphenyl)sulfanyl-N-[(2-methoxy-3-pyridinyl)methyl]pyridine-3-carboxamide

C21H21N3O2S — CID 38536076

IUPAC2-(3,4-dimethylphenyl)sulfanyl-N-[(2-methoxy-3-pyridinyl)methyl]pyridine-3-carboxamide
SMILESCOc1ncccc1CNC(=O)c1cccnc1Sc1ccc(C)c(C)c1
InChIInChI=1S/C21H21N3O2S/c1-14-8-9-17(12-15(14)2)27-21-18(7-5-11-23-21)19(25)24-13-16-6-4-10-22-20(16)26-3/h4-12H,13H2,1-3H3,(H,24,25)
InChIKeyVAZJKTVVBCGEBT-UHFFFAOYSA-N
MW379.49 g/mol
LogP4.18
Rot. Bonds6

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

2-(3,4-dimethylphenyl)sulfanyl-N-[(2-methoxy-3-pyridinyl)methyl]pyridine-3-carboxamide (PubChem CID 38536076) has the molecular formula C21H21N3O2S and a molecular weight of 379.49 g/mol. Its IUPAC name is 2-(3,4-dimethylphenyl)sulfanyl-N-[(2-methoxy-3-pyridinyl)methyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-(3,4-dimethylphenyl)sulfanyl-N-[(2-methoxy-3-pyridinyl)methyl]pyridine-3-carboxamide
PubChem CID38536076
Molecular FormulaC21H21N3O2S
Molecular Weight379.49 g/mol
Exact Mass379.14
IUPAC Name2-(3,4-dimethylphenyl)sulfanyl-N-[(2-methoxy-3-pyridinyl)methyl]pyridine-3-carboxamide
SMILESCOc1ncccc1CNC(=O)c1cccnc1Sc1ccc(C)c(C)c1
InChIInChI=1S/C21H21N3O2S/c1-14-8-9-17(12-15(14)2)27-21-18(7-5-11-23-21)19(25)24-13-16-6-4-10-22-20(16)26-3/h4-12H,13H2,1-3H3,(H,24,25)
InChIKeyVAZJKTVVBCGEBT-UHFFFAOYSA-N
XLogP4.18
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 ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3,4-dimethylphenyl)sulfanyl-N-(1-methoxypropan-2-yl)pyridine-3-carboxamide
CID 18161224
2-methoxy-N-[(2-methylphenyl)methyl]pyridine-3-carboxamide
CID 110850721
2-iodo-N-[(2-methoxy-3-pyridinyl)methyl]benzamide
CID 38533778
2-amino-N-[(2-methoxy-3-pyridinyl)methyl]benzamide
CID 61213958
2,4-dimethoxy-N-[(2-methoxy-3-pyridinyl)methyl]benzamide
CID 38533824
methyl 2-[[3-[[2-(3,4-dimethylphenyl)sulfanylpyridine-3-carbonyl]amino]benzoyl]amino]acetate
CID 55750551
N-[3-(2-amino-2-oxoethoxy)-4-methoxyphenyl]-2-(3,4-dimethylphenyl)sulfanylpyridine-3-carboxamide
CID 55783973
N-[(2-hydroxyphenyl)methyl]-2-methoxypyridine-3-carboxamide
CID 115598782
2-(3,4-dimethylphenyl)sulfanyl-N-(1,4-dioxan-2-ylmethyl)pyridine-3-carboxamide
CID 75404318
5-(ethylsulfamoyl)-N-[(2-methoxy-3-pyridinyl)methyl]-2-methylbenzamide
CID 37485846
(2-amino-2-oxoethyl) 2-(3,4-dimethylphenyl)sulfanylpyridine-3-carboxylate
CID 7790621
[2-(3,4-dimethylphenyl)sulfanyl-3-pyridinyl]methanamine
CID 43528942

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethylphenyl)sulfanyl-N-[(2-methoxy-3-pyridinyl)methyl]pyridine-3-carboxamide?
The IUPAC name of 2-(3,4-dimethylphenyl)sulfanyl-N-[(2-methoxy-3-pyridinyl)methyl]pyridine-3-carboxamide (CID 38536076) is 2-(3,4-dimethylphenyl)sulfanyl-N-[(2-methoxy-3-pyridinyl)methyl]pyridine-3-carboxamide.
What is the SMILES notation for 2-(3,4-dimethylphenyl)sulfanyl-N-[(2-methoxy-3-pyridinyl)methyl]pyridine-3-carboxamide?
The canonical SMILES for 2-(3,4-dimethylphenyl)sulfanyl-N-[(2-methoxy-3-pyridinyl)methyl]pyridine-3-carboxamide is COc1ncccc1CNC(=O)c1cccnc1Sc1ccc(C)c(C)c1.
What is the InChIKey of 2-(3,4-dimethylphenyl)sulfanyl-N-[(2-methoxy-3-pyridinyl)methyl]pyridine-3-carboxamide?
The InChIKey is VAZJKTVVBCGEBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O2S/c1-14-8-9-17(12-15(14)2)27-21-18(7-5-11-23-21)19(25)24-13-16-6-4-10-22-20(16)26-3/h4-12H,13H2,1-3H3,(H,24,25).
What are the key properties of 2-(3,4-dimethylphenyl)sulfanyl-N-[(2-methoxy-3-pyridinyl)methyl]pyridine-3-carboxamide?
2-(3,4-dimethylphenyl)sulfanyl-N-[(2-methoxy-3-pyridinyl)methyl]pyridine-3-carboxamide has a molecular weight of 379.49 g/mol, XLogP of 4.18, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethylphenyl)sulfanyl-N-[(2-methoxy-3-pyridinyl)methyl]pyridine-3-carboxamide is sourced from PubChem (CID 38536076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).