N-[(2-bromophenyl)methyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-methylpyridine-3-carboxamide

C20H20BrN3O2S — CID 35131480

IUPACN-[(2-bromophenyl)methyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-methylpyridine-3-carboxamide
SMILESCc1noc(C)c1CSc1ncccc1C(=O)N(C)Cc1ccccc1Br
InChIInChI=1S/C20H20BrN3O2S/c1-13-17(14(2)26-23-13)12-27-19-16(8-6-10-22-19)20(25)24(3)11-15-7-4-5-9-18(15)21/h4-10H,11-12H2,1-3H3
InChIKeyGMJUERLWLJMGIZ-UHFFFAOYSA-N
MW446.37 g/mol
LogP5.01
Rot. Bonds6

About N-[(2-bromophenyl)methyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-methylpyridine-3-carboxamide

N-[(2-bromophenyl)methyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-methylpyridine-3-carboxamide (PubChem CID 35131480) has the molecular formula C20H20BrN3O2S and a molecular weight of 446.37 g/mol. Its IUPAC name is N-[(2-bromophenyl)methyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-methylpyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(2-bromophenyl)methyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-methylpyridine-3-carboxamide
PubChem CID35131480
Molecular FormulaC20H20BrN3O2S
Molecular Weight446.37 g/mol
Exact Mass445.05
IUPAC NameN-[(2-bromophenyl)methyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-methylpyridine-3-carboxamide
SMILESCc1noc(C)c1CSc1ncccc1C(=O)N(C)Cc1ccccc1Br
InChIInChI=1S/C20H20BrN3O2S/c1-13-17(14(2)26-23-13)12-27-19-16(8-6-10-22-19)20(25)24(3)11-15-7-4-5-9-18(15)21/h4-10H,11-12H2,1-3H3
InChIKeyGMJUERLWLJMGIZ-UHFFFAOYSA-N
XLogP5.01
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.37
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-methyl-N-(pyridin-4-ylmethyl)pyridine-3-carboxamide
CID 47039288
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-methyl-N-[(2-morpholin-4-ylphenyl)methyl]pyridine-3-carboxamide
CID 35437944
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[(6-methoxynaphthalen-2-yl)methyl]-N-methylpyridine-3-carboxamide
CID 30888032
4-[(3-bromo-2-pyridinyl)sulfanylmethyl]-3,5-dimethyl-1,2-oxazole
CID 119041880
[2-[benzyl(methyl)amino]-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxylate
CID 31751013
2-amino-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-methylbenzamide
CID 60959336
[(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxylate
CID 9306863
[(2R)-1-oxo-1-(propylamino)propan-2-yl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxylate
CID 9306869
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-(furan-2-ylmethyl)-N-methylbenzamide
CID 51148585
N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-methyl-2-(methylamino)benzamide
CID 61378051
N-[[1-(dimethylamino)cycloheptyl]methyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxamide
CID 29362543
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N'-(pyridine-3-carbonyl)pyridine-3-carbohydrazide
CID 46529148

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromophenyl)methyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-methylpyridine-3-carboxamide?
The IUPAC name of N-[(2-bromophenyl)methyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-methylpyridine-3-carboxamide (CID 35131480) is N-[(2-bromophenyl)methyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-methylpyridine-3-carboxamide.
What is the SMILES notation for N-[(2-bromophenyl)methyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-methylpyridine-3-carboxamide?
The canonical SMILES for N-[(2-bromophenyl)methyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-methylpyridine-3-carboxamide is Cc1noc(C)c1CSc1ncccc1C(=O)N(C)Cc1ccccc1Br.
What is the InChIKey of N-[(2-bromophenyl)methyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-methylpyridine-3-carboxamide?
The InChIKey is GMJUERLWLJMGIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrN3O2S/c1-13-17(14(2)26-23-13)12-27-19-16(8-6-10-22-19)20(25)24(3)11-15-7-4-5-9-18(15)21/h4-10H,11-12H2,1-3H3.
What are the key properties of N-[(2-bromophenyl)methyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-methylpyridine-3-carboxamide?
N-[(2-bromophenyl)methyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-methylpyridine-3-carboxamide has a molecular weight of 446.37 g/mol, XLogP of 5.01, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromophenyl)methyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-methylpyridine-3-carboxamide is sourced from PubChem (CID 35131480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).