2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-(2,2-dimethylpropyl)-N-methyl-N-(pyridin-4-ylmethyl)-1H-imidazole-4-carboxamide

C23H26ClFN4OS — CID 123141256

IUPAC2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-(2,2-dimethylpropyl)-N-methyl-N-(pyridin-4-ylmethyl)-1H-imidazole-4-carboxamide
SMILESCN(Cc1ccncc1)C(=O)c1nc(SCc2c(F)cccc2Cl)[nH]c1CC(C)(C)C
InChIInChI=1S/C23H26ClFN4OS/c1-23(2,3)12-19-20(21(30)29(4)13-15-8-10-26-11-9-15)28-22(27-19)31-14-16-17(24)6-5-7-18(16)25/h5-11H,12-14H2,1-4H3,(H,27,28)
InChIKeyOKABNOOYXARICU-UHFFFAOYSA-N
MW461.01 g/mol
LogP5.75
Rot. Bonds7

About 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-(2,2-dimethylpropyl)-N-methyl-N-(pyridin-4-ylmethyl)-1H-imidazole-4-carboxamide

2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-(2,2-dimethylpropyl)-N-methyl-N-(pyridin-4-ylmethyl)-1H-imidazole-4-carboxamide (PubChem CID 123141256) has the molecular formula C23H26ClFN4OS and a molecular weight of 461.01 g/mol. Its IUPAC name is 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-(2,2-dimethylpropyl)-N-methyl-N-(pyridin-4-ylmethyl)-1H-imidazole-4-carboxamide.

Molecular Properties

Compound Name2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-(2,2-dimethylpropyl)-N-methyl-N-(pyridin-4-ylmethyl)-1H-imidazole-4-carboxamide
PubChem CID123141256
Molecular FormulaC23H26ClFN4OS
Molecular Weight461.01 g/mol
Exact Mass460.15
IUPAC Name2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-(2,2-dimethylpropyl)-N-methyl-N-(pyridin-4-ylmethyl)-1H-imidazole-4-carboxamide
SMILESCN(Cc1ccncc1)C(=O)c1nc(SCc2c(F)cccc2Cl)[nH]c1CC(C)(C)C
InChIInChI=1S/C23H26ClFN4OS/c1-23(2,3)12-19-20(21(30)29(4)13-15-8-10-26-11-9-15)28-22(27-19)31-14-16-17(24)6-5-7-18(16)25/h5-11H,12-14H2,1-4H3,(H,27,28)
InChIKeyOKABNOOYXARICU-UHFFFAOYSA-N
XLogP5.75
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.01
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-(2,2-dimethylpropyl)-N-methyl-N-(pyridin-4-ylmethyl)-1H-imidazole-4-carboxamide with MolForge

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Related Compounds

3-[2-(2-chloro-6-fluorophenyl)ethyl]-1-methyl-1-(pyridin-4-ylmethyl)urea
CID 71969304
2-[(2-chloro-6-fluorophenyl)methoxy]-3-(4-fluorophenyl)-N-methyl-N-(pyridin-4-ylmethyl)imidazole-4-carboxamide
CID 71118566
2-amino-3-fluoro-N-methyl-N-(pyridin-4-ylmethyl)benzamide
CID 62662222
N-[(2-chloro-6-fluorophenyl)methyl]-6-fluoro-N-methylpyridine-2-carboxamide
CID 115496956
2,3-difluoro-N-methyl-N-(pyridin-4-ylmethyl)benzamide
CID 62649865
N-benzyl-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-methylacetamide
CID 961833
N-[(2-chloro-6-fluorophenyl)methyl]-N-methyl-1H-indazole-3-carboxamide
CID 18112218
4-amino-N-[(2-chloro-6-fluorophenyl)methyl]-N,5-dimethyl-1H-pyrazole-3-carboxamide
CID 62081607
N-[(2-chloro-6-fluorophenyl)methyl]-N-methylacetamide
CID 60628558
N-[(2-chloro-6-fluorophenyl)methyl]-N-methyl-6-oxo-4,5-dihydro-1H-pyridazine-3-carboxamide
CID 60628551
N-[(2-chloro-6-fluorophenyl)methyl]-N-methyl-2-pyridin-4-ylquinoline-4-carboxamide
CID 30278783
5-chloro-2-fluoro-N-methyl-N-(pyridin-4-ylmethyl)benzamide
CID 53016447

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-(2,2-dimethylpropyl)-N-methyl-N-(pyridin-4-ylmethyl)-1H-imidazole-4-carboxamide?
The IUPAC name of 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-(2,2-dimethylpropyl)-N-methyl-N-(pyridin-4-ylmethyl)-1H-imidazole-4-carboxamide (CID 123141256) is 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-(2,2-dimethylpropyl)-N-methyl-N-(pyridin-4-ylmethyl)-1H-imidazole-4-carboxamide.
What is the SMILES notation for 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-(2,2-dimethylpropyl)-N-methyl-N-(pyridin-4-ylmethyl)-1H-imidazole-4-carboxamide?
The canonical SMILES for 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-(2,2-dimethylpropyl)-N-methyl-N-(pyridin-4-ylmethyl)-1H-imidazole-4-carboxamide is CN(Cc1ccncc1)C(=O)c1nc(SCc2c(F)cccc2Cl)[nH]c1CC(C)(C)C.
What is the InChIKey of 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-(2,2-dimethylpropyl)-N-methyl-N-(pyridin-4-ylmethyl)-1H-imidazole-4-carboxamide?
The InChIKey is OKABNOOYXARICU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClFN4OS/c1-23(2,3)12-19-20(21(30)29(4)13-15-8-10-26-11-9-15)28-22(27-19)31-14-16-17(24)6-5-7-18(16)25/h5-11H,12-14H2,1-4H3,(H,27,28).
What are the key properties of 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-(2,2-dimethylpropyl)-N-methyl-N-(pyridin-4-ylmethyl)-1H-imidazole-4-carboxamide?
2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-(2,2-dimethylpropyl)-N-methyl-N-(pyridin-4-ylmethyl)-1H-imidazole-4-carboxamide has a molecular weight of 461.01 g/mol, XLogP of 5.75, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-(2,2-dimethylpropyl)-N-methyl-N-(pyridin-4-ylmethyl)-1H-imidazole-4-carboxamide is sourced from PubChem (CID 123141256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).