2-(2,2-dimethylpropylsulfanyl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-3-[(4-fluorophenyl)methyl]imidazole-4-carboxamide

C22H28FN5OS — CID 71119462

IUPAC2-(2,2-dimethylpropylsulfanyl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-3-[(4-fluorophenyl)methyl]imidazole-4-carboxamide
SMILESCc1nn(C)cc1CNC(=O)c1cnc(SCC(C)(C)C)n1Cc1ccc(F)cc1
InChIInChI=1S/C22H28FN5OS/c1-15-17(13-27(5)26-15)10-24-20(29)19-11-25-21(30-14-22(2,3)4)28(19)12-16-6-8-18(23)9-7-16/h6-9,11,13H,10,12,14H2,1-5H3,(H,24,29)
InChIKeyLLSSGQQXFVZAFR-UHFFFAOYSA-N
MW429.57 g/mol
LogP4.18
Rot. Bonds7

About 2-(2,2-dimethylpropylsulfanyl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-3-[(4-fluorophenyl)methyl]imidazole-4-carboxamide

2-(2,2-dimethylpropylsulfanyl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-3-[(4-fluorophenyl)methyl]imidazole-4-carboxamide (PubChem CID 71119462) has the molecular formula C22H28FN5OS and a molecular weight of 429.57 g/mol. Its IUPAC name is 2-(2,2-dimethylpropylsulfanyl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-3-[(4-fluorophenyl)methyl]imidazole-4-carboxamide.

Molecular Properties

Compound Name2-(2,2-dimethylpropylsulfanyl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-3-[(4-fluorophenyl)methyl]imidazole-4-carboxamide
PubChem CID71119462
Molecular FormulaC22H28FN5OS
Molecular Weight429.57 g/mol
Exact Mass429.20
IUPAC Name2-(2,2-dimethylpropylsulfanyl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-3-[(4-fluorophenyl)methyl]imidazole-4-carboxamide
SMILESCc1nn(C)cc1CNC(=O)c1cnc(SCC(C)(C)C)n1Cc1ccc(F)cc1
InChIInChI=1S/C22H28FN5OS/c1-15-17(13-27(5)26-15)10-24-20(29)19-11-25-21(30-14-22(2,3)4)28(19)12-16-6-8-18(23)9-7-16/h6-9,11,13H,10,12,14H2,1-5H3,(H,24,29)
InChIKeyLLSSGQQXFVZAFR-UHFFFAOYSA-N
XLogP4.18
TPSA64.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.57
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-(2,2-dimethylpropylsulfanyl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-3-[(4-fluorophenyl)methyl]imidazole-4-carboxamide with MolForge

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Related Compounds

N-[(1,3-dimethylpyrazol-4-yl)methyl]-2-fluorobenzamide
CID 112668766
6-amino-N-[(1,3-dimethylpyrazol-4-yl)methyl]pyridine-3-carboxamide
CID 112671966
6-chloro-N-[(1,3-dimethylpyrazol-4-yl)methyl]pyridine-3-carboxamide
CID 112668767
5-[(2-chloro-4-fluorophenoxy)methyl]-N-[(1,3-dimethylpyrazol-4-yl)methyl]furan-2-carboxamide
CID 19288482
N-[(1,3-dimethylpyrazol-4-yl)methyl]-3-(4-fluorophenyl)-N-methyl-2-[(1-methyl-1,2,4-triazol-3-yl)methylsulfanyl]imidazole-4-carboxamide
CID 71136668
N-[(1,3-dimethylpyrazol-4-yl)methyl]-2-phenylacetamide
CID 19288393
N-[(1,3-dimethylpyrazol-4-yl)methyl]-2-ethoxybenzamide
CID 19288564
5-[(2,4-difluorophenoxy)methyl]-N-[(1,3-dimethylpyrazol-4-yl)methyl]furan-2-carboxamide
CID 19453151
N-[(1,3-dimethylpyrazol-4-yl)methyl]-5-fluoro-2-nitrobenzamide
CID 115989525
2-[(1,3-dimethylpyrazol-4-yl)methylcarbamoyl]benzoic acid
CID 115989224
5-amino-N-[(1,3-dimethylpyrazol-4-yl)methyl]-1H-pyrazole-4-carboxamide
CID 112671835
N-[(1,3-dimethylpyrazol-4-yl)methyl]-5-[(Z)-N'-hydroxycarbamimidoyl]pyridine-2-carboxamide
CID 115991433

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethylpropylsulfanyl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-3-[(4-fluorophenyl)methyl]imidazole-4-carboxamide?
The IUPAC name of 2-(2,2-dimethylpropylsulfanyl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-3-[(4-fluorophenyl)methyl]imidazole-4-carboxamide (CID 71119462) is 2-(2,2-dimethylpropylsulfanyl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-3-[(4-fluorophenyl)methyl]imidazole-4-carboxamide.
What is the SMILES notation for 2-(2,2-dimethylpropylsulfanyl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-3-[(4-fluorophenyl)methyl]imidazole-4-carboxamide?
The canonical SMILES for 2-(2,2-dimethylpropylsulfanyl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-3-[(4-fluorophenyl)methyl]imidazole-4-carboxamide is Cc1nn(C)cc1CNC(=O)c1cnc(SCC(C)(C)C)n1Cc1ccc(F)cc1.
What is the InChIKey of 2-(2,2-dimethylpropylsulfanyl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-3-[(4-fluorophenyl)methyl]imidazole-4-carboxamide?
The InChIKey is LLSSGQQXFVZAFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FN5OS/c1-15-17(13-27(5)26-15)10-24-20(29)19-11-25-21(30-14-22(2,3)4)28(19)12-16-6-8-18(23)9-7-16/h6-9,11,13H,10,12,14H2,1-5H3,(H,24,29).
What are the key properties of 2-(2,2-dimethylpropylsulfanyl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-3-[(4-fluorophenyl)methyl]imidazole-4-carboxamide?
2-(2,2-dimethylpropylsulfanyl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-3-[(4-fluorophenyl)methyl]imidazole-4-carboxamide has a molecular weight of 429.57 g/mol, XLogP of 4.18, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethylpropylsulfanyl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-3-[(4-fluorophenyl)methyl]imidazole-4-carboxamide is sourced from PubChem (CID 71119462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).