2-methylsulfanyl-3-phenyl-N-[3-(pyrrolidine-1-carbonyl)phenyl]imidazole-4-carboxamide

C22H22N4O2S — CID 30875130

IUPAC2-methylsulfanyl-3-phenyl-N-[3-(pyrrolidine-1-carbonyl)phenyl]imidazole-4-carboxamide
SMILESCSc1ncc(C(=O)Nc2cccc(C(=O)N3CCCC3)c2)n1-c1ccccc1
InChIInChI=1S/C22H22N4O2S/c1-29-22-23-15-19(26(22)18-10-3-2-4-11-18)20(27)24-17-9-7-8-16(14-17)21(28)25-12-5-6-13-25/h2-4,7-11,14-15H,5-6,12-13H2,1H3,(H,24,27)
InChIKeyKAWAVPRSCJYRNM-UHFFFAOYSA-N
MW406.51 g/mol
LogP4.08
Rot. Bonds5

About 2-methylsulfanyl-3-phenyl-N-[3-(pyrrolidine-1-carbonyl)phenyl]imidazole-4-carboxamide

2-methylsulfanyl-3-phenyl-N-[3-(pyrrolidine-1-carbonyl)phenyl]imidazole-4-carboxamide (PubChem CID 30875130) has the molecular formula C22H22N4O2S and a molecular weight of 406.51 g/mol. Its IUPAC name is 2-methylsulfanyl-3-phenyl-N-[3-(pyrrolidine-1-carbonyl)phenyl]imidazole-4-carboxamide.

Molecular Properties

Compound Name2-methylsulfanyl-3-phenyl-N-[3-(pyrrolidine-1-carbonyl)phenyl]imidazole-4-carboxamide
PubChem CID30875130
Molecular FormulaC22H22N4O2S
Molecular Weight406.51 g/mol
Exact Mass406.15
IUPAC Name2-methylsulfanyl-3-phenyl-N-[3-(pyrrolidine-1-carbonyl)phenyl]imidazole-4-carboxamide
SMILESCSc1ncc(C(=O)Nc2cccc(C(=O)N3CCCC3)c2)n1-c1ccccc1
InChIInChI=1S/C22H22N4O2S/c1-29-22-23-15-19(26(22)18-10-3-2-4-11-18)20(27)24-17-9-7-8-16(14-17)21(28)25-12-5-6-13-25/h2-4,7-11,14-15H,5-6,12-13H2,1H3,(H,24,27)
InChIKeyKAWAVPRSCJYRNM-UHFFFAOYSA-N
XLogP4.08
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.51
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-methylsulfanyl-3-phenyl-N-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]imidazole-4-carboxamide
CID 46477193
2-methylsulfanyl-N-[3-(1,3-oxazol-5-yl)phenyl]-3-phenylimidazole-4-carboxamide
CID 55834750
N-[1-(3-acetamidophenyl)ethyl]-2-methylsulfanyl-3-phenylimidazole-4-carboxamide
CID 46402331
N-[3-(pyrrolidine-1-carbonyl)phenyl]pyridine-4-carboxamide
CID 25049788
N'-benzoyl-3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carbohydrazide
CID 30532232
N-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)-2-methylsulfanyl-3-phenylimidazole-4-carboxamide
CID 30035066
2-N-[3-(pyrrolidine-1-carbonyl)phenyl]pyridine-2,5-dicarboxamide
CID 86864818
N-(3-acetylphenyl)-3-(azepane-1-carbonyl)benzamide
CID 109056722
[4-(3-methoxyphenyl)piperazin-1-yl]-(2-methylsulfanyl-3-phenylimidazol-4-yl)methanone
CID 38601110
N-[3-[[2-[3-(pyrrolidine-1-carbonyl)anilino]acetyl]amino]phenyl]benzamide
CID 54841067
N-[3-(cyclopropylsulfamoyl)phenyl]-3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxamide
CID 33311148
[4-[(S)-hydroxy(phenyl)methyl]piperidin-1-yl]-(2-methylsulfanyl-3-phenylimidazol-4-yl)methanone
CID 31060142

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-3-phenyl-N-[3-(pyrrolidine-1-carbonyl)phenyl]imidazole-4-carboxamide?
The IUPAC name of 2-methylsulfanyl-3-phenyl-N-[3-(pyrrolidine-1-carbonyl)phenyl]imidazole-4-carboxamide (CID 30875130) is 2-methylsulfanyl-3-phenyl-N-[3-(pyrrolidine-1-carbonyl)phenyl]imidazole-4-carboxamide.
What is the SMILES notation for 2-methylsulfanyl-3-phenyl-N-[3-(pyrrolidine-1-carbonyl)phenyl]imidazole-4-carboxamide?
The canonical SMILES for 2-methylsulfanyl-3-phenyl-N-[3-(pyrrolidine-1-carbonyl)phenyl]imidazole-4-carboxamide is CSc1ncc(C(=O)Nc2cccc(C(=O)N3CCCC3)c2)n1-c1ccccc1.
What is the InChIKey of 2-methylsulfanyl-3-phenyl-N-[3-(pyrrolidine-1-carbonyl)phenyl]imidazole-4-carboxamide?
The InChIKey is KAWAVPRSCJYRNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O2S/c1-29-22-23-15-19(26(22)18-10-3-2-4-11-18)20(27)24-17-9-7-8-16(14-17)21(28)25-12-5-6-13-25/h2-4,7-11,14-15H,5-6,12-13H2,1H3,(H,24,27).
What are the key properties of 2-methylsulfanyl-3-phenyl-N-[3-(pyrrolidine-1-carbonyl)phenyl]imidazole-4-carboxamide?
2-methylsulfanyl-3-phenyl-N-[3-(pyrrolidine-1-carbonyl)phenyl]imidazole-4-carboxamide has a molecular weight of 406.51 g/mol, XLogP of 4.08, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-3-phenyl-N-[3-(pyrrolidine-1-carbonyl)phenyl]imidazole-4-carboxamide is sourced from PubChem (CID 30875130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).