N-[[3-(butan-2-ylcarbamoyl)phenyl]methyl]-2-methylsulfanyl-3-phenylimidazole-4-carboxamide

C23H26N4O2S — CID 55798083

IUPACN-[[3-(butan-2-ylcarbamoyl)phenyl]methyl]-2-methylsulfanyl-3-phenylimidazole-4-carboxamide
SMILESCCC(C)NC(=O)c1cccc(CNC(=O)c2cnc(SC)n2-c2ccccc2)c1
InChIInChI=1S/C23H26N4O2S/c1-4-16(2)26-21(28)18-10-8-9-17(13-18)14-24-22(29)20-15-25-23(30-3)27(20)19-11-6-5-7-12-19/h5-13,15-16H,4,14H2,1-3H3,(H,24,29)(H,26,28)
InChIKeyNYTFPCSICIBPJT-UHFFFAOYSA-N
MW422.55 g/mol
LogP4.05
Rot. Bonds8

About N-[[3-(butan-2-ylcarbamoyl)phenyl]methyl]-2-methylsulfanyl-3-phenylimidazole-4-carboxamide

N-[[3-(butan-2-ylcarbamoyl)phenyl]methyl]-2-methylsulfanyl-3-phenylimidazole-4-carboxamide (PubChem CID 55798083) has the molecular formula C23H26N4O2S and a molecular weight of 422.55 g/mol. Its IUPAC name is N-[[3-(butan-2-ylcarbamoyl)phenyl]methyl]-2-methylsulfanyl-3-phenylimidazole-4-carboxamide.

Molecular Properties

Compound NameN-[[3-(butan-2-ylcarbamoyl)phenyl]methyl]-2-methylsulfanyl-3-phenylimidazole-4-carboxamide
PubChem CID55798083
Molecular FormulaC23H26N4O2S
Molecular Weight422.55 g/mol
Exact Mass422.18
IUPAC NameN-[[3-(butan-2-ylcarbamoyl)phenyl]methyl]-2-methylsulfanyl-3-phenylimidazole-4-carboxamide
SMILESCCC(C)NC(=O)c1cccc(CNC(=O)c2cnc(SC)n2-c2ccccc2)c1
InChIInChI=1S/C23H26N4O2S/c1-4-16(2)26-21(28)18-10-8-9-17(13-18)14-24-22(29)20-15-25-23(30-3)27(20)19-11-6-5-7-12-19/h5-13,15-16H,4,14H2,1-3H3,(H,24,29)(H,26,28)
InChIKeyNYTFPCSICIBPJT-UHFFFAOYSA-N
XLogP4.05
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.55
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-butan-2-yl-2-methylsulfanyl-3-phenylimidazole-4-carboxamide
CID 46813286
2-methylsulfanyl-3-phenyl-N-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]imidazole-4-carboxamide
CID 46477193
N-[[3-(butan-2-ylcarbamoyl)phenyl]methyl]-5-fluoropyrimidine-2-carboxamide
CID 166272217
1-benzyl-N-[[3-(butan-2-ylcarbamoyl)phenyl]methyl]pyrazole-4-carboxamide
CID 86996216
N-[(2S)-butan-2-yl]-3-[[[(2S)-2-methylbutanoyl]amino]methyl]benzamide
CID 94180645
N-butan-2-yl-3-[(3-phenylpropanoylamino)methyl]benzamide
CID 47043715
N-[[3-(butan-2-ylcarbamoyl)phenyl]methyl]-2-iodo-3-methylbenzamide
CID 55749335
N-[[3-(butan-2-ylcarbamoyl)phenyl]methyl]-1-(3-chlorophenyl)-5-propan-2-ylpyrazole-4-carboxamide
CID 55798341
3-[[(4-aminobenzoyl)amino]methyl]-N-butan-2-ylbenzamide;hydrochloride
CID 119719732
3-[(3-aminopropanoylamino)methyl]-N-butan-2-ylbenzamide
CID 119287321
3-[[[(2R)-2-aminopropanoyl]amino]methyl]-N-butan-2-ylbenzamide;hydrochloride
CID 119287336
N-butan-2-yl-3-[[[3-(trifluoromethyl)benzoyl]amino]methyl]benzamide
CID 55749265

Frequently Asked Questions

What is the IUPAC name of N-[[3-(butan-2-ylcarbamoyl)phenyl]methyl]-2-methylsulfanyl-3-phenylimidazole-4-carboxamide?
The IUPAC name of N-[[3-(butan-2-ylcarbamoyl)phenyl]methyl]-2-methylsulfanyl-3-phenylimidazole-4-carboxamide (CID 55798083) is N-[[3-(butan-2-ylcarbamoyl)phenyl]methyl]-2-methylsulfanyl-3-phenylimidazole-4-carboxamide.
What is the SMILES notation for N-[[3-(butan-2-ylcarbamoyl)phenyl]methyl]-2-methylsulfanyl-3-phenylimidazole-4-carboxamide?
The canonical SMILES for N-[[3-(butan-2-ylcarbamoyl)phenyl]methyl]-2-methylsulfanyl-3-phenylimidazole-4-carboxamide is CCC(C)NC(=O)c1cccc(CNC(=O)c2cnc(SC)n2-c2ccccc2)c1.
What is the InChIKey of N-[[3-(butan-2-ylcarbamoyl)phenyl]methyl]-2-methylsulfanyl-3-phenylimidazole-4-carboxamide?
The InChIKey is NYTFPCSICIBPJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O2S/c1-4-16(2)26-21(28)18-10-8-9-17(13-18)14-24-22(29)20-15-25-23(30-3)27(20)19-11-6-5-7-12-19/h5-13,15-16H,4,14H2,1-3H3,(H,24,29)(H,26,28).
What are the key properties of N-[[3-(butan-2-ylcarbamoyl)phenyl]methyl]-2-methylsulfanyl-3-phenylimidazole-4-carboxamide?
N-[[3-(butan-2-ylcarbamoyl)phenyl]methyl]-2-methylsulfanyl-3-phenylimidazole-4-carboxamide has a molecular weight of 422.55 g/mol, XLogP of 4.05, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(butan-2-ylcarbamoyl)phenyl]methyl]-2-methylsulfanyl-3-phenylimidazole-4-carboxamide is sourced from PubChem (CID 55798083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).