3-tert-butyl-1-(2-methoxyethyl)-1-[[2-[(3-methylphenyl)methylsulfonyl]-3-(2-methylpropyl)imidazol-4-yl]methyl]urea

C24H38N4O4S — CID 83287438

IUPAC3-tert-butyl-1-(2-methoxyethyl)-1-[[2-[(3-methylphenyl)methylsulfonyl]-3-(2-methylpropyl)imidazol-4-yl]methyl]urea
SMILESCOCCN(Cc1cnc(S(=O)(=O)Cc2cccc(C)c2)n1CC(C)C)C(=O)NC(C)(C)C
InChIInChI=1S/C24H38N4O4S/c1-18(2)15-28-21(16-27(11-12-32-7)22(29)26-24(4,5)6)14-25-23(28)33(30,31)17-20-10-8-9-19(3)13-20/h8-10,13-14,18H,11-12,15-17H2,1-7H3,(H,26,29)
InChIKeyOBHQHFCANUWSIR-UHFFFAOYSA-N
MW478.66 g/mol
LogP3.78
Rot. Bonds10

About 3-tert-butyl-1-(2-methoxyethyl)-1-[[2-[(3-methylphenyl)methylsulfonyl]-3-(2-methylpropyl)imidazol-4-yl]methyl]urea

3-tert-butyl-1-(2-methoxyethyl)-1-[[2-[(3-methylphenyl)methylsulfonyl]-3-(2-methylpropyl)imidazol-4-yl]methyl]urea (PubChem CID 83287438) has the molecular formula C24H38N4O4S and a molecular weight of 478.66 g/mol. Its IUPAC name is 3-tert-butyl-1-(2-methoxyethyl)-1-[[2-[(3-methylphenyl)methylsulfonyl]-3-(2-methylpropyl)imidazol-4-yl]methyl]urea.

Molecular Properties

Compound Name3-tert-butyl-1-(2-methoxyethyl)-1-[[2-[(3-methylphenyl)methylsulfonyl]-3-(2-methylpropyl)imidazol-4-yl]methyl]urea
PubChem CID83287438
Molecular FormulaC24H38N4O4S
Molecular Weight478.66 g/mol
Exact Mass478.26
IUPAC Name3-tert-butyl-1-(2-methoxyethyl)-1-[[2-[(3-methylphenyl)methylsulfonyl]-3-(2-methylpropyl)imidazol-4-yl]methyl]urea
SMILESCOCCN(Cc1cnc(S(=O)(=O)Cc2cccc(C)c2)n1CC(C)C)C(=O)NC(C)(C)C
InChIInChI=1S/C24H38N4O4S/c1-18(2)15-28-21(16-27(11-12-32-7)22(29)26-24(4,5)6)14-25-23(28)33(30,31)17-20-10-8-9-19(3)13-20/h8-10,13-14,18H,11-12,15-17H2,1-7H3,(H,26,29)
InChIKeyOBHQHFCANUWSIR-UHFFFAOYSA-N
XLogP3.78
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.66
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2-methoxyethyl)-N-[[2-[(3-methylphenyl)methylsulfonyl]-3-(2-methylpropyl)imidazol-4-yl]methyl]cyclopropanecarboxamide
CID 83287436
2-methyl-N-[[2-[(3-methylphenyl)methylsulfonyl]-3-(2-methylpropyl)imidazol-4-yl]methyl]-N-(2-methylpropyl)propanamide
CID 83287398
N-[[2-[(3-chlorophenyl)methylsulfonyl]-3-(2-methylpropyl)imidazol-4-yl]methyl]-N-(2-methoxyethyl)-2-phenylacetamide
CID 42824301
3-methyl-N-[[2-[(3-methylphenyl)methylsulfonyl]-3-(2-methylpropyl)imidazol-4-yl]methyl]-N-propan-2-ylbutanamide
CID 83287392
2-methyl-N-[[2-[(3-methylphenyl)methylsulfonyl]-3-(2-methylpropyl)imidazol-4-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 93148132
N-cyclopropyl-2-methyl-N-[[2-[(3-methylphenyl)methylsulfonyl]-3-(2-methylpropyl)imidazol-4-yl]methyl]benzamide
CID 83280546
1-[[2-[(3-methylphenyl)methylsulfonyl]-3-(2-methylpropyl)imidazol-4-yl]methyl]-1-[[(2S)-oxolan-2-yl]methyl]-3-propan-2-ylthiourea
CID 93148242
3-ethyl-1-[[2-[(3-methylphenyl)methylsulfonyl]-3-(2-methylpropyl)imidazol-4-yl]methyl]-1-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 93148241
3-tert-butyl-1-[[2-[(3-chlorophenyl)methylsulfonyl]-3-propan-2-ylimidazol-4-yl]methyl]-1-[2-(dimethylamino)ethyl]urea
CID 83283050
N-[[3-benzyl-2-[(4-methylphenyl)methylsulfonyl]imidazol-4-yl]methyl]-N-(2-methoxyethyl)cyclopropanecarboxamide
CID 83287531
N-[(3-benzyl-2-benzylsulfonylimidazol-4-yl)methyl]-3-fluoro-N-(2-methoxyethyl)benzamide
CID 42825484
3-chloro-N-(cyclopropylmethyl)-N-[[2-[(3-methoxyphenyl)methylsulfonyl]-3-(2-methylpropyl)imidazol-4-yl]methyl]benzamide
CID 83280511

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1-(2-methoxyethyl)-1-[[2-[(3-methylphenyl)methylsulfonyl]-3-(2-methylpropyl)imidazol-4-yl]methyl]urea?
The IUPAC name of 3-tert-butyl-1-(2-methoxyethyl)-1-[[2-[(3-methylphenyl)methylsulfonyl]-3-(2-methylpropyl)imidazol-4-yl]methyl]urea (CID 83287438) is 3-tert-butyl-1-(2-methoxyethyl)-1-[[2-[(3-methylphenyl)methylsulfonyl]-3-(2-methylpropyl)imidazol-4-yl]methyl]urea.
What is the SMILES notation for 3-tert-butyl-1-(2-methoxyethyl)-1-[[2-[(3-methylphenyl)methylsulfonyl]-3-(2-methylpropyl)imidazol-4-yl]methyl]urea?
The canonical SMILES for 3-tert-butyl-1-(2-methoxyethyl)-1-[[2-[(3-methylphenyl)methylsulfonyl]-3-(2-methylpropyl)imidazol-4-yl]methyl]urea is COCCN(Cc1cnc(S(=O)(=O)Cc2cccc(C)c2)n1CC(C)C)C(=O)NC(C)(C)C.
What is the InChIKey of 3-tert-butyl-1-(2-methoxyethyl)-1-[[2-[(3-methylphenyl)methylsulfonyl]-3-(2-methylpropyl)imidazol-4-yl]methyl]urea?
The InChIKey is OBHQHFCANUWSIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38N4O4S/c1-18(2)15-28-21(16-27(11-12-32-7)22(29)26-24(4,5)6)14-25-23(28)33(30,31)17-20-10-8-9-19(3)13-20/h8-10,13-14,18H,11-12,15-17H2,1-7H3,(H,26,29).
What are the key properties of 3-tert-butyl-1-(2-methoxyethyl)-1-[[2-[(3-methylphenyl)methylsulfonyl]-3-(2-methylpropyl)imidazol-4-yl]methyl]urea?
3-tert-butyl-1-(2-methoxyethyl)-1-[[2-[(3-methylphenyl)methylsulfonyl]-3-(2-methylpropyl)imidazol-4-yl]methyl]urea has a molecular weight of 478.66 g/mol, XLogP of 3.78, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1-(2-methoxyethyl)-1-[[2-[(3-methylphenyl)methylsulfonyl]-3-(2-methylpropyl)imidazol-4-yl]methyl]urea is sourced from PubChem (CID 83287438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).