1-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-3-[3-(methylsulfonylmethyl)phenyl]urea

C20H22N4O3S — CID 86871548

IUPAC1-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-3-[3-(methylsulfonylmethyl)phenyl]urea
SMILESCS(=O)(=O)Cc1cccc(NC(=O)NCc2cccc(Cn3ccnc3)c2)c1
InChIInChI=1S/C20H22N4O3S/c1-28(26,27)14-18-6-3-7-19(11-18)23-20(25)22-12-16-4-2-5-17(10-16)13-24-9-8-21-15-24/h2-11,15H,12-14H2,1H3,(H2,22,23,25)
InChIKeyBDKQKPCRNSEANQ-UHFFFAOYSA-N
MW398.49 g/mol
LogP2.80
Rot. Bonds7

About 1-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-3-[3-(methylsulfonylmethyl)phenyl]urea

1-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-3-[3-(methylsulfonylmethyl)phenyl]urea (PubChem CID 86871548) has the molecular formula C20H22N4O3S and a molecular weight of 398.49 g/mol. Its IUPAC name is 1-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-3-[3-(methylsulfonylmethyl)phenyl]urea.

Molecular Properties

Compound Name1-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-3-[3-(methylsulfonylmethyl)phenyl]urea
PubChem CID86871548
Molecular FormulaC20H22N4O3S
Molecular Weight398.49 g/mol
Exact Mass398.14
IUPAC Name1-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-3-[3-(methylsulfonylmethyl)phenyl]urea
SMILESCS(=O)(=O)Cc1cccc(NC(=O)NCc2cccc(Cn3ccnc3)c2)c1
InChIInChI=1S/C20H22N4O3S/c1-28(26,27)14-18-6-3-7-19(11-18)23-20(25)22-12-16-4-2-5-17(10-16)13-24-9-8-21-15-24/h2-11,15H,12-14H2,1H3,(H2,22,23,25)
InChIKeyBDKQKPCRNSEANQ-UHFFFAOYSA-N
XLogP2.80
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.49
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-3-[3-(methylsulfonylmethyl)phenyl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[3-[[3-(imidazol-1-ylmethyl)phenyl]methylcarbamoylamino]-4-methoxyphenyl]acetamide
CID 86987887
2-[[3-(imidazol-1-ylmethyl)phenyl]sulfamoyl]acetic acid
CID 43698229
1-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-3-[(1-methylpyrazol-4-yl)methyl]urea
CID 86831480
2-bromo-N-[3-(imidazol-1-ylmethyl)phenyl]acetamide
CID 63679875
2-amino-N-[3-(imidazol-1-ylmethyl)phenyl]propanamide
CID 43696854
1-(4-fluoro-2-methoxyphenyl)-3-[[3-(imidazol-1-ylmethyl)phenyl]methyl]urea
CID 86988568
1-[(2-fluorophenyl)methyl]-3-[[3-(imidazol-1-ylmethyl)phenyl]methyl]urea
CID 38273983
N-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
CID 36889509
(1R)-2,2-dichloro-N-[3-(imidazol-1-ylmethyl)phenyl]-1-methylcyclopropane-1-carboxamide
CID 32557435
2-(2,4-dichlorophenyl)-N-[3-(imidazol-1-ylmethyl)phenyl]acetamide
CID 32557297
N-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-2,5-dimethylpyrazole-3-carboxamide
CID 87033969
N-[3-(imidazol-1-ylmethyl)phenyl]-2-(prop-2-ynylamino)acetamide
CID 79287273

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-3-[3-(methylsulfonylmethyl)phenyl]urea?
The IUPAC name of 1-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-3-[3-(methylsulfonylmethyl)phenyl]urea (CID 86871548) is 1-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-3-[3-(methylsulfonylmethyl)phenyl]urea.
What is the SMILES notation for 1-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-3-[3-(methylsulfonylmethyl)phenyl]urea?
The canonical SMILES for 1-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-3-[3-(methylsulfonylmethyl)phenyl]urea is CS(=O)(=O)Cc1cccc(NC(=O)NCc2cccc(Cn3ccnc3)c2)c1.
What is the InChIKey of 1-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-3-[3-(methylsulfonylmethyl)phenyl]urea?
The InChIKey is BDKQKPCRNSEANQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O3S/c1-28(26,27)14-18-6-3-7-19(11-18)23-20(25)22-12-16-4-2-5-17(10-16)13-24-9-8-21-15-24/h2-11,15H,12-14H2,1H3,(H2,22,23,25).
What are the key properties of 1-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-3-[3-(methylsulfonylmethyl)phenyl]urea?
1-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-3-[3-(methylsulfonylmethyl)phenyl]urea has a molecular weight of 398.49 g/mol, XLogP of 2.80, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-3-[3-(methylsulfonylmethyl)phenyl]urea is sourced from PubChem (CID 86871548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).