1-(4-methylsulfonylphenyl)-3-[3-(2-morpholin-4-yl-5-pyridin-4-yl-1H-imidazol-4-yl)phenyl]urea

C26H26N6O4S — CID 90326716

IUPAC1-(4-methylsulfonylphenyl)-3-[3-(2-morpholin-4-yl-5-pyridin-4-yl-1H-imidazol-4-yl)phenyl]urea
SMILESCS(=O)(=O)c1ccc(NC(=O)Nc2cccc(-c3nc(N4CCOCC4)[nH]c3-c3ccncc3)c2)cc1
InChIInChI=1S/C26H26N6O4S/c1-37(34,35)22-7-5-20(6-8-22)28-26(33)29-21-4-2-3-19(17-21)24-23(18-9-11-27-12-10-18)30-25(31-24)32-13-15-36-16-14-32/h2-12,17H,13-16H2,1H3,(H,30,31)(H2,28,29,33)
InChIKeyIKHVPFZVZGQLSM-UHFFFAOYSA-N
MW518.60 g/mol
LogP4.02
Rot. Bonds6

About 1-(4-methylsulfonylphenyl)-3-[3-(2-morpholin-4-yl-5-pyridin-4-yl-1H-imidazol-4-yl)phenyl]urea

1-(4-methylsulfonylphenyl)-3-[3-(2-morpholin-4-yl-5-pyridin-4-yl-1H-imidazol-4-yl)phenyl]urea (PubChem CID 90326716) has the molecular formula C26H26N6O4S and a molecular weight of 518.60 g/mol. Its IUPAC name is 1-(4-methylsulfonylphenyl)-3-[3-(2-morpholin-4-yl-5-pyridin-4-yl-1H-imidazol-4-yl)phenyl]urea.

Molecular Properties

Compound Name1-(4-methylsulfonylphenyl)-3-[3-(2-morpholin-4-yl-5-pyridin-4-yl-1H-imidazol-4-yl)phenyl]urea
PubChem CID90326716
Molecular FormulaC26H26N6O4S
Molecular Weight518.60 g/mol
Exact Mass518.17
IUPAC Name1-(4-methylsulfonylphenyl)-3-[3-(2-morpholin-4-yl-5-pyridin-4-yl-1H-imidazol-4-yl)phenyl]urea
SMILESCS(=O)(=O)c1ccc(NC(=O)Nc2cccc(-c3nc(N4CCOCC4)[nH]c3-c3ccncc3)c2)cc1
InChIInChI=1S/C26H26N6O4S/c1-37(34,35)22-7-5-20(6-8-22)28-26(33)29-21-4-2-3-19(17-21)24-23(18-9-11-27-12-10-18)30-25(31-24)32-13-15-36-16-14-32/h2-12,17H,13-16H2,1H3,(H,30,31)(H2,28,29,33)
InChIKeyIKHVPFZVZGQLSM-UHFFFAOYSA-N
XLogP4.02
TPSA129.31 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.60
LogP ≤ 54.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylsulfonylphenyl)-3-[3-(2-morpholin-4-yl-5-pyridin-4-yl-1H-imidazol-4-yl)phenyl]urea?
The IUPAC name of 1-(4-methylsulfonylphenyl)-3-[3-(2-morpholin-4-yl-5-pyridin-4-yl-1H-imidazol-4-yl)phenyl]urea (CID 90326716) is 1-(4-methylsulfonylphenyl)-3-[3-(2-morpholin-4-yl-5-pyridin-4-yl-1H-imidazol-4-yl)phenyl]urea.
What is the SMILES notation for 1-(4-methylsulfonylphenyl)-3-[3-(2-morpholin-4-yl-5-pyridin-4-yl-1H-imidazol-4-yl)phenyl]urea?
The canonical SMILES for 1-(4-methylsulfonylphenyl)-3-[3-(2-morpholin-4-yl-5-pyridin-4-yl-1H-imidazol-4-yl)phenyl]urea is CS(=O)(=O)c1ccc(NC(=O)Nc2cccc(-c3nc(N4CCOCC4)[nH]c3-c3ccncc3)c2)cc1.
What is the InChIKey of 1-(4-methylsulfonylphenyl)-3-[3-(2-morpholin-4-yl-5-pyridin-4-yl-1H-imidazol-4-yl)phenyl]urea?
The InChIKey is IKHVPFZVZGQLSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N6O4S/c1-37(34,35)22-7-5-20(6-8-22)28-26(33)29-21-4-2-3-19(17-21)24-23(18-9-11-27-12-10-18)30-25(31-24)32-13-15-36-16-14-32/h2-12,17H,13-16H2,1H3,(H,30,31)(H2,28,29,33).
What are the key properties of 1-(4-methylsulfonylphenyl)-3-[3-(2-morpholin-4-yl-5-pyridin-4-yl-1H-imidazol-4-yl)phenyl]urea?
1-(4-methylsulfonylphenyl)-3-[3-(2-morpholin-4-yl-5-pyridin-4-yl-1H-imidazol-4-yl)phenyl]urea has a molecular weight of 518.60 g/mol, XLogP of 4.02, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylsulfonylphenyl)-3-[3-(2-morpholin-4-yl-5-pyridin-4-yl-1H-imidazol-4-yl)phenyl]urea is sourced from PubChem (CID 90326716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).