1-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-3-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]urea

C18H26N6O4S — CID 56518953

IUPAC1-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-3-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]urea
SMILESCc1nc(-c2cccc(NC(=O)NCCS(=O)(=O)N3CC(C)OC(C)C3)c2)n[nH]1
InChIInChI=1S/C18H26N6O4S/c1-12-10-24(11-13(2)28-12)29(26,27)8-7-19-18(25)21-16-6-4-5-15(9-16)17-20-14(3)22-23-17/h4-6,9,12-13H,7-8,10-11H2,1-3H3,(H2,19,21,25)(H,20,22,23)
InChIKeyDGJRHANFFOSXEI-UHFFFAOYSA-N
MW422.51 g/mol
LogP1.34
Rot. Bonds6

About 1-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-3-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]urea

1-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-3-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]urea (PubChem CID 56518953) has the molecular formula C18H26N6O4S and a molecular weight of 422.51 g/mol. Its IUPAC name is 1-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-3-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]urea.

Molecular Properties

Compound Name1-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-3-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]urea
PubChem CID56518953
Molecular FormulaC18H26N6O4S
Molecular Weight422.51 g/mol
Exact Mass422.17
IUPAC Name1-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-3-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]urea
SMILESCc1nc(-c2cccc(NC(=O)NCCS(=O)(=O)N3CC(C)OC(C)C3)c2)n[nH]1
InChIInChI=1S/C18H26N6O4S/c1-12-10-24(11-13(2)28-12)29(26,27)8-7-19-18(25)21-16-6-4-5-15(9-16)17-20-14(3)22-23-17/h4-6,9,12-13H,7-8,10-11H2,1-3H3,(H2,19,21,25)(H,20,22,23)
InChIKeyDGJRHANFFOSXEI-UHFFFAOYSA-N
XLogP1.34
TPSA129.31 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 51.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

1-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-3-(3,5-dimethylphenyl)urea
CID 55696542
1-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylethyl]-3-[3-(pyridin-4-ylmethoxy)phenyl]urea
CID 52531734
1-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-3-[4-(4-methyl-1,2,4-triazol-3-yl)phenyl]urea
CID 47041605
1-[3-(2-ethylimidazol-1-yl)propyl]-3-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]urea
CID 72924769
1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-3-[(1R)-1-[(2R)-oxolan-2-yl]ethyl]urea
CID 95571029
N-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-3-methylbenzamide
CID 42959769
1-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-3-[3-[(3-fluorophenyl)methoxy]phenyl]urea
CID 55834035
1-[[4-(dimethylsulfamoyl)phenyl]methyl]-3-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]urea
CID 56519718
1-[(4-benzylmorpholin-2-yl)methyl]-3-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]urea
CID 56519340
2-(cyclopropylamino)-N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]acetamide
CID 60928278
1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-3-[[5-[(2R)-oxolan-2-yl]-1,2,4-oxadiazol-3-yl]methyl]urea
CID 97453495
1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-3-(2-phenylbutyl)urea
CID 56518950

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-3-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]urea?
The IUPAC name of 1-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-3-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]urea (CID 56518953) is 1-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-3-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]urea.
What is the SMILES notation for 1-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-3-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]urea?
The canonical SMILES for 1-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-3-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]urea is Cc1nc(-c2cccc(NC(=O)NCCS(=O)(=O)N3CC(C)OC(C)C3)c2)n[nH]1.
What is the InChIKey of 1-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-3-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]urea?
The InChIKey is DGJRHANFFOSXEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N6O4S/c1-12-10-24(11-13(2)28-12)29(26,27)8-7-19-18(25)21-16-6-4-5-15(9-16)17-20-14(3)22-23-17/h4-6,9,12-13H,7-8,10-11H2,1-3H3,(H2,19,21,25)(H,20,22,23).
What are the key properties of 1-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-3-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]urea?
1-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-3-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]urea has a molecular weight of 422.51 g/mol, XLogP of 1.34, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-3-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]urea is sourced from PubChem (CID 56518953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).