3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-1-[[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-1-methylurea

C17H22N6O4 — CID 118779355

IUPAC3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-1-[[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-1-methylurea
SMILESCOCCc1noc(CN(C)C(=O)Nc2ccc3c(c2)n(C)c(=O)n3C)n1
InChIInChI=1S/C17H22N6O4/c1-21(10-15-19-14(20-27-15)7-8-26-4)16(24)18-11-5-6-12-13(9-11)23(3)17(25)22(12)2/h5-6,9H,7-8,10H2,1-4H3,(H,18,24)
InChIKeyWTFUTMOULLVGRI-UHFFFAOYSA-N
MW374.40 g/mol
LogP1.11
Rot. Bonds6

About 3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-1-[[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-1-methylurea

3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-1-[[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-1-methylurea (PubChem CID 118779355) has the molecular formula C17H22N6O4 and a molecular weight of 374.40 g/mol. Its IUPAC name is 3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-1-[[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-1-methylurea.

Molecular Properties

Compound Name3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-1-[[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-1-methylurea
PubChem CID118779355
Molecular FormulaC17H22N6O4
Molecular Weight374.40 g/mol
Exact Mass374.17
IUPAC Name3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-1-[[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-1-methylurea
SMILESCOCCc1noc(CN(C)C(=O)Nc2ccc3c(c2)n(C)c(=O)n3C)n1
InChIInChI=1S/C17H22N6O4/c1-21(10-15-19-14(20-27-15)7-8-26-4)16(24)18-11-5-6-12-13(9-11)23(3)17(25)22(12)2/h5-6,9H,7-8,10H2,1-4H3,(H,18,24)
InChIKeyWTFUTMOULLVGRI-UHFFFAOYSA-N
XLogP1.11
TPSA107.42 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.40
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-1-[[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-1-methylurea?
The IUPAC name of 3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-1-[[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-1-methylurea (CID 118779355) is 3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-1-[[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-1-methylurea.
What is the SMILES notation for 3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-1-[[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-1-methylurea?
The canonical SMILES for 3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-1-[[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-1-methylurea is COCCc1noc(CN(C)C(=O)Nc2ccc3c(c2)n(C)c(=O)n3C)n1.
What is the InChIKey of 3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-1-[[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-1-methylurea?
The InChIKey is WTFUTMOULLVGRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N6O4/c1-21(10-15-19-14(20-27-15)7-8-26-4)16(24)18-11-5-6-12-13(9-11)23(3)17(25)22(12)2/h5-6,9H,7-8,10H2,1-4H3,(H,18,24).
What are the key properties of 3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-1-[[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-1-methylurea?
3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-1-[[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-1-methylurea has a molecular weight of 374.40 g/mol, XLogP of 1.11, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-1-[[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-1-methylurea is sourced from PubChem (CID 118779355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).