1-[(3-methyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-3-[(2-oxopiperidin-3-yl)methyl]urea

C12H20N4O3 — CID 154866453

IUPAC1-[(3-methyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-3-[(2-oxopiperidin-3-yl)methyl]urea
SMILESCC1=NOC(CNC(=O)NCC2CCCNC2=O)C1
InChIInChI=1S/C12H20N4O3/c1-8-5-10(19-16-8)7-15-12(18)14-6-9-3-2-4-13-11(9)17/h9-10H,2-7H2,1H3,(H,13,17)(H2,14,15,18)
InChIKeyAJGSWYXSJRKOCK-UHFFFAOYSA-N
MW268.32 g/mol
LogP-0.02
Rot. Bonds4

About 1-[(3-methyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-3-[(2-oxopiperidin-3-yl)methyl]urea

1-[(3-methyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-3-[(2-oxopiperidin-3-yl)methyl]urea (PubChem CID 154866453) has the molecular formula C12H20N4O3 and a molecular weight of 268.32 g/mol. Its IUPAC name is 1-[(3-methyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-3-[(2-oxopiperidin-3-yl)methyl]urea.

Molecular Properties

Compound Name1-[(3-methyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-3-[(2-oxopiperidin-3-yl)methyl]urea
PubChem CID154866453
Molecular FormulaC12H20N4O3
Molecular Weight268.32 g/mol
Exact Mass268.15
IUPAC Name1-[(3-methyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-3-[(2-oxopiperidin-3-yl)methyl]urea
SMILESCC1=NOC(CNC(=O)NCC2CCCNC2=O)C1
InChIInChI=1S/C12H20N4O3/c1-8-5-10(19-16-8)7-15-12(18)14-6-9-3-2-4-13-11(9)17/h9-10H,2-7H2,1H3,(H,13,17)(H2,14,15,18)
InChIKeyAJGSWYXSJRKOCK-UHFFFAOYSA-N
XLogP-0.02
TPSA91.82 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 5-0.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-methyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-3-[(2-oxopiperidin-3-yl)methyl]urea?
The IUPAC name of 1-[(3-methyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-3-[(2-oxopiperidin-3-yl)methyl]urea (CID 154866453) is 1-[(3-methyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-3-[(2-oxopiperidin-3-yl)methyl]urea.
What is the SMILES notation for 1-[(3-methyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-3-[(2-oxopiperidin-3-yl)methyl]urea?
The canonical SMILES for 1-[(3-methyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-3-[(2-oxopiperidin-3-yl)methyl]urea is CC1=NOC(CNC(=O)NCC2CCCNC2=O)C1.
What is the InChIKey of 1-[(3-methyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-3-[(2-oxopiperidin-3-yl)methyl]urea?
The InChIKey is AJGSWYXSJRKOCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O3/c1-8-5-10(19-16-8)7-15-12(18)14-6-9-3-2-4-13-11(9)17/h9-10H,2-7H2,1H3,(H,13,17)(H2,14,15,18).
What are the key properties of 1-[(3-methyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-3-[(2-oxopiperidin-3-yl)methyl]urea?
1-[(3-methyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-3-[(2-oxopiperidin-3-yl)methyl]urea has a molecular weight of 268.32 g/mol, XLogP of -0.02, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-methyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-3-[(2-oxopiperidin-3-yl)methyl]urea is sourced from PubChem (CID 154866453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).