1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-methyl-3-[4-(4-methylpiperidin-1-yl)phenyl]urea

C20H28N4O2 — CID 86987980

IUPAC1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-methyl-3-[4-(4-methylpiperidin-1-yl)phenyl]urea
SMILESCc1noc(C)c1CN(C)C(=O)Nc1ccc(N2CCC(C)CC2)cc1
InChIInChI=1S/C20H28N4O2/c1-14-9-11-24(12-10-14)18-7-5-17(6-8-18)21-20(25)23(4)13-19-15(2)22-26-16(19)3/h5-8,14H,9-13H2,1-4H3,(H,21,25)
InChIKeyRRZXXORFAJZZQB-UHFFFAOYSA-N
MW356.47 g/mol
LogP4.19
Rot. Bonds4

About 1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-methyl-3-[4-(4-methylpiperidin-1-yl)phenyl]urea

1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-methyl-3-[4-(4-methylpiperidin-1-yl)phenyl]urea (PubChem CID 86987980) has the molecular formula C20H28N4O2 and a molecular weight of 356.47 g/mol. Its IUPAC name is 1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-methyl-3-[4-(4-methylpiperidin-1-yl)phenyl]urea.

Molecular Properties

Compound Name1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-methyl-3-[4-(4-methylpiperidin-1-yl)phenyl]urea
PubChem CID86987980
Molecular FormulaC20H28N4O2
Molecular Weight356.47 g/mol
Exact Mass356.22
IUPAC Name1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-methyl-3-[4-(4-methylpiperidin-1-yl)phenyl]urea
SMILESCc1noc(C)c1CN(C)C(=O)Nc1ccc(N2CCC(C)CC2)cc1
InChIInChI=1S/C20H28N4O2/c1-14-9-11-24(12-10-14)18-7-5-17(6-8-18)21-20(25)23(4)13-19-15(2)22-26-16(19)3/h5-8,14H,9-13H2,1-4H3,(H,21,25)
InChIKeyRRZXXORFAJZZQB-UHFFFAOYSA-N
XLogP4.19
TPSA61.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-1-methylurea
CID 118764961
N-[3-[[(3,5-dimethyl-1,2-oxazol-4-yl)methyl-methylcarbamoyl]amino]-4-methylphenyl]cyclopropanecarboxamide
CID 55742389
3-(3-chlorophenyl)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-methylurea
CID 47172079
1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-(3-fluorophenyl)-1-methylurea
CID 47192595
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-(4-piperidin-1-ylphenyl)acetamide
CID 7922368
N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-methyl-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide
CID 55653108
N-(4-methylphenyl)-N'-[4-(4-methylpiperidin-1-yl)phenyl]oxamide
CID 108986754
1-benzyl-1-ethyl-3-[4-(4-methylpiperidin-1-yl)phenyl]urea
CID 108989048
N'-benzyl-N'-methyl-N-[4-(4-methylpiperidin-1-yl)phenyl]propanediamide
CID 108946159
3-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[2-(4-methylpiperidin-1-yl)pyrimidin-5-yl]propanamide
CID 122299713
2-[3-(dimethylamino)propylamino]-N-[4-(4-methylpiperidin-1-yl)phenyl]acetamide
CID 108995156
3-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-N-methyl-1-N-phenylpiperidine-1,3-dicarboxamide
CID 55621859

Frequently Asked Questions

What is the IUPAC name of 1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-methyl-3-[4-(4-methylpiperidin-1-yl)phenyl]urea?
The IUPAC name of 1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-methyl-3-[4-(4-methylpiperidin-1-yl)phenyl]urea (CID 86987980) is 1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-methyl-3-[4-(4-methylpiperidin-1-yl)phenyl]urea.
What is the SMILES notation for 1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-methyl-3-[4-(4-methylpiperidin-1-yl)phenyl]urea?
The canonical SMILES for 1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-methyl-3-[4-(4-methylpiperidin-1-yl)phenyl]urea is Cc1noc(C)c1CN(C)C(=O)Nc1ccc(N2CCC(C)CC2)cc1.
What is the InChIKey of 1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-methyl-3-[4-(4-methylpiperidin-1-yl)phenyl]urea?
The InChIKey is RRZXXORFAJZZQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O2/c1-14-9-11-24(12-10-14)18-7-5-17(6-8-18)21-20(25)23(4)13-19-15(2)22-26-16(19)3/h5-8,14H,9-13H2,1-4H3,(H,21,25).
What are the key properties of 1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-methyl-3-[4-(4-methylpiperidin-1-yl)phenyl]urea?
1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-methyl-3-[4-(4-methylpiperidin-1-yl)phenyl]urea has a molecular weight of 356.47 g/mol, XLogP of 4.19, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-methyl-3-[4-(4-methylpiperidin-1-yl)phenyl]urea is sourced from PubChem (CID 86987980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).