1-[3-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)phenyl]-3-(2,4,4-trimethylcyclohexyl)urea

C21H28N4O2 — CID 167875237

IUPAC1-[3-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)phenyl]-3-(2,4,4-trimethylcyclohexyl)urea
SMILESCC1CC(C)(C)CCC1NC(=O)Nc1cccc(-c2noc(C3CC3)n2)c1
InChIInChI=1S/C21H28N4O2/c1-13-12-21(2,3)10-9-17(13)23-20(26)22-16-6-4-5-15(11-16)18-24-19(27-25-18)14-7-8-14/h4-6,11,13-14,17H,7-10,12H2,1-3H3,(H2,22,23,26)
InChIKeyJJXQTXNSOMARLX-UHFFFAOYSA-N
MW368.48 g/mol
LogP4.95
Rot. Bonds4

About 1-[3-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)phenyl]-3-(2,4,4-trimethylcyclohexyl)urea

1-[3-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)phenyl]-3-(2,4,4-trimethylcyclohexyl)urea (PubChem CID 167875237) has the molecular formula C21H28N4O2 and a molecular weight of 368.48 g/mol. Its IUPAC name is 1-[3-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)phenyl]-3-(2,4,4-trimethylcyclohexyl)urea.

Molecular Properties

Compound Name1-[3-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)phenyl]-3-(2,4,4-trimethylcyclohexyl)urea
PubChem CID167875237
Molecular FormulaC21H28N4O2
Molecular Weight368.48 g/mol
Exact Mass368.22
IUPAC Name1-[3-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)phenyl]-3-(2,4,4-trimethylcyclohexyl)urea
SMILESCC1CC(C)(C)CCC1NC(=O)Nc1cccc(-c2noc(C3CC3)n2)c1
InChIInChI=1S/C21H28N4O2/c1-13-12-21(2,3)10-9-17(13)23-20(26)22-16-6-4-5-15(11-16)18-24-19(27-25-18)14-7-8-14/h4-6,11,13-14,17H,7-10,12H2,1-3H3,(H2,22,23,26)
InChIKeyJJXQTXNSOMARLX-UHFFFAOYSA-N
XLogP4.95
TPSA80.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[3-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)phenyl]-3-(2,4,4-trimethylcyclohexyl)urea with MolForge

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Launch Full Analysis

Related Compounds

1-tert-butyl-3-[3-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)phenyl]urea
CID 75379397
3-[[3-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)phenyl]carbamoylamino]propanoic acid
CID 122086534
1-[3-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)phenyl]-3-[(3R)-1-ethylpiperidin-3-yl]urea
CID 166301606
4-[[3-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)phenyl]carbamoylamino]-4-methylpentanoic acid
CID 122086537
4-chloro-N-[3-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)phenyl]benzamide
CID 53041742
4-bromo-N-[3-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)phenyl]benzamide
CID 53041739
N-[3-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)phenyl]oxane-4-carboxamide
CID 71856405
2-(4-acetamidophenyl)-N-[3-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)phenyl]acetamide
CID 53041723
N-[3-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)phenyl]-3,4-dimethoxybenzamide
CID 53041755
1-butan-2-yl-3-[3-(5-cyclohexyl-1,2,4-oxadiazol-3-yl)phenyl]urea
CID 50777719
1-[3-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)phenyl]-3-[1-(3,4-dimethoxybenzoyl)piperidin-4-yl]urea
CID 167785307
1-cyclopropyl-3-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]urea
CID 46321521

Frequently Asked Questions

What is the IUPAC name of 1-[3-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)phenyl]-3-(2,4,4-trimethylcyclohexyl)urea?
The IUPAC name of 1-[3-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)phenyl]-3-(2,4,4-trimethylcyclohexyl)urea (CID 167875237) is 1-[3-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)phenyl]-3-(2,4,4-trimethylcyclohexyl)urea.
What is the SMILES notation for 1-[3-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)phenyl]-3-(2,4,4-trimethylcyclohexyl)urea?
The canonical SMILES for 1-[3-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)phenyl]-3-(2,4,4-trimethylcyclohexyl)urea is CC1CC(C)(C)CCC1NC(=O)Nc1cccc(-c2noc(C3CC3)n2)c1.
What is the InChIKey of 1-[3-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)phenyl]-3-(2,4,4-trimethylcyclohexyl)urea?
The InChIKey is JJXQTXNSOMARLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O2/c1-13-12-21(2,3)10-9-17(13)23-20(26)22-16-6-4-5-15(11-16)18-24-19(27-25-18)14-7-8-14/h4-6,11,13-14,17H,7-10,12H2,1-3H3,(H2,22,23,26).
What are the key properties of 1-[3-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)phenyl]-3-(2,4,4-trimethylcyclohexyl)urea?
1-[3-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)phenyl]-3-(2,4,4-trimethylcyclohexyl)urea has a molecular weight of 368.48 g/mol, XLogP of 4.95, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)phenyl]-3-(2,4,4-trimethylcyclohexyl)urea is sourced from PubChem (CID 167875237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).