1-(3,5-dimethyl-1-adamantyl)-3-[[3-(3-fluorophenyl)-1,2-oxazol-5-yl]methyl]urea

C23H28FN3O2 — CID 122195471

IUPAC1-(3,5-dimethyl-1-adamantyl)-3-[[3-(3-fluorophenyl)-1,2-oxazol-5-yl]methyl]urea
SMILESCC12CC3CC(C)(C1)CC(NC(=O)NCc1cc(-c4cccc(F)c4)no1)(C3)C2
InChIInChI=1S/C23H28FN3O2/c1-21-8-15-9-22(2,12-21)14-23(10-15,13-21)26-20(28)25-11-18-7-19(27-29-18)16-4-3-5-17(24)6-16/h3-7,15H,8-14H2,1-2H3,(H2,25,26,28)
InChIKeyCVLZTENRROIXAR-UHFFFAOYSA-N
MW397.49 g/mol
LogP5.03
Rot. Bonds4

About 1-(3,5-dimethyl-1-adamantyl)-3-[[3-(3-fluorophenyl)-1,2-oxazol-5-yl]methyl]urea

1-(3,5-dimethyl-1-adamantyl)-3-[[3-(3-fluorophenyl)-1,2-oxazol-5-yl]methyl]urea (PubChem CID 122195471) has the molecular formula C23H28FN3O2 and a molecular weight of 397.49 g/mol. Its IUPAC name is 1-(3,5-dimethyl-1-adamantyl)-3-[[3-(3-fluorophenyl)-1,2-oxazol-5-yl]methyl]urea.

Molecular Properties

Compound Name1-(3,5-dimethyl-1-adamantyl)-3-[[3-(3-fluorophenyl)-1,2-oxazol-5-yl]methyl]urea
PubChem CID122195471
Molecular FormulaC23H28FN3O2
Molecular Weight397.49 g/mol
Exact Mass397.22
IUPAC Name1-(3,5-dimethyl-1-adamantyl)-3-[[3-(3-fluorophenyl)-1,2-oxazol-5-yl]methyl]urea
SMILESCC12CC3CC(C)(C1)CC(NC(=O)NCc1cc(-c4cccc(F)c4)no1)(C3)C2
InChIInChI=1S/C23H28FN3O2/c1-21-8-15-9-22(2,12-21)14-23(10-15,13-21)26-20(28)25-11-18-7-19(27-29-18)16-4-3-5-17(24)6-16/h3-7,15H,8-14H2,1-2H3,(H2,25,26,28)
InChIKeyCVLZTENRROIXAR-UHFFFAOYSA-N
XLogP5.03
TPSA67.16 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.49
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[3-(3-fluorophenyl)-1,2-oxazol-5-yl]methyl]-2,7-dioxo-1,3-diazepane-4-carboxamide
CID 122557570
N-[[3-(3-fluorophenyl)-1,2-oxazol-5-yl]methyl]-2-(2,2,3,3-tetrafluoropropoxy)acetamide
CID 91795512
2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[[3-(3-fluorophenyl)-1,2-oxazol-5-yl]methyl]acetamide
CID 131904014
1-(3-chlorophenyl)-3-[(3R,5R)-3,5-dimethyl-1-adamantyl]urea
CID 98157418
(3,5-dimethyl-1-adamantyl)-(3-fluorophenyl)methanone
CID 79995520
N-[[3-(3-fluorophenyl)-1,2-oxazol-5-yl]methyl]-1-piperidin-1-ylpropan-2-amine
CID 122571033
N-[[3-(3-bromophenyl)-1,2-oxazol-5-yl]methyl]cyclopenta-1,3-diene-1-carboxamide
CID 130347905
N-[[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl]-2-[(3R)-pyrrolidin-3-yl]acetamide
CID 125173596
1-[[3-(3-chlorophenyl)-1,2-oxazol-5-yl]methyl]-3-(pyridin-3-ylmethyl)urea
CID 46949495
1-[[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-[(3S)-2-oxoazepan-3-yl]urea
CID 124888924
(10S,13S,16S)-N-[[3-(3-fluorophenyl)-1,2-oxazol-5-yl]methyl]-6-hydroxy-13-methyl-8,11,14-trioxo-10-propan-2-yl-2-oxa-9,12,15-triazatricyclo[16.2.2.13,7]tricosa-1(20),3(23),4,6,18,21-hexaene-16-carboxamide
CID 166622253
1-cyclopropyl-3-[[3-[3-fluoro-5-(trifluoromethoxy)phenyl]-1,2-oxazol-5-yl]methyl]urea
CID 165119473

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethyl-1-adamantyl)-3-[[3-(3-fluorophenyl)-1,2-oxazol-5-yl]methyl]urea?
The IUPAC name of 1-(3,5-dimethyl-1-adamantyl)-3-[[3-(3-fluorophenyl)-1,2-oxazol-5-yl]methyl]urea (CID 122195471) is 1-(3,5-dimethyl-1-adamantyl)-3-[[3-(3-fluorophenyl)-1,2-oxazol-5-yl]methyl]urea.
What is the SMILES notation for 1-(3,5-dimethyl-1-adamantyl)-3-[[3-(3-fluorophenyl)-1,2-oxazol-5-yl]methyl]urea?
The canonical SMILES for 1-(3,5-dimethyl-1-adamantyl)-3-[[3-(3-fluorophenyl)-1,2-oxazol-5-yl]methyl]urea is CC12CC3CC(C)(C1)CC(NC(=O)NCc1cc(-c4cccc(F)c4)no1)(C3)C2.
What is the InChIKey of 1-(3,5-dimethyl-1-adamantyl)-3-[[3-(3-fluorophenyl)-1,2-oxazol-5-yl]methyl]urea?
The InChIKey is CVLZTENRROIXAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FN3O2/c1-21-8-15-9-22(2,12-21)14-23(10-15,13-21)26-20(28)25-11-18-7-19(27-29-18)16-4-3-5-17(24)6-16/h3-7,15H,8-14H2,1-2H3,(H2,25,26,28).
What are the key properties of 1-(3,5-dimethyl-1-adamantyl)-3-[[3-(3-fluorophenyl)-1,2-oxazol-5-yl]methyl]urea?
1-(3,5-dimethyl-1-adamantyl)-3-[[3-(3-fluorophenyl)-1,2-oxazol-5-yl]methyl]urea has a molecular weight of 397.49 g/mol, XLogP of 5.03, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethyl-1-adamantyl)-3-[[3-(3-fluorophenyl)-1,2-oxazol-5-yl]methyl]urea is sourced from PubChem (CID 122195471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).