[4-(1-adamantyl)piperazin-1-yl]-[4-(2-chlorophenyl)-5-methyl-1,2-oxazol-3-yl]methanone

C25H30ClN3O2 — CID 3805317

IUPAC[4-(1-adamantyl)piperazin-1-yl]-[4-(2-chlorophenyl)-5-methyl-1,2-oxazol-3-yl]methanone
SMILESCc1onc(C(=O)N2CCN(C34CC5CC(CC(C5)C3)C4)CC2)c1-c1ccccc1Cl
InChIInChI=1S/C25H30ClN3O2/c1-16-22(20-4-2-3-5-21(20)26)23(27-31-16)24(30)28-6-8-29(9-7-28)25-13-17-10-18(14-25)12-19(11-17)15-25/h2-5,17-19H,6-15H2,1H3
InChIKeyHKXCDWJGEAFJLO-UHFFFAOYSA-N
MW439.99 g/mol
LogP5.03
Rot. Bonds3

About [4-(1-adamantyl)piperazin-1-yl]-[4-(2-chlorophenyl)-5-methyl-1,2-oxazol-3-yl]methanone

[4-(1-adamantyl)piperazin-1-yl]-[4-(2-chlorophenyl)-5-methyl-1,2-oxazol-3-yl]methanone (PubChem CID 3805317) has the molecular formula C25H30ClN3O2 and a molecular weight of 439.99 g/mol. Its IUPAC name is [4-(1-adamantyl)piperazin-1-yl]-[4-(2-chlorophenyl)-5-methyl-1,2-oxazol-3-yl]methanone.

Molecular Properties

Compound Name[4-(1-adamantyl)piperazin-1-yl]-[4-(2-chlorophenyl)-5-methyl-1,2-oxazol-3-yl]methanone
PubChem CID3805317
Molecular FormulaC25H30ClN3O2
Molecular Weight439.99 g/mol
Exact Mass439.20
IUPAC Name[4-(1-adamantyl)piperazin-1-yl]-[4-(2-chlorophenyl)-5-methyl-1,2-oxazol-3-yl]methanone
SMILESCc1onc(C(=O)N2CCN(C34CC5CC(CC(C5)C3)C4)CC2)c1-c1ccccc1Cl
InChIInChI=1S/C25H30ClN3O2/c1-16-22(20-4-2-3-5-21(20)26)23(27-31-16)24(30)28-6-8-29(9-7-28)25-13-17-10-18(14-25)12-19(11-17)15-25/h2-5,17-19H,6-15H2,1H3
InChIKeyHKXCDWJGEAFJLO-UHFFFAOYSA-N
XLogP5.03
TPSA49.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.99
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[4-(1-adamantyl)piperazin-1-yl]-(5-propan-2-yl-1,2-oxazol-3-yl)methanone
CID 56904026
[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-pyrrolidin-1-ylmethanone
CID 743641
[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-[4-(triazol-2-yl)piperidin-1-yl]methanone
CID 121164854
[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-(4-phenylpiperazin-1-yl)methanone
CID 1050462
1-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-4-hydroxypiperidine-4-carboxylic acid
CID 119251237
[5-(2-chlorophenyl)-1,2-oxazol-3-yl]-[(2S)-2-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolidin-1-yl]methanone
CID 92893519
[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-[4-(oxolan-3-ylmethyl)piperazin-1-yl]methanone
CID 102554978
1-[4-[4-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]piperazin-1-yl]phenyl]ethanone
CID 1247458
2-[4-(1-adamantyl)piperazin-1-yl]-N-(2-chlorophenyl)acetamide
CID 17349385
[1-[5-(2-chlorophenyl)-1,2-oxazole-3-carbonyl]piperidin-4-yl]-(2-methylpyrazol-3-yl)methanone
CID 95799609
[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-(1-oxa-8-azaspiro[4.5]decan-8-yl)methanone
CID 56872743
1-[5-(2-chlorophenyl)-1,2-oxazole-3-carbonyl]-3-methylpyrrolidine-3-carboxylic acid
CID 119256257

Frequently Asked Questions

What is the IUPAC name of [4-(1-adamantyl)piperazin-1-yl]-[4-(2-chlorophenyl)-5-methyl-1,2-oxazol-3-yl]methanone?
The IUPAC name of [4-(1-adamantyl)piperazin-1-yl]-[4-(2-chlorophenyl)-5-methyl-1,2-oxazol-3-yl]methanone (CID 3805317) is [4-(1-adamantyl)piperazin-1-yl]-[4-(2-chlorophenyl)-5-methyl-1,2-oxazol-3-yl]methanone.
What is the SMILES notation for [4-(1-adamantyl)piperazin-1-yl]-[4-(2-chlorophenyl)-5-methyl-1,2-oxazol-3-yl]methanone?
The canonical SMILES for [4-(1-adamantyl)piperazin-1-yl]-[4-(2-chlorophenyl)-5-methyl-1,2-oxazol-3-yl]methanone is Cc1onc(C(=O)N2CCN(C34CC5CC(CC(C5)C3)C4)CC2)c1-c1ccccc1Cl.
What is the InChIKey of [4-(1-adamantyl)piperazin-1-yl]-[4-(2-chlorophenyl)-5-methyl-1,2-oxazol-3-yl]methanone?
The InChIKey is HKXCDWJGEAFJLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClN3O2/c1-16-22(20-4-2-3-5-21(20)26)23(27-31-16)24(30)28-6-8-29(9-7-28)25-13-17-10-18(14-25)12-19(11-17)15-25/h2-5,17-19H,6-15H2,1H3.
What are the key properties of [4-(1-adamantyl)piperazin-1-yl]-[4-(2-chlorophenyl)-5-methyl-1,2-oxazol-3-yl]methanone?
[4-(1-adamantyl)piperazin-1-yl]-[4-(2-chlorophenyl)-5-methyl-1,2-oxazol-3-yl]methanone has a molecular weight of 439.99 g/mol, XLogP of 5.03, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1-adamantyl)piperazin-1-yl]-[4-(2-chlorophenyl)-5-methyl-1,2-oxazol-3-yl]methanone is sourced from PubChem (CID 3805317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).