[4-(adamantane-1-carbonyl)piperazin-1-yl]-(3-methylfuran-2-yl)methanone

C21H28N2O3 — CID 51292618

IUPAC[4-(adamantane-1-carbonyl)piperazin-1-yl]-(3-methylfuran-2-yl)methanone
SMILESCc1ccoc1C(=O)N1CCN(C(=O)C23CC4CC(CC(C4)C2)C3)CC1
InChIInChI=1S/C21H28N2O3/c1-14-2-7-26-18(14)19(24)22-3-5-23(6-4-22)20(25)21-11-15-8-16(12-21)10-17(9-15)13-21/h2,7,15-17H,3-6,8-13H2,1H3
InChIKeyYNBCCHVYSWXSFS-UHFFFAOYSA-N
MW356.47 g/mol
LogP3.09
Rot. Bonds2

About [4-(adamantane-1-carbonyl)piperazin-1-yl]-(3-methylfuran-2-yl)methanone

[4-(adamantane-1-carbonyl)piperazin-1-yl]-(3-methylfuran-2-yl)methanone (PubChem CID 51292618) has the molecular formula C21H28N2O3 and a molecular weight of 356.47 g/mol. Its IUPAC name is [4-(adamantane-1-carbonyl)piperazin-1-yl]-(3-methylfuran-2-yl)methanone.

Molecular Properties

Compound Name[4-(adamantane-1-carbonyl)piperazin-1-yl]-(3-methylfuran-2-yl)methanone
PubChem CID51292618
Molecular FormulaC21H28N2O3
Molecular Weight356.47 g/mol
Exact Mass356.21
IUPAC Name[4-(adamantane-1-carbonyl)piperazin-1-yl]-(3-methylfuran-2-yl)methanone
SMILESCc1ccoc1C(=O)N1CCN(C(=O)C23CC4CC(CC(C4)C2)C3)CC1
InChIInChI=1S/C21H28N2O3/c1-14-2-7-26-18(14)19(24)22-3-5-23(6-4-22)20(25)21-11-15-8-16(12-21)10-17(9-15)13-21/h2,7,15-17H,3-6,8-13H2,1H3
InChIKeyYNBCCHVYSWXSFS-UHFFFAOYSA-N
XLogP3.09
TPSA53.76 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[4-(adamantane-1-carbonyl)piperazin-1-yl]-(4-chlorophenyl)methanone
CID 41246370
[4-(4-fluorophenyl)piperazin-1-yl]-(3-methylfuran-2-yl)methanone
CID 51240546
1-(3-methylfuran-2-carbonyl)piperidine-4-carboxamide
CID 32823446
1-adamantyl-[4-(3,4-dimethylphenyl)piperazin-1-yl]methanone
CID 2941646
(3-methylfuran-2-yl)-(4-morpholin-4-ylsulfonylpiperazin-1-yl)methanone
CID 38458239
(3-methylfuran-2-yl)-[4-(2-methylphenyl)piperazin-1-yl]methanone
CID 18111102
(3-methylfuran-2-yl)-[4-methyl-4-(methylamino)piperidin-1-yl]methanone
CID 115304339
1-[4-(adamantane-1-carbonyl)piperazin-1-yl]-2-(2-methylphenyl)ethanone
CID 46585088
[4-(adamantane-1-carbonyl)piperazin-1-yl]-(3-methyl-4-nitrophenyl)methanone
CID 46579816
(3-methylfuran-2-yl)-(4-thiophen-2-ylsulfonylpiperazin-1-yl)methanone
CID 17410586
(3R)-2-methyl-8-(3-methylfuran-2-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 95727982
N-(4-chlorophenyl)-4-(3-methylfuran-2-carbonyl)piperazine-1-carboxamide
CID 75370481

Frequently Asked Questions

What is the IUPAC name of [4-(adamantane-1-carbonyl)piperazin-1-yl]-(3-methylfuran-2-yl)methanone?
The IUPAC name of [4-(adamantane-1-carbonyl)piperazin-1-yl]-(3-methylfuran-2-yl)methanone (CID 51292618) is [4-(adamantane-1-carbonyl)piperazin-1-yl]-(3-methylfuran-2-yl)methanone.
What is the SMILES notation for [4-(adamantane-1-carbonyl)piperazin-1-yl]-(3-methylfuran-2-yl)methanone?
The canonical SMILES for [4-(adamantane-1-carbonyl)piperazin-1-yl]-(3-methylfuran-2-yl)methanone is Cc1ccoc1C(=O)N1CCN(C(=O)C23CC4CC(CC(C4)C2)C3)CC1.
What is the InChIKey of [4-(adamantane-1-carbonyl)piperazin-1-yl]-(3-methylfuran-2-yl)methanone?
The InChIKey is YNBCCHVYSWXSFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O3/c1-14-2-7-26-18(14)19(24)22-3-5-23(6-4-22)20(25)21-11-15-8-16(12-21)10-17(9-15)13-21/h2,7,15-17H,3-6,8-13H2,1H3.
What are the key properties of [4-(adamantane-1-carbonyl)piperazin-1-yl]-(3-methylfuran-2-yl)methanone?
[4-(adamantane-1-carbonyl)piperazin-1-yl]-(3-methylfuran-2-yl)methanone has a molecular weight of 356.47 g/mol, XLogP of 3.09, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(adamantane-1-carbonyl)piperazin-1-yl]-(3-methylfuran-2-yl)methanone is sourced from PubChem (CID 51292618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).