N-[1-(1-adamantyl)butyl]-3-ethyl-5-methyl-1,2-oxazole-4-carboxamide

C21H32N2O2 — CID 4091479

IUPACN-[1-(1-adamantyl)butyl]-3-ethyl-5-methyl-1,2-oxazole-4-carboxamide
SMILESCCCC(NC(=O)c1c(CC)noc1C)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H32N2O2/c1-4-6-18(22-20(24)19-13(3)25-23-17(19)5-2)21-10-14-7-15(11-21)9-16(8-14)12-21/h14-16,18H,4-12H2,1-3H3,(H,22,24)
InChIKeyJAKNXTFTAAJWBV-UHFFFAOYSA-N
MW344.50 g/mol
LogP4.66
Rot. Bonds6

About N-[1-(1-adamantyl)butyl]-3-ethyl-5-methyl-1,2-oxazole-4-carboxamide

N-[1-(1-adamantyl)butyl]-3-ethyl-5-methyl-1,2-oxazole-4-carboxamide (PubChem CID 4091479) has the molecular formula C21H32N2O2 and a molecular weight of 344.50 g/mol. Its IUPAC name is N-[1-(1-adamantyl)butyl]-3-ethyl-5-methyl-1,2-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-[1-(1-adamantyl)butyl]-3-ethyl-5-methyl-1,2-oxazole-4-carboxamide
PubChem CID4091479
Molecular FormulaC21H32N2O2
Molecular Weight344.50 g/mol
Exact Mass344.25
IUPAC NameN-[1-(1-adamantyl)butyl]-3-ethyl-5-methyl-1,2-oxazole-4-carboxamide
SMILESCCCC(NC(=O)c1c(CC)noc1C)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H32N2O2/c1-4-6-18(22-20(24)19-13(3)25-23-17(19)5-2)21-10-14-7-15(11-21)9-16(8-14)12-21/h14-16,18H,4-12H2,1-3H3,(H,22,24)
InChIKeyJAKNXTFTAAJWBV-UHFFFAOYSA-N
XLogP4.66
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.50
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[1-(1-adamantyl)butyl]-3-ethyl-5-methyl-1,2-oxazole-4-carboxamide?
The IUPAC name of N-[1-(1-adamantyl)butyl]-3-ethyl-5-methyl-1,2-oxazole-4-carboxamide (CID 4091479) is N-[1-(1-adamantyl)butyl]-3-ethyl-5-methyl-1,2-oxazole-4-carboxamide.
What is the SMILES notation for N-[1-(1-adamantyl)butyl]-3-ethyl-5-methyl-1,2-oxazole-4-carboxamide?
The canonical SMILES for N-[1-(1-adamantyl)butyl]-3-ethyl-5-methyl-1,2-oxazole-4-carboxamide is CCCC(NC(=O)c1c(CC)noc1C)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-[1-(1-adamantyl)butyl]-3-ethyl-5-methyl-1,2-oxazole-4-carboxamide?
The InChIKey is JAKNXTFTAAJWBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2O2/c1-4-6-18(22-20(24)19-13(3)25-23-17(19)5-2)21-10-14-7-15(11-21)9-16(8-14)12-21/h14-16,18H,4-12H2,1-3H3,(H,22,24).
What are the key properties of N-[1-(1-adamantyl)butyl]-3-ethyl-5-methyl-1,2-oxazole-4-carboxamide?
N-[1-(1-adamantyl)butyl]-3-ethyl-5-methyl-1,2-oxazole-4-carboxamide has a molecular weight of 344.50 g/mol, XLogP of 4.66, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1-adamantyl)butyl]-3-ethyl-5-methyl-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 4091479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).