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

C25H31ClN2O3 — CID 19444002

IUPACN-[1-(1-adamantyl)propyl]-4-[(3-chlorophenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide
SMILESCCC(NC(=O)c1noc(C)c1COc1cccc(Cl)c1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C25H31ClN2O3/c1-3-22(25-11-16-7-17(12-25)9-18(8-16)13-25)27-24(29)23-21(15(2)31-28-23)14-30-20-6-4-5-19(26)10-20/h4-6,10,16-18,22H,3,7-9,11-14H2,1-2H3,(H,27,29)
InChIKeyNQZYVSZGNHEAHM-UHFFFAOYSA-N
MW442.99 g/mol
LogP5.94
Rot. Bonds7

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

N-[1-(1-adamantyl)propyl]-4-[(3-chlorophenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide (PubChem CID 19444002) has the molecular formula C25H31ClN2O3 and a molecular weight of 442.99 g/mol. Its IUPAC name is N-[1-(1-adamantyl)propyl]-4-[(3-chlorophenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-[1-(1-adamantyl)propyl]-4-[(3-chlorophenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide
PubChem CID19444002
Molecular FormulaC25H31ClN2O3
Molecular Weight442.99 g/mol
Exact Mass442.20
IUPAC NameN-[1-(1-adamantyl)propyl]-4-[(3-chlorophenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide
SMILESCCC(NC(=O)c1noc(C)c1COc1cccc(Cl)c1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C25H31ClN2O3/c1-3-22(25-11-16-7-17(12-25)9-18(8-16)13-25)27-24(29)23-21(15(2)31-28-23)14-30-20-6-4-5-19(26)10-20/h4-6,10,16-18,22H,3,7-9,11-14H2,1-2H3,(H,27,29)
InChIKeyNQZYVSZGNHEAHM-UHFFFAOYSA-N
XLogP5.94
TPSA64.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.99
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(3-chlorophenoxy)methyl]-5-methyl-N-[1-(4-methylphenyl)propyl]-1,2-oxazole-3-carboxamide
CID 19443999
N-[1-(1-adamantyl)propyl]-1-[(3-chlorophenoxy)methyl]pyrazole-3-carboxamide
CID 19276504
4-[(3-chlorophenoxy)methyl]-5-methyl-N-(2-phenylethyl)-1,2-oxazole-3-carboxamide
CID 19444042
N-(3-chloro-2-methylphenyl)-4-[(3-chlorophenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 19443894
4-[(3-chlorophenoxy)methyl]-N-(2,3-dichlorophenyl)-5-methyl-1,2-oxazole-3-carboxamide
CID 19443980
4-[(3-chlorophenoxy)methyl]-N-[1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide
CID 19444180
4-[(3-fluorophenoxy)methyl]-5-methyl-N-propan-2-yl-1,2-oxazole-3-carboxamide
CID 19492599
4-[(3-chlorophenoxy)methyl]-N-(2,5-dimethylpyrazol-3-yl)-5-methyl-1,2-oxazole-3-carboxamide
CID 19444167
5-methyl-4-[(3-methylphenoxy)methyl]-N-[1-(4-methylphenyl)propyl]-1,2-oxazole-3-carboxamide
CID 19488286
4-[(3-chlorophenoxy)methyl]-N-(2-methoxy-5-methylphenyl)-5-methyl-1,2-oxazole-3-carboxamide
CID 19443960
4-[(3-chlorophenoxy)methyl]-5-methyl-N-[2-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide
CID 19443900
4-[(3-chlorophenoxy)methyl]-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 19443972

Frequently Asked Questions

What is the IUPAC name of N-[1-(1-adamantyl)propyl]-4-[(3-chlorophenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide?
The IUPAC name of N-[1-(1-adamantyl)propyl]-4-[(3-chlorophenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide (CID 19444002) is N-[1-(1-adamantyl)propyl]-4-[(3-chlorophenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide.
What is the SMILES notation for N-[1-(1-adamantyl)propyl]-4-[(3-chlorophenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-[1-(1-adamantyl)propyl]-4-[(3-chlorophenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide is CCC(NC(=O)c1noc(C)c1COc1cccc(Cl)c1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-[1-(1-adamantyl)propyl]-4-[(3-chlorophenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide?
The InChIKey is NQZYVSZGNHEAHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31ClN2O3/c1-3-22(25-11-16-7-17(12-25)9-18(8-16)13-25)27-24(29)23-21(15(2)31-28-23)14-30-20-6-4-5-19(26)10-20/h4-6,10,16-18,22H,3,7-9,11-14H2,1-2H3,(H,27,29).
What are the key properties of N-[1-(1-adamantyl)propyl]-4-[(3-chlorophenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide?
N-[1-(1-adamantyl)propyl]-4-[(3-chlorophenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide has a molecular weight of 442.99 g/mol, XLogP of 5.94, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1-adamantyl)propyl]-4-[(3-chlorophenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 19444002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).