N-(1-adamantyl)-5-[4-[3-(morpholine-4-carbonyl)phenyl]phenyl]-1,2-oxazole-3-carboxamide

C31H33N3O4 — CID 127047705

IUPACN-(1-adamantyl)-5-[4-[3-(morpholine-4-carbonyl)phenyl]phenyl]-1,2-oxazole-3-carboxamide
SMILESO=C(NC12CC3CC(CC(C3)C1)C2)c1cc(-c2ccc(-c3cccc(C(=O)N4CCOCC4)c3)cc2)on1
InChIInChI=1S/C31H33N3O4/c35-29(32-31-17-20-12-21(18-31)14-22(13-20)19-31)27-16-28(38-33-27)24-6-4-23(5-7-24)25-2-1-3-26(15-25)30(36)34-8-10-37-11-9-34/h1-7,15-16,20-22H,8-14,17-19H2,(H,32,35)
InChIKeyZUHDVSYTYHCTAV-UHFFFAOYSA-N
MW511.62 g/mol
LogP5.18
Rot. Bonds5

About N-(1-adamantyl)-5-[4-[3-(morpholine-4-carbonyl)phenyl]phenyl]-1,2-oxazole-3-carboxamide

N-(1-adamantyl)-5-[4-[3-(morpholine-4-carbonyl)phenyl]phenyl]-1,2-oxazole-3-carboxamide (PubChem CID 127047705) has the molecular formula C31H33N3O4 and a molecular weight of 511.62 g/mol. Its IUPAC name is N-(1-adamantyl)-5-[4-[3-(morpholine-4-carbonyl)phenyl]phenyl]-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-(1-adamantyl)-5-[4-[3-(morpholine-4-carbonyl)phenyl]phenyl]-1,2-oxazole-3-carboxamide
PubChem CID127047705
Molecular FormulaC31H33N3O4
Molecular Weight511.62 g/mol
Exact Mass511.25
IUPAC NameN-(1-adamantyl)-5-[4-[3-(morpholine-4-carbonyl)phenyl]phenyl]-1,2-oxazole-3-carboxamide
SMILESO=C(NC12CC3CC(CC(C3)C1)C2)c1cc(-c2ccc(-c3cccc(C(=O)N4CCOCC4)c3)cc2)on1
InChIInChI=1S/C31H33N3O4/c35-29(32-31-17-20-12-21(18-31)14-22(13-20)19-31)27-16-28(38-33-27)24-6-4-23(5-7-24)25-2-1-3-26(15-25)30(36)34-8-10-37-11-9-34/h1-7,15-16,20-22H,8-14,17-19H2,(H,32,35)
InChIKeyZUHDVSYTYHCTAV-UHFFFAOYSA-N
XLogP5.18
TPSA84.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.62
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1-adamantyl)-5-[4-(4-carbamoylphenyl)phenyl]-1,2-oxazole-3-carboxamide
CID 127046840
[3-(4-hydroxyphenyl)phenyl]-morpholin-4-ylmethanone
CID 2428040
N-(1-adamantyl)-5-[4-(2-methoxyphenyl)phenyl]-1,2-oxazole-3-carboxamide
CID 127045894
N-(1-adamantyl)-5-[4-(3,4,5-trimethoxyphenyl)phenyl]-1,2-oxazole-3-carboxamide
CID 127045898
N-[2-(morpholine-4-carbonyl)-1-benzofuran-3-yl]-5-phenyl-1,2-oxazole-3-carboxamide
CID 55448027
[5-(4-chlorophenyl)-1,2-oxazol-3-yl]-morpholin-4-ylmethanone;ethane
CID 144928448
(3-chlorophenyl)-[4-(5-phenyl-1,2-oxazole-3-carbonyl)piperazin-1-yl]methanone
CID 35036906
N-[3-(morpholine-4-carbonyl)phenyl]-4-phenylbenzamide
CID 17205412
N-[4-methyl-3-(morpholine-4-carbonyl)-5-phenylthiophen-2-yl]-5-phenyl-1,2-oxazole-3-carboxamide
CID 55447838
[6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl]-[3-(4-hydroxyphenyl)phenyl]methanone
CID 118795623
[3-(morpholine-4-carbonyl)phenyl]-pyrrolidin-1-ylmethanone
CID 109051623
[3-[5-(3,5-dimethylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-morpholin-4-ylmethanone
CID 50778885

Frequently Asked Questions

What is the IUPAC name of N-(1-adamantyl)-5-[4-[3-(morpholine-4-carbonyl)phenyl]phenyl]-1,2-oxazole-3-carboxamide?
The IUPAC name of N-(1-adamantyl)-5-[4-[3-(morpholine-4-carbonyl)phenyl]phenyl]-1,2-oxazole-3-carboxamide (CID 127047705) is N-(1-adamantyl)-5-[4-[3-(morpholine-4-carbonyl)phenyl]phenyl]-1,2-oxazole-3-carboxamide.
What is the SMILES notation for N-(1-adamantyl)-5-[4-[3-(morpholine-4-carbonyl)phenyl]phenyl]-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-(1-adamantyl)-5-[4-[3-(morpholine-4-carbonyl)phenyl]phenyl]-1,2-oxazole-3-carboxamide is O=C(NC12CC3CC(CC(C3)C1)C2)c1cc(-c2ccc(-c3cccc(C(=O)N4CCOCC4)c3)cc2)on1.
What is the InChIKey of N-(1-adamantyl)-5-[4-[3-(morpholine-4-carbonyl)phenyl]phenyl]-1,2-oxazole-3-carboxamide?
The InChIKey is ZUHDVSYTYHCTAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N3O4/c35-29(32-31-17-20-12-21(18-31)14-22(13-20)19-31)27-16-28(38-33-27)24-6-4-23(5-7-24)25-2-1-3-26(15-25)30(36)34-8-10-37-11-9-34/h1-7,15-16,20-22H,8-14,17-19H2,(H,32,35).
What are the key properties of N-(1-adamantyl)-5-[4-[3-(morpholine-4-carbonyl)phenyl]phenyl]-1,2-oxazole-3-carboxamide?
N-(1-adamantyl)-5-[4-[3-(morpholine-4-carbonyl)phenyl]phenyl]-1,2-oxazole-3-carboxamide has a molecular weight of 511.62 g/mol, XLogP of 5.18, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantyl)-5-[4-[3-(morpholine-4-carbonyl)phenyl]phenyl]-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 127047705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).