2-[(1S)-1-[[4-(1-adamantyl)-1,3-thiazol-2-yl]amino]-2-phenylethyl]-1,3-oxazole-4-carboxamide

C25H28N4O2S — CID 102223930

IUPAC2-[(1S)-1-[[4-(1-adamantyl)-1,3-thiazol-2-yl]amino]-2-phenylethyl]-1,3-oxazole-4-carboxamide
SMILESNC(=O)c1coc([C@H](Cc2ccccc2)Nc2nc(C34CC5CC(CC(C5)C3)C4)cs2)n1
InChIInChI=1S/C25H28N4O2S/c26-22(30)20-13-31-23(27-20)19(9-15-4-2-1-3-5-15)28-24-29-21(14-32-24)25-10-16-6-17(11-25)8-18(7-16)12-25/h1-5,13-14,16-19H,6-12H2,(H2,26,30)(H,28,29)/t16?,17?,18?,19-,25?/m0/s1
InChIKeyDTBAJOSBZUXGTG-HXWOXPGZSA-N
MW448.59 g/mol
LogP5.09
Rot. Bonds7

About 2-[(1S)-1-[[4-(1-adamantyl)-1,3-thiazol-2-yl]amino]-2-phenylethyl]-1,3-oxazole-4-carboxamide

2-[(1S)-1-[[4-(1-adamantyl)-1,3-thiazol-2-yl]amino]-2-phenylethyl]-1,3-oxazole-4-carboxamide (PubChem CID 102223930) has the molecular formula C25H28N4O2S and a molecular weight of 448.59 g/mol. Its IUPAC name is 2-[(1S)-1-[[4-(1-adamantyl)-1,3-thiazol-2-yl]amino]-2-phenylethyl]-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name2-[(1S)-1-[[4-(1-adamantyl)-1,3-thiazol-2-yl]amino]-2-phenylethyl]-1,3-oxazole-4-carboxamide
PubChem CID102223930
Molecular FormulaC25H28N4O2S
Molecular Weight448.59 g/mol
Exact Mass448.19
IUPAC Name2-[(1S)-1-[[4-(1-adamantyl)-1,3-thiazol-2-yl]amino]-2-phenylethyl]-1,3-oxazole-4-carboxamide
SMILESNC(=O)c1coc([C@H](Cc2ccccc2)Nc2nc(C34CC5CC(CC(C5)C3)C4)cs2)n1
InChIInChI=1S/C25H28N4O2S/c26-22(30)20-13-31-23(27-20)19(9-15-4-2-1-3-5-15)28-24-29-21(14-32-24)25-10-16-6-17(11-25)8-18(7-16)12-25/h1-5,13-14,16-19H,6-12H2,(H2,26,30)(H,28,29)/t16?,17?,18?,19-,25?/m0/s1
InChIKeyDTBAJOSBZUXGTG-HXWOXPGZSA-N
XLogP5.09
TPSA94.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.59
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[(1S)-1-[[4-(1-adamantyl)-1,3-thiazol-2-yl]amino]-2-phenylethyl]-1,3-oxazole-4-carboxamide with MolForge

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Related Compounds

2-[(1S)-2-(4-hydroxyphenyl)-1-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]-1,3-oxazole-4-carboxamide
CID 102223928
[[4-(1-adamantyl)-1,3-thiazol-2-yl]carbamoylamino]methyl-triphenylphosphanium
CID 4205633
2-(1-amino-2-phenylethyl)-N-[1-(3-tricyclo[4.3.1.03,8]decanyl)ethyl]-1,3-oxazole-4-carboxamide
CID 3847950
2-[4-(1-adamantyl)-1,3-thiazol-2-yl]-N-benzylacetamide
CID 9232942
N-[4-[(5S,7R)-3-chloro-1-adamantyl]-1,3-thiazol-2-yl]furan-2-carboxamide
CID 51567883
N-cyclobutyl-2-[(1R)-1-[(1-methylcyclopropanecarbonyl)amino]-2-phenylethyl]-1,3-oxazole-4-carboxamide
CID 171911153
N-[4-(1-adamantyl)-1,3-thiazol-2-yl]-2-(dimethylamino)acetamide
CID 42597776
2-(1-amino-2-methylpropyl)-N-(1-amino-1-oxo-3-phenylpropan-2-yl)-1,3-oxazole-4-carboxamide
CID 3836314
N-[4-(1-adamantyl)-1,3-thiazol-2-yl]-1-(phenoxymethyl)pyrazole-3-carboxamide
CID 4862898
N-[4-(1-adamantyl)-1,3-thiazol-2-yl]-2-(2-oxoquinoxalin-1-yl)acetamide
CID 24575834
N-[4-[(5S,7S)-3-chloro-1-adamantyl]-1,3-thiazol-2-yl]-2-phenoxyacetamide
CID 98161330
N-[4-(1-adamantyl)-1,3-thiazol-2-yl]oxolane-2-carboxamide
CID 2971008

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-[[4-(1-adamantyl)-1,3-thiazol-2-yl]amino]-2-phenylethyl]-1,3-oxazole-4-carboxamide?
The IUPAC name of 2-[(1S)-1-[[4-(1-adamantyl)-1,3-thiazol-2-yl]amino]-2-phenylethyl]-1,3-oxazole-4-carboxamide (CID 102223930) is 2-[(1S)-1-[[4-(1-adamantyl)-1,3-thiazol-2-yl]amino]-2-phenylethyl]-1,3-oxazole-4-carboxamide.
What is the SMILES notation for 2-[(1S)-1-[[4-(1-adamantyl)-1,3-thiazol-2-yl]amino]-2-phenylethyl]-1,3-oxazole-4-carboxamide?
The canonical SMILES for 2-[(1S)-1-[[4-(1-adamantyl)-1,3-thiazol-2-yl]amino]-2-phenylethyl]-1,3-oxazole-4-carboxamide is NC(=O)c1coc([C@H](Cc2ccccc2)Nc2nc(C34CC5CC(CC(C5)C3)C4)cs2)n1.
What is the InChIKey of 2-[(1S)-1-[[4-(1-adamantyl)-1,3-thiazol-2-yl]amino]-2-phenylethyl]-1,3-oxazole-4-carboxamide?
The InChIKey is DTBAJOSBZUXGTG-HXWOXPGZSA-N. The full InChI is InChI=1S/C25H28N4O2S/c26-22(30)20-13-31-23(27-20)19(9-15-4-2-1-3-5-15)28-24-29-21(14-32-24)25-10-16-6-17(11-25)8-18(7-16)12-25/h1-5,13-14,16-19H,6-12H2,(H2,26,30)(H,28,29)/t16?,17?,18?,19-,25?/m0/s1.
What are the key properties of 2-[(1S)-1-[[4-(1-adamantyl)-1,3-thiazol-2-yl]amino]-2-phenylethyl]-1,3-oxazole-4-carboxamide?
2-[(1S)-1-[[4-(1-adamantyl)-1,3-thiazol-2-yl]amino]-2-phenylethyl]-1,3-oxazole-4-carboxamide has a molecular weight of 448.59 g/mol, XLogP of 5.09, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-[[4-(1-adamantyl)-1,3-thiazol-2-yl]amino]-2-phenylethyl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 102223930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).