N-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-2-phenyl-1,3-oxazole-4-carboxamide

C21H21N3O3 — CID 118929969

IUPACN-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-2-phenyl-1,3-oxazole-4-carboxamide
SMILESO=C(NC[C@@H](O)[C@@H]1Cc2ccccc2CN1)c1coc(-c2ccccc2)n1
InChIInChI=1S/C21H21N3O3/c25-19(17-10-15-8-4-5-9-16(15)11-22-17)12-23-20(26)18-13-27-21(24-18)14-6-2-1-3-7-14/h1-9,13,17,19,22,25H,10-12H2,(H,23,26)/t17-,19+/m0/s1
InChIKeyVXLZSWWDWGXLTO-PKOBYXMFSA-N
MW363.42 g/mol
LogP2.15
Rot. Bonds5

About N-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-2-phenyl-1,3-oxazole-4-carboxamide

N-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-2-phenyl-1,3-oxazole-4-carboxamide (PubChem CID 118929969) has the molecular formula C21H21N3O3 and a molecular weight of 363.42 g/mol. Its IUPAC name is N-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-2-phenyl-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-2-phenyl-1,3-oxazole-4-carboxamide
PubChem CID118929969
Molecular FormulaC21H21N3O3
Molecular Weight363.42 g/mol
Exact Mass363.16
IUPAC NameN-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-2-phenyl-1,3-oxazole-4-carboxamide
SMILESO=C(NC[C@@H](O)[C@@H]1Cc2ccccc2CN1)c1coc(-c2ccccc2)n1
InChIInChI=1S/C21H21N3O3/c25-19(17-10-15-8-4-5-9-16(15)11-22-17)12-23-20(26)18-13-27-21(24-18)14-6-2-1-3-7-14/h1-9,13,17,19,22,25H,10-12H2,(H,23,26)/t17-,19+/m0/s1
InChIKeyVXLZSWWDWGXLTO-PKOBYXMFSA-N
XLogP2.15
TPSA87.39 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 52.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-ethyl-2-hydroxypentyl)-2-phenyl-1,3-oxazole-4-carboxamide
CID 111437218
N-[(2R)-2-(ethylamino)propyl]-2-phenyl-1,3-oxazole-4-carboxamide;hydrochloride
CID 120651572
N-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-2-(trifluoromethoxy)benzamide
CID 118929837
2-phenyl-N-(2-pyrrolidin-3-ylethyl)-1,3-oxazole-4-carboxamide
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2-ethoxy-N-[2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-6-morpholin-4-ylpyridine-3-carboxamide
CID 130421274
3,3-dimethyl-2-[(2-phenyl-1,3-oxazole-4-carbonyl)amino]butanoic acid
CID 91644907
2-(4-aminophenyl)-N-(2-phenylpropyl)-1,3-oxazole-4-carboxamide
CID 5165501
2-phenyl-N-piperidin-4-yl-1,3-oxazole-4-carboxamide
CID 119390406
N-(2-amino-1-cyclopropylethyl)-2-phenyl-1,3-oxazole-4-carboxamide
CID 119617767
6-(4-acetylpiperazin-1-yl)-2-ethoxy-N-[2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]pyridine-3-carboxamide
CID 155130966
2-phenyl-N-(pyridin-3-ylmethyl)-1,3-oxazole-4-carboxamide
CID 166211099
N-(2-methylpiperidin-4-yl)-2-phenyl-1,3-oxazole-4-carboxamide
CID 120598684

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-2-phenyl-1,3-oxazole-4-carboxamide?
The IUPAC name of N-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-2-phenyl-1,3-oxazole-4-carboxamide (CID 118929969) is N-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-2-phenyl-1,3-oxazole-4-carboxamide.
What is the SMILES notation for N-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-2-phenyl-1,3-oxazole-4-carboxamide?
The canonical SMILES for N-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-2-phenyl-1,3-oxazole-4-carboxamide is O=C(NC[C@@H](O)[C@@H]1Cc2ccccc2CN1)c1coc(-c2ccccc2)n1.
What is the InChIKey of N-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-2-phenyl-1,3-oxazole-4-carboxamide?
The InChIKey is VXLZSWWDWGXLTO-PKOBYXMFSA-N. The full InChI is InChI=1S/C21H21N3O3/c25-19(17-10-15-8-4-5-9-16(15)11-22-17)12-23-20(26)18-13-27-21(24-18)14-6-2-1-3-7-14/h1-9,13,17,19,22,25H,10-12H2,(H,23,26)/t17-,19+/m0/s1.
What are the key properties of N-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-2-phenyl-1,3-oxazole-4-carboxamide?
N-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-2-phenyl-1,3-oxazole-4-carboxamide has a molecular weight of 363.42 g/mol, XLogP of 2.15, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-2-phenyl-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 118929969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).