N-[(1S,2R)-2-hydroxy-1,2-diphenylethyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide

C22H22N2O3 — CID 59160033

IUPACN-[(1S,2R)-2-hydroxy-1,2-diphenylethyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
SMILESO=C(N[C@@H](c1ccccc1)[C@H](O)c1ccccc1)c1noc2c1CCCC2
InChIInChI=1S/C22H22N2O3/c25-21(16-11-5-2-6-12-16)19(15-9-3-1-4-10-15)23-22(26)20-17-13-7-8-14-18(17)27-24-20/h1-6,9-12,19,21,25H,7-8,13-14H2,(H,23,26)/t19-,21+/m0/s1
InChIKeyWQISBNWHZONWBE-PZJWPPBQSA-N
MW362.43 g/mol
LogP3.76
Rot. Bonds5

About N-[(1S,2R)-2-hydroxy-1,2-diphenylethyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide

N-[(1S,2R)-2-hydroxy-1,2-diphenylethyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide (PubChem CID 59160033) has the molecular formula C22H22N2O3 and a molecular weight of 362.43 g/mol. Its IUPAC name is N-[(1S,2R)-2-hydroxy-1,2-diphenylethyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide.

Molecular Properties

Compound NameN-[(1S,2R)-2-hydroxy-1,2-diphenylethyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
PubChem CID59160033
Molecular FormulaC22H22N2O3
Molecular Weight362.43 g/mol
Exact Mass362.16
IUPAC NameN-[(1S,2R)-2-hydroxy-1,2-diphenylethyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
SMILESO=C(N[C@@H](c1ccccc1)[C@H](O)c1ccccc1)c1noc2c1CCCC2
InChIInChI=1S/C22H22N2O3/c25-21(16-11-5-2-6-12-16)19(15-9-3-1-4-10-15)23-22(26)20-17-13-7-8-14-18(17)27-24-20/h1-6,9-12,19,21,25H,7-8,13-14H2,(H,23,26)/t19-,21+/m0/s1
InChIKeyWQISBNWHZONWBE-PZJWPPBQSA-N
XLogP3.76
TPSA75.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[(1S,2R)-2-hydroxy-1,2-diphenylethyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide with MolForge

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Related Compounds

(2S)-2-phenyl-2-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonylamino)acetic acid
CID 97310654
N-(2-hydroxy-1-phenylethyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 24947641
N-[(1S)-2-methyl-1-(3-methyl-2-pyridinyl)propyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 96550308
N-[(2R)-2-hydroxy-2-(2-methylphenyl)ethyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 96530829
N-butan-2-yl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 5079297
methyl 3-(3-hydroxyphenyl)-3-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonylamino)propanoate
CID 24947457
N-[(2-chlorophenyl)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 17254494
N-(2,3-dihydro-1H-inden-1-yl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 59159975
N-[(1R,2S)-2-hydroxy-1,2-diphenylethyl]pyridazine-4-carboxamide
CID 154759427
(2S,3S)-3-methyl-2-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonylamino)pentanoic acid
CID 119194301
(4-benzhydrylpiperazin-1-yl)-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazol-3-yl)methanone
CID 3239471
N-methyl-N-phenyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 5079103

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R)-2-hydroxy-1,2-diphenylethyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?
The IUPAC name of N-[(1S,2R)-2-hydroxy-1,2-diphenylethyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide (CID 59160033) is N-[(1S,2R)-2-hydroxy-1,2-diphenylethyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide.
What is the SMILES notation for N-[(1S,2R)-2-hydroxy-1,2-diphenylethyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?
The canonical SMILES for N-[(1S,2R)-2-hydroxy-1,2-diphenylethyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide is O=C(N[C@@H](c1ccccc1)[C@H](O)c1ccccc1)c1noc2c1CCCC2.
What is the InChIKey of N-[(1S,2R)-2-hydroxy-1,2-diphenylethyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?
The InChIKey is WQISBNWHZONWBE-PZJWPPBQSA-N. The full InChI is InChI=1S/C22H22N2O3/c25-21(16-11-5-2-6-12-16)19(15-9-3-1-4-10-15)23-22(26)20-17-13-7-8-14-18(17)27-24-20/h1-6,9-12,19,21,25H,7-8,13-14H2,(H,23,26)/t19-,21+/m0/s1.
What are the key properties of N-[(1S,2R)-2-hydroxy-1,2-diphenylethyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?
N-[(1S,2R)-2-hydroxy-1,2-diphenylethyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide has a molecular weight of 362.43 g/mol, XLogP of 3.76, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2R)-2-hydroxy-1,2-diphenylethyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide is sourced from PubChem (CID 59160033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).