(2S)-2-[[2-[(1-hydroxy-3-methyl-3H-2,1-benzoxaborol-5-yl)amino]-5-(1,2,4-oxadiazol-5-yl)-4-pyridinyl]amino]-2-phenylethanol

C23H22BN5O4 — CID 175817665

IUPAC(2S)-2-[[2-[(1-hydroxy-3-methyl-3H-2,1-benzoxaborol-5-yl)amino]-5-(1,2,4-oxadiazol-5-yl)-4-pyridinyl]amino]-2-phenylethanol
SMILESCC1OB(O)c2ccc(Nc3cc(N[C@H](CO)c4ccccc4)c(-c4ncno4)cn3)cc21
InChIInChI=1S/C23H22BN5O4/c1-14-17-9-16(7-8-19(17)24(31)32-14)28-22-10-20(18(11-25-22)23-26-13-27-33-23)29-21(12-30)15-5-3-2-4-6-15/h2-11,13-14,21,30-31H,12H2,1H3,(H2,25,28,29)/t14?,21-/m1/s1
InChIKeyUADUJZHASQPIKV-OKKPIIHCSA-N
MW443.27 g/mol
LogP2.80
Rot. Bonds7

About (2S)-2-[[2-[(1-hydroxy-3-methyl-3H-2,1-benzoxaborol-5-yl)amino]-5-(1,2,4-oxadiazol-5-yl)-4-pyridinyl]amino]-2-phenylethanol

(2S)-2-[[2-[(1-hydroxy-3-methyl-3H-2,1-benzoxaborol-5-yl)amino]-5-(1,2,4-oxadiazol-5-yl)-4-pyridinyl]amino]-2-phenylethanol (PubChem CID 175817665) has the molecular formula C23H22BN5O4 and a molecular weight of 443.27 g/mol. Its IUPAC name is (2S)-2-[[2-[(1-hydroxy-3-methyl-3H-2,1-benzoxaborol-5-yl)amino]-5-(1,2,4-oxadiazol-5-yl)-4-pyridinyl]amino]-2-phenylethanol.

Molecular Properties

Compound Name(2S)-2-[[2-[(1-hydroxy-3-methyl-3H-2,1-benzoxaborol-5-yl)amino]-5-(1,2,4-oxadiazol-5-yl)-4-pyridinyl]amino]-2-phenylethanol
PubChem CID175817665
Molecular FormulaC23H22BN5O4
Molecular Weight443.27 g/mol
Exact Mass443.18
IUPAC Name(2S)-2-[[2-[(1-hydroxy-3-methyl-3H-2,1-benzoxaborol-5-yl)amino]-5-(1,2,4-oxadiazol-5-yl)-4-pyridinyl]amino]-2-phenylethanol
SMILESCC1OB(O)c2ccc(Nc3cc(N[C@H](CO)c4ccccc4)c(-c4ncno4)cn3)cc21
InChIInChI=1S/C23H22BN5O4/c1-14-17-9-16(7-8-19(17)24(31)32-14)28-22-10-20(18(11-25-22)23-26-13-27-33-23)29-21(12-30)15-5-3-2-4-6-15/h2-11,13-14,21,30-31H,12H2,1H3,(H2,25,28,29)/t14?,21-/m1/s1
InChIKeyUADUJZHASQPIKV-OKKPIIHCSA-N
XLogP2.80
TPSA125.56 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.27
LogP ≤ 52.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze (2S)-2-[[2-[(1-hydroxy-3-methyl-3H-2,1-benzoxaborol-5-yl)amino]-5-(1,2,4-oxadiazol-5-yl)-4-pyridinyl]amino]-2-phenylethanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-[[2-[(1-hydroxy-3,3-dimethyloxaborolo[4,3-b]pyridin-5-yl)amino]-5-(1,2,4-oxadiazol-5-yl)-4-pyridinyl]amino]-2-phenylethanol
CID 175817113
5-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(1,2,4-oxadiazol-5-yl)-2-pyridinyl]amino]-2,3,3-trimethylisoindol-1-one
CID 172859788
2-ethyl-6-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(1,2,4-oxadiazol-5-yl)-2-pyridinyl]amino]-1-propan-2-ylindazol-3-one
CID 172769594
6-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(1,2,4-oxadiazol-5-yl)-2-pyridinyl]amino]-2-(methoxymethyl)-1-propan-2-ylpyrazolo[3,4-b]pyridin-3-one
CID 172814792
5-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(1,3,4-oxadiazol-2-yl)-2-pyridinyl]amino]-2-propan-2-ylisoindole-1,3-dione
CID 175921651
9-[[5-[3-(1-azabicyclo[2.2.2]octan-4-yl)-1,2,4-oxadiazol-5-yl]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-2-pyridinyl]amino]-1,3,4,10b-tetrahydro-[1,4]oxazino[3,4-a]isoindol-6-one
CID 175921790
(2S)-2-[[2-[(1-hydroxy-3,3-dimethyloxaborolo[4,3-b]pyridin-5-yl)amino]-5-(5-methyl-1,3,4-oxadiazol-2-yl)-4-pyridinyl]amino]-2-phenylethanol
CID 175817441
(2S)-2-[[2-[(1-methoxy-3,3-dimethyl-2,1-benzoxaborol-5-yl)amino]-5-(3-morpholin-4-yl-1,2,4-oxadiazol-5-yl)-4-pyridinyl]amino]-2-phenylethanol
CID 172712414
6-[[5-[3-(1-azabicyclo[2.2.2]octan-4-yl)-1,2,4-oxadiazol-5-yl]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-2-pyridinyl]amino]-4,4-dimethyl-3H-isochromen-1-one
CID 175921807
6-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]amino]-2-methyl-1-propan-2-ylindazol-3-one
CID 172725805
(2S)-2-[[2-[(1-hydroxy-3,3-dimethyloxaborolo[4,3-d]pyrimidin-5-yl)amino]-5-(5-methyl-1,3,4-oxadiazol-2-yl)-4-pyridinyl]amino]-2-phenylethanol
CID 175817225
5-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-[5-(2-hydroxypropan-2-yl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]amino]-3,3-dimethyl-2H-isoindol-1-one
CID 172793822

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[(1-hydroxy-3-methyl-3H-2,1-benzoxaborol-5-yl)amino]-5-(1,2,4-oxadiazol-5-yl)-4-pyridinyl]amino]-2-phenylethanol?
The IUPAC name of (2S)-2-[[2-[(1-hydroxy-3-methyl-3H-2,1-benzoxaborol-5-yl)amino]-5-(1,2,4-oxadiazol-5-yl)-4-pyridinyl]amino]-2-phenylethanol (CID 175817665) is (2S)-2-[[2-[(1-hydroxy-3-methyl-3H-2,1-benzoxaborol-5-yl)amino]-5-(1,2,4-oxadiazol-5-yl)-4-pyridinyl]amino]-2-phenylethanol.
What is the SMILES notation for (2S)-2-[[2-[(1-hydroxy-3-methyl-3H-2,1-benzoxaborol-5-yl)amino]-5-(1,2,4-oxadiazol-5-yl)-4-pyridinyl]amino]-2-phenylethanol?
The canonical SMILES for (2S)-2-[[2-[(1-hydroxy-3-methyl-3H-2,1-benzoxaborol-5-yl)amino]-5-(1,2,4-oxadiazol-5-yl)-4-pyridinyl]amino]-2-phenylethanol is CC1OB(O)c2ccc(Nc3cc(N[C@H](CO)c4ccccc4)c(-c4ncno4)cn3)cc21.
What is the InChIKey of (2S)-2-[[2-[(1-hydroxy-3-methyl-3H-2,1-benzoxaborol-5-yl)amino]-5-(1,2,4-oxadiazol-5-yl)-4-pyridinyl]amino]-2-phenylethanol?
The InChIKey is UADUJZHASQPIKV-OKKPIIHCSA-N. The full InChI is InChI=1S/C23H22BN5O4/c1-14-17-9-16(7-8-19(17)24(31)32-14)28-22-10-20(18(11-25-22)23-26-13-27-33-23)29-21(12-30)15-5-3-2-4-6-15/h2-11,13-14,21,30-31H,12H2,1H3,(H2,25,28,29)/t14?,21-/m1/s1.
What are the key properties of (2S)-2-[[2-[(1-hydroxy-3-methyl-3H-2,1-benzoxaborol-5-yl)amino]-5-(1,2,4-oxadiazol-5-yl)-4-pyridinyl]amino]-2-phenylethanol?
(2S)-2-[[2-[(1-hydroxy-3-methyl-3H-2,1-benzoxaborol-5-yl)amino]-5-(1,2,4-oxadiazol-5-yl)-4-pyridinyl]amino]-2-phenylethanol has a molecular weight of 443.27 g/mol, XLogP of 2.80, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[(1-hydroxy-3-methyl-3H-2,1-benzoxaborol-5-yl)amino]-5-(1,2,4-oxadiazol-5-yl)-4-pyridinyl]amino]-2-phenylethanol is sourced from PubChem (CID 175817665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).