(1S)-1-[1-[2-amino-1-[5-[2-[4-[(2-aminocyclopropyl)methyl]phenyl]ethynyl]-1,2-oxazol-3-yl]ethyl]imidazol-2-yl]ethanol

C22H25N5O2 — CID 142479323

IUPAC(1S)-1-[1-[2-amino-1-[5-[2-[4-[(2-aminocyclopropyl)methyl]phenyl]ethynyl]-1,2-oxazol-3-yl]ethyl]imidazol-2-yl]ethanol
SMILESC[C@H](O)c1nccn1C(CN)c1cc(C#Cc2ccc(CC3CC3N)cc2)on1
InChIInChI=1S/C22H25N5O2/c1-14(28)22-25-8-9-27(22)21(13-23)20-12-18(29-26-20)7-6-15-2-4-16(5-3-15)10-17-11-19(17)24/h2-5,8-9,12,14,17,19,21,28H,10-11,13,23-24H2,1H3/t14-,17?,19?,21?/m0/s1
InChIKeyYBEYRTJNTHPHPB-CUDISIRPSA-N
MW391.48 g/mol
LogP1.76
Rot. Bonds6

About (1S)-1-[1-[2-amino-1-[5-[2-[4-[(2-aminocyclopropyl)methyl]phenyl]ethynyl]-1,2-oxazol-3-yl]ethyl]imidazol-2-yl]ethanol

(1S)-1-[1-[2-amino-1-[5-[2-[4-[(2-aminocyclopropyl)methyl]phenyl]ethynyl]-1,2-oxazol-3-yl]ethyl]imidazol-2-yl]ethanol (PubChem CID 142479323) has the molecular formula C22H25N5O2 and a molecular weight of 391.48 g/mol. Its IUPAC name is (1S)-1-[1-[2-amino-1-[5-[2-[4-[(2-aminocyclopropyl)methyl]phenyl]ethynyl]-1,2-oxazol-3-yl]ethyl]imidazol-2-yl]ethanol.

Molecular Properties

Compound Name(1S)-1-[1-[2-amino-1-[5-[2-[4-[(2-aminocyclopropyl)methyl]phenyl]ethynyl]-1,2-oxazol-3-yl]ethyl]imidazol-2-yl]ethanol
PubChem CID142479323
Molecular FormulaC22H25N5O2
Molecular Weight391.48 g/mol
Exact Mass391.20
IUPAC Name(1S)-1-[1-[2-amino-1-[5-[2-[4-[(2-aminocyclopropyl)methyl]phenyl]ethynyl]-1,2-oxazol-3-yl]ethyl]imidazol-2-yl]ethanol
SMILESC[C@H](O)c1nccn1C(CN)c1cc(C#Cc2ccc(CC3CC3N)cc2)on1
InChIInChI=1S/C22H25N5O2/c1-14(28)22-25-8-9-27(22)21(13-23)20-12-18(29-26-20)7-6-15-2-4-16(5-3-15)10-17-11-19(17)24/h2-5,8-9,12,14,17,19,21,28H,10-11,13,23-24H2,1H3/t14-,17?,19?,21?/m0/s1
InChIKeyYBEYRTJNTHPHPB-CUDISIRPSA-N
XLogP1.76
TPSA116.12 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.48
LogP ≤ 51.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1S)-1-[1-[2-amino-1-[5-[2-[4-[(2-aminocyclopropyl)methyl]phenyl]ethynyl]-1,2-oxazol-3-yl]ethyl]imidazol-2-yl]ethanol with MolForge

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Related Compounds

(2S)-1-[(1S,5R)-6-[2-[4-[3-[(1R)-2-amino-1-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]ethyl]-1,2-oxazol-5-yl]phenyl]ethynyl]-3-azabicyclo[3.1.0]hexan-3-yl]propan-2-ol
CID 162425512
1-[1-[2-amino-1-[5-[4-[2-(3-amino-1-bicyclo[1.1.1]pentanyl)ethynyl]phenyl]-1,2-oxazol-3-yl]ethyl]imidazol-2-yl]ethanol
CID 166757314
1-[4-[2-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]ethynyl]phenyl]ethanol
CID 142479805
3-[3-[4-[2-[5-[2-amino-1-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]ethyl]-1,2-oxazol-3-yl]ethynyl]phenoxy]azetidin-1-yl]propan-1-ol
CID 142479530
1-[1-[[5-[2-[4-(piperidin-1-ylmethyl)phenyl]ethynyl]-1,2-oxazol-3-yl]methyl]imidazol-2-yl]ethanol
CID 142479751
2-[4-[2-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]ethynyl]phenyl]cyclopropane-1-carboxylic acid
CID 142479789
2-[[4-[2-[3-[3-amino-1-(2-ethylimidazol-1-yl)propyl]-1,2-oxazol-5-yl]ethynyl]phenoxy]methyl]propane-1,3-diol
CID 142479303
(1S)-1-[1-[[5-[2-[4-[(2S)-2-methylbutoxy]phenyl]ethynyl]-1,2-oxazol-3-yl]methyl]imidazol-2-yl]ethanol
CID 142479411
2-[[4-[2-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]ethynyl]phenoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol
CID 151077909
tert-butyl N-[(2R)-2-[5-[4-[2-[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]ethynyl]phenyl]-1,2-oxazol-3-yl]-2-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]ethyl]carbamate
CID 166762242
(1S)-1-[1-[(1R)-1-[5-[4-[2-[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]ethynyl]phenyl]-1,2-oxazol-3-yl]propyl]imidazol-2-yl]ethanol;[(1S)-1-[1-[(1R)-1-[5-[4-[2-[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]ethynyl]phenyl]-1,2-oxazol-3-yl]propyl]imidazol-2-yl]ethoxy]-tert-butyl-dimethylsilane
CID 163683390
(1S)-1-[1-[[5-[4-[2-[4-(hydroxymethyl)phenyl]ethynyl]phenyl]-1,2-oxazol-3-yl]methyl]imidazol-2-yl]ethanol
CID 167451717

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[1-[2-amino-1-[5-[2-[4-[(2-aminocyclopropyl)methyl]phenyl]ethynyl]-1,2-oxazol-3-yl]ethyl]imidazol-2-yl]ethanol?
The IUPAC name of (1S)-1-[1-[2-amino-1-[5-[2-[4-[(2-aminocyclopropyl)methyl]phenyl]ethynyl]-1,2-oxazol-3-yl]ethyl]imidazol-2-yl]ethanol (CID 142479323) is (1S)-1-[1-[2-amino-1-[5-[2-[4-[(2-aminocyclopropyl)methyl]phenyl]ethynyl]-1,2-oxazol-3-yl]ethyl]imidazol-2-yl]ethanol.
What is the SMILES notation for (1S)-1-[1-[2-amino-1-[5-[2-[4-[(2-aminocyclopropyl)methyl]phenyl]ethynyl]-1,2-oxazol-3-yl]ethyl]imidazol-2-yl]ethanol?
The canonical SMILES for (1S)-1-[1-[2-amino-1-[5-[2-[4-[(2-aminocyclopropyl)methyl]phenyl]ethynyl]-1,2-oxazol-3-yl]ethyl]imidazol-2-yl]ethanol is C[C@H](O)c1nccn1C(CN)c1cc(C#Cc2ccc(CC3CC3N)cc2)on1.
What is the InChIKey of (1S)-1-[1-[2-amino-1-[5-[2-[4-[(2-aminocyclopropyl)methyl]phenyl]ethynyl]-1,2-oxazol-3-yl]ethyl]imidazol-2-yl]ethanol?
The InChIKey is YBEYRTJNTHPHPB-CUDISIRPSA-N. The full InChI is InChI=1S/C22H25N5O2/c1-14(28)22-25-8-9-27(22)21(13-23)20-12-18(29-26-20)7-6-15-2-4-16(5-3-15)10-17-11-19(17)24/h2-5,8-9,12,14,17,19,21,28H,10-11,13,23-24H2,1H3/t14-,17?,19?,21?/m0/s1.
What are the key properties of (1S)-1-[1-[2-amino-1-[5-[2-[4-[(2-aminocyclopropyl)methyl]phenyl]ethynyl]-1,2-oxazol-3-yl]ethyl]imidazol-2-yl]ethanol?
(1S)-1-[1-[2-amino-1-[5-[2-[4-[(2-aminocyclopropyl)methyl]phenyl]ethynyl]-1,2-oxazol-3-yl]ethyl]imidazol-2-yl]ethanol has a molecular weight of 391.48 g/mol, XLogP of 1.76, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[1-[2-amino-1-[5-[2-[4-[(2-aminocyclopropyl)methyl]phenyl]ethynyl]-1,2-oxazol-3-yl]ethyl]imidazol-2-yl]ethanol is sourced from PubChem (CID 142479323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).