(1S)-1-[1-[[5-[4-[2-[4-(2-hydroxyethylamino)cyclohexyl]ethynyl]phenyl]-1,2-oxazol-3-yl]methyl]imidazol-2-yl]ethanol

C25H30N4O3 — CID 171488255

IUPAC(1S)-1-[1-[[5-[4-[2-[4-(2-hydroxyethylamino)cyclohexyl]ethynyl]phenyl]-1,2-oxazol-3-yl]methyl]imidazol-2-yl]ethanol
SMILESC[C@H](O)c1nccn1Cc1cc(-c2ccc(C#CC3CCC(NCCO)CC3)cc2)on1
InChIInChI=1S/C25H30N4O3/c1-18(31)25-27-12-14-29(25)17-23-16-24(32-28-23)21-8-4-19(5-9-21)2-3-20-6-10-22(11-7-20)26-13-15-30/h4-5,8-9,12,14,16,18,20,22,26,30-31H,6-7,10-11,13,15,17H2,1H3/t18-,20?,22?/m0/s1
InChIKeyCBKZUVKOIYJBFT-NLMOZGTASA-N
MW434.54 g/mol
LogP3.13
Rot. Bonds7

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

(1S)-1-[1-[[5-[4-[2-[4-(2-hydroxyethylamino)cyclohexyl]ethynyl]phenyl]-1,2-oxazol-3-yl]methyl]imidazol-2-yl]ethanol (PubChem CID 171488255) has the molecular formula C25H30N4O3 and a molecular weight of 434.54 g/mol. Its IUPAC name is (1S)-1-[1-[[5-[4-[2-[4-(2-hydroxyethylamino)cyclohexyl]ethynyl]phenyl]-1,2-oxazol-3-yl]methyl]imidazol-2-yl]ethanol.

Molecular Properties

Compound Name(1S)-1-[1-[[5-[4-[2-[4-(2-hydroxyethylamino)cyclohexyl]ethynyl]phenyl]-1,2-oxazol-3-yl]methyl]imidazol-2-yl]ethanol
PubChem CID171488255
Molecular FormulaC25H30N4O3
Molecular Weight434.54 g/mol
Exact Mass434.23
IUPAC Name(1S)-1-[1-[[5-[4-[2-[4-(2-hydroxyethylamino)cyclohexyl]ethynyl]phenyl]-1,2-oxazol-3-yl]methyl]imidazol-2-yl]ethanol
SMILESC[C@H](O)c1nccn1Cc1cc(-c2ccc(C#CC3CCC(NCCO)CC3)cc2)on1
InChIInChI=1S/C25H30N4O3/c1-18(31)25-27-12-14-29(25)17-23-16-24(32-28-23)21-8-4-19(5-9-21)2-3-20-6-10-22(11-7-20)26-13-15-30/h4-5,8-9,12,14,16,18,20,22,26,30-31H,6-7,10-11,13,15,17H2,1H3/t18-,20?,22?/m0/s1
InChIKeyCBKZUVKOIYJBFT-NLMOZGTASA-N
XLogP3.13
TPSA96.34 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.54
LogP ≤ 53.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[[4-[2-[4-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]cyclohexyl]amino]acetic acid
CID 171488249
tert-butyl N-[3-hydroxy-1-[[4-[2-[4-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]cyclohexyl]amino]-1-oxopropan-2-yl]carbamate
CID 171488229
1-[3-[2-[4-[3-[[2-(1-hydroxyethyl)imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]azetidin-1-yl]ethanone
CID 166757518
(1S)-1-[1-[[5-[4-[2-(3-methyl-3-azabicyclo[3.1.0]hexan-6-yl)ethynyl]phenyl]-1,2-oxazol-3-yl]methyl]imidazol-2-yl]ethanol
CID 166762259
(1S)-1-[1-[[5-[4-[2-[4-(hydroxymethyl)phenyl]ethynyl]phenyl]-1,2-oxazol-3-yl]methyl]imidazol-2-yl]ethanol
CID 167451717
(1S)-1-[1-[[5-[4-(3,3-dimethylbut-1-ynyl)phenyl]-1,2-oxazol-3-yl]methyl]imidazol-2-yl]ethanol
CID 151682618
(1S)-1-[1-[[5-[4-[2-(6-methyl-3-pyridinyl)ethynyl]phenyl]-1,2-oxazol-3-yl]methyl]imidazol-2-yl]ethanol
CID 174239487
1-[1-[[5-[4-[2-[(1R,2R)-2-(methoxymethyl)cyclopropyl]ethynyl]phenyl]-1,2-oxazol-3-yl]methyl]imidazol-2-yl]ethanol
CID 166757148
2-hydroxy-1-[3-[4-[4-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]buta-1,3-diynyl]azetidin-1-yl]ethanone
CID 171521366
2-[6-[2-[4-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]-2-azaspiro[3.3]heptan-2-yl]acetamide
CID 171488219
1-[1-[[5-[4-[2-(4-methylsulfonylphenyl)ethynyl]phenyl]-1,2-oxazol-3-yl]methyl]imidazol-2-yl]ethanol
CID 174239420
1-[(1R,5S)-6-[2-[4-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]phenyl]ethynyl]-3-azabicyclo[3.1.0]hexan-3-yl]propan-1-one
CID 163588660

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[1-[[5-[4-[2-[4-(2-hydroxyethylamino)cyclohexyl]ethynyl]phenyl]-1,2-oxazol-3-yl]methyl]imidazol-2-yl]ethanol?
The IUPAC name of (1S)-1-[1-[[5-[4-[2-[4-(2-hydroxyethylamino)cyclohexyl]ethynyl]phenyl]-1,2-oxazol-3-yl]methyl]imidazol-2-yl]ethanol (CID 171488255) is (1S)-1-[1-[[5-[4-[2-[4-(2-hydroxyethylamino)cyclohexyl]ethynyl]phenyl]-1,2-oxazol-3-yl]methyl]imidazol-2-yl]ethanol.
What is the SMILES notation for (1S)-1-[1-[[5-[4-[2-[4-(2-hydroxyethylamino)cyclohexyl]ethynyl]phenyl]-1,2-oxazol-3-yl]methyl]imidazol-2-yl]ethanol?
The canonical SMILES for (1S)-1-[1-[[5-[4-[2-[4-(2-hydroxyethylamino)cyclohexyl]ethynyl]phenyl]-1,2-oxazol-3-yl]methyl]imidazol-2-yl]ethanol is C[C@H](O)c1nccn1Cc1cc(-c2ccc(C#CC3CCC(NCCO)CC3)cc2)on1.
What is the InChIKey of (1S)-1-[1-[[5-[4-[2-[4-(2-hydroxyethylamino)cyclohexyl]ethynyl]phenyl]-1,2-oxazol-3-yl]methyl]imidazol-2-yl]ethanol?
The InChIKey is CBKZUVKOIYJBFT-NLMOZGTASA-N. The full InChI is InChI=1S/C25H30N4O3/c1-18(31)25-27-12-14-29(25)17-23-16-24(32-28-23)21-8-4-19(5-9-21)2-3-20-6-10-22(11-7-20)26-13-15-30/h4-5,8-9,12,14,16,18,20,22,26,30-31H,6-7,10-11,13,15,17H2,1H3/t18-,20?,22?/m0/s1.
What are the key properties of (1S)-1-[1-[[5-[4-[2-[4-(2-hydroxyethylamino)cyclohexyl]ethynyl]phenyl]-1,2-oxazol-3-yl]methyl]imidazol-2-yl]ethanol?
(1S)-1-[1-[[5-[4-[2-[4-(2-hydroxyethylamino)cyclohexyl]ethynyl]phenyl]-1,2-oxazol-3-yl]methyl]imidazol-2-yl]ethanol has a molecular weight of 434.54 g/mol, XLogP of 3.13, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[1-[[5-[4-[2-[4-(2-hydroxyethylamino)cyclohexyl]ethynyl]phenyl]-1,2-oxazol-3-yl]methyl]imidazol-2-yl]ethanol is sourced from PubChem (CID 171488255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).