ethane;N-[1-[4-[2-[3-[[2-[(1S)-1-iodophosphanyloxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]ethynyl]phenyl]ethyl]oxetan-3-amine

C24H30IN4O3P — CID 142479649

IUPACethane;N-[1-[4-[2-[3-[[2-[(1S)-1-iodophosphanyloxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]ethynyl]phenyl]ethyl]oxetan-3-amine
SMILESCC.CC(NC1COC1)c1ccc(C#Cc2cc(Cn3ccnc3[C@H](C)OPI)no2)cc1
InChIInChI=1S/C22H24IN4O3P.C2H6/c1-15(25-20-13-28-14-20)18-6-3-17(4-7-18)5-8-21-11-19(26-29-21)12-27-10-9-24-22(27)16(2)30-31-23;1-2/h3-4,6-7,9-11,15-16,20,25,31H,12-14H2,1-2H3;1-2H3/t15?,16-;/m0./s1
InChIKeyPVEYQFVQECMHKU-UFUZRDLVSA-N
MW580.41 g/mol
LogP5.42
Rot. Bonds8

About ethane;N-[1-[4-[2-[3-[[2-[(1S)-1-iodophosphanyloxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]ethynyl]phenyl]ethyl]oxetan-3-amine

ethane;N-[1-[4-[2-[3-[[2-[(1S)-1-iodophosphanyloxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]ethynyl]phenyl]ethyl]oxetan-3-amine (PubChem CID 142479649) has the molecular formula C24H30IN4O3P and a molecular weight of 580.41 g/mol. Its IUPAC name is ethane;N-[1-[4-[2-[3-[[2-[(1S)-1-iodophosphanyloxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]ethynyl]phenyl]ethyl]oxetan-3-amine.

Molecular Properties

Compound Nameethane;N-[1-[4-[2-[3-[[2-[(1S)-1-iodophosphanyloxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]ethynyl]phenyl]ethyl]oxetan-3-amine
PubChem CID142479649
Molecular FormulaC24H30IN4O3P
Molecular Weight580.41 g/mol
Exact Mass580.11
IUPAC Nameethane;N-[1-[4-[2-[3-[[2-[(1S)-1-iodophosphanyloxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]ethynyl]phenyl]ethyl]oxetan-3-amine
SMILESCC.CC(NC1COC1)c1ccc(C#Cc2cc(Cn3ccnc3[C@H](C)OPI)no2)cc1
InChIInChI=1S/C22H24IN4O3P.C2H6/c1-15(25-20-13-28-14-20)18-6-3-17(4-7-18)5-8-21-11-19(26-29-21)12-27-10-9-24-22(27)16(2)30-31-23;1-2/h3-4,6-7,9-11,15-16,20,25,31H,12-14H2,1-2H3;1-2H3/t15?,16-;/m0./s1
InChIKeyPVEYQFVQECMHKU-UFUZRDLVSA-N
XLogP5.42
TPSA74.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.41
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethane;N-[1-[4-[2-[3-[[2-[(1S)-1-iodophosphanyloxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]ethynyl]phenyl]ethyl]oxetan-3-amine with MolForge

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Related Compounds

1-[4-[2-[3-[[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]ethynyl]phenyl]ethanol
CID 142479805
(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]phenyl]cyclopropane-1-carboxylic acid
CID 142479789
N-[[4-[2-[3-[(2-ethylimidazol-1-yl)methyl]-1,2-oxazol-5-yl]ethynyl]phenyl]methyl]oxetan-3-amine
CID 135387521
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
1-[1-[[5-[2-[4-(piperidin-1-ylmethyl)phenyl]ethynyl]-1,2-oxazol-3-yl]methyl]imidazol-2-yl]ethanol
CID 142479751
(1S)-1-[1-[[5-[2-[4-[3-(2,2-difluoropyrrolidin-1-yl)propoxy]phenyl]ethynyl]-1,2-oxazol-3-yl]methyl]imidazol-2-yl]ethanol
CID 162610156
3-[3-[2-[3-[[2-(1-hydroxyethyl)imidazol-1-yl]methyl]-1,2-oxazol-5-yl]ethynyl]phenyl]propan-1-ol
CID 142479675
1-[1-[[5-[2-[6-(2-morpholin-4-ylethoxy)-3-pyridinyl]ethynyl]-1,2-oxazol-3-yl]methyl]imidazol-2-yl]ethanol
CID 142479802
azetidin-3-yl-[4-[2-[3-[(2-ethylimidazol-1-yl)methyl]-1,2-oxazol-5-yl]ethynyl]phenyl]methanol
CID 142479488
[(1S)-1-[1-[(5-ethynyl-1,2-oxazol-3-yl)methyl]imidazol-2-yl]ethyl] acetate
CID 142479390
3-[4-[2-[3-[(2-ethylimidazol-1-yl)methyl]-1,2-oxazol-5-yl]ethynyl]phenoxy]propane-1,2-diol
CID 142479289

Frequently Asked Questions

What is the IUPAC name of ethane;N-[1-[4-[2-[3-[[2-[(1S)-1-iodophosphanyloxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]ethynyl]phenyl]ethyl]oxetan-3-amine?
The IUPAC name of ethane;N-[1-[4-[2-[3-[[2-[(1S)-1-iodophosphanyloxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]ethynyl]phenyl]ethyl]oxetan-3-amine (CID 142479649) is ethane;N-[1-[4-[2-[3-[[2-[(1S)-1-iodophosphanyloxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]ethynyl]phenyl]ethyl]oxetan-3-amine.
What is the SMILES notation for ethane;N-[1-[4-[2-[3-[[2-[(1S)-1-iodophosphanyloxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]ethynyl]phenyl]ethyl]oxetan-3-amine?
The canonical SMILES for ethane;N-[1-[4-[2-[3-[[2-[(1S)-1-iodophosphanyloxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]ethynyl]phenyl]ethyl]oxetan-3-amine is CC.CC(NC1COC1)c1ccc(C#Cc2cc(Cn3ccnc3[C@H](C)OPI)no2)cc1.
What is the InChIKey of ethane;N-[1-[4-[2-[3-[[2-[(1S)-1-iodophosphanyloxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]ethynyl]phenyl]ethyl]oxetan-3-amine?
The InChIKey is PVEYQFVQECMHKU-UFUZRDLVSA-N. The full InChI is InChI=1S/C22H24IN4O3P.C2H6/c1-15(25-20-13-28-14-20)18-6-3-17(4-7-18)5-8-21-11-19(26-29-21)12-27-10-9-24-22(27)16(2)30-31-23;1-2/h3-4,6-7,9-11,15-16,20,25,31H,12-14H2,1-2H3;1-2H3/t15?,16-;/m0./s1.
What are the key properties of ethane;N-[1-[4-[2-[3-[[2-[(1S)-1-iodophosphanyloxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]ethynyl]phenyl]ethyl]oxetan-3-amine?
ethane;N-[1-[4-[2-[3-[[2-[(1S)-1-iodophosphanyloxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]ethynyl]phenyl]ethyl]oxetan-3-amine has a molecular weight of 580.41 g/mol, XLogP of 5.42, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-[1-[4-[2-[3-[[2-[(1S)-1-iodophosphanyloxyethyl]imidazol-1-yl]methyl]-1,2-oxazol-5-yl]ethynyl]phenyl]ethyl]oxetan-3-amine is sourced from PubChem (CID 142479649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).