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

C22H27N5O3 — CID 162675660

IUPAC(1S)-1-[1-[[5-[2-[4-[3-(2-aminoethylamino)propoxy]phenyl]ethynyl]-1,2-oxazol-3-yl]methyl]imidazol-2-yl]ethanol
SMILESC[C@H](O)c1nccn1Cc1cc(C#Cc2ccc(OCCCNCCN)cc2)on1
InChIInChI=1S/C22H27N5O3/c1-17(28)22-25-12-13-27(22)16-19-15-21(30-26-19)8-5-18-3-6-20(7-4-18)29-14-2-10-24-11-9-23/h3-4,6-7,12-13,15,17,24,28H,2,9-11,14,16,23H2,1H3/t17-/m0/s1
InChIKeyUNTMFNDWEVZFQX-KRWDZBQOSA-N
MW409.49 g/mol
LogP1.69
Rot. Bonds10

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

(1S)-1-[1-[[5-[2-[4-[3-(2-aminoethylamino)propoxy]phenyl]ethynyl]-1,2-oxazol-3-yl]methyl]imidazol-2-yl]ethanol (PubChem CID 162675660) has the molecular formula C22H27N5O3 and a molecular weight of 409.49 g/mol. Its IUPAC name is (1S)-1-[1-[[5-[2-[4-[3-(2-aminoethylamino)propoxy]phenyl]ethynyl]-1,2-oxazol-3-yl]methyl]imidazol-2-yl]ethanol.

Molecular Properties

Compound Name(1S)-1-[1-[[5-[2-[4-[3-(2-aminoethylamino)propoxy]phenyl]ethynyl]-1,2-oxazol-3-yl]methyl]imidazol-2-yl]ethanol
PubChem CID162675660
Molecular FormulaC22H27N5O3
Molecular Weight409.49 g/mol
Exact Mass409.21
IUPAC Name(1S)-1-[1-[[5-[2-[4-[3-(2-aminoethylamino)propoxy]phenyl]ethynyl]-1,2-oxazol-3-yl]methyl]imidazol-2-yl]ethanol
SMILESC[C@H](O)c1nccn1Cc1cc(C#Cc2ccc(OCCCNCCN)cc2)on1
InChIInChI=1S/C22H27N5O3/c1-17(28)22-25-12-13-27(22)16-19-15-21(30-26-19)8-5-18-3-6-20(7-4-18)29-14-2-10-24-11-9-23/h3-4,6-7,12-13,15,17,24,28H,2,9-11,14,16,23H2,1H3/t17-/m0/s1
InChIKeyUNTMFNDWEVZFQX-KRWDZBQOSA-N
XLogP1.69
TPSA111.36 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 51.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[1-[[5-[2-[4-[3-(2-aminoethylamino)propoxy]phenyl]ethynyl]-1,2-oxazol-3-yl]methyl]imidazol-2-yl]ethanol?
The IUPAC name of (1S)-1-[1-[[5-[2-[4-[3-(2-aminoethylamino)propoxy]phenyl]ethynyl]-1,2-oxazol-3-yl]methyl]imidazol-2-yl]ethanol (CID 162675660) is (1S)-1-[1-[[5-[2-[4-[3-(2-aminoethylamino)propoxy]phenyl]ethynyl]-1,2-oxazol-3-yl]methyl]imidazol-2-yl]ethanol.
What is the SMILES notation for (1S)-1-[1-[[5-[2-[4-[3-(2-aminoethylamino)propoxy]phenyl]ethynyl]-1,2-oxazol-3-yl]methyl]imidazol-2-yl]ethanol?
The canonical SMILES for (1S)-1-[1-[[5-[2-[4-[3-(2-aminoethylamino)propoxy]phenyl]ethynyl]-1,2-oxazol-3-yl]methyl]imidazol-2-yl]ethanol is C[C@H](O)c1nccn1Cc1cc(C#Cc2ccc(OCCCNCCN)cc2)on1.
What is the InChIKey of (1S)-1-[1-[[5-[2-[4-[3-(2-aminoethylamino)propoxy]phenyl]ethynyl]-1,2-oxazol-3-yl]methyl]imidazol-2-yl]ethanol?
The InChIKey is UNTMFNDWEVZFQX-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H27N5O3/c1-17(28)22-25-12-13-27(22)16-19-15-21(30-26-19)8-5-18-3-6-20(7-4-18)29-14-2-10-24-11-9-23/h3-4,6-7,12-13,15,17,24,28H,2,9-11,14,16,23H2,1H3/t17-/m0/s1.
What are the key properties of (1S)-1-[1-[[5-[2-[4-[3-(2-aminoethylamino)propoxy]phenyl]ethynyl]-1,2-oxazol-3-yl]methyl]imidazol-2-yl]ethanol?
(1S)-1-[1-[[5-[2-[4-[3-(2-aminoethylamino)propoxy]phenyl]ethynyl]-1,2-oxazol-3-yl]methyl]imidazol-2-yl]ethanol has a molecular weight of 409.49 g/mol, XLogP of 1.69, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[1-[[5-[2-[4-[3-(2-aminoethylamino)propoxy]phenyl]ethynyl]-1,2-oxazol-3-yl]methyl]imidazol-2-yl]ethanol is sourced from PubChem (CID 162675660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).