5-[4-[2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethynyl]phenyl]-3-[[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazole

C34H39N5O3 — CID 167451758

IUPAC5-[4-[2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethynyl]phenyl]-3-[[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazole
SMILESC[C@H](OC1CCCCO1)c1nccn1Cc1cc(-c2ccc(C#Cc3ccc(CN4CCN(C)CC4)cc3)cc2)on1
InChIInChI=1S/C34H39N5O3/c1-26(41-33-5-3-4-22-40-33)34-35-16-17-39(34)25-31-23-32(42-36-31)30-14-12-28(13-15-30)7-6-27-8-10-29(11-9-27)24-38-20-18-37(2)19-21-38/h8-17,23,26,33H,3-5,18-22,24-25H2,1-2H3/t26-,33?/m0/s1
InChIKeyXXIZWLYZIKOLHC-AYTRYJACSA-N
MW565.72 g/mol
LogP5.34
Rot. Bonds8

About 5-[4-[2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethynyl]phenyl]-3-[[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazole

5-[4-[2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethynyl]phenyl]-3-[[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazole (PubChem CID 167451758) has the molecular formula C34H39N5O3 and a molecular weight of 565.72 g/mol. Its IUPAC name is 5-[4-[2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethynyl]phenyl]-3-[[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazole.

Molecular Properties

Compound Name5-[4-[2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethynyl]phenyl]-3-[[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazole
PubChem CID167451758
Molecular FormulaC34H39N5O3
Molecular Weight565.72 g/mol
Exact Mass565.31
IUPAC Name5-[4-[2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethynyl]phenyl]-3-[[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazole
SMILESC[C@H](OC1CCCCO1)c1nccn1Cc1cc(-c2ccc(C#Cc3ccc(CN4CCN(C)CC4)cc3)cc2)on1
InChIInChI=1S/C34H39N5O3/c1-26(41-33-5-3-4-22-40-33)34-35-16-17-39(34)25-31-23-32(42-36-31)30-14-12-28(13-15-30)7-6-27-8-10-29(11-9-27)24-38-20-18-37(2)19-21-38/h8-17,23,26,33H,3-5,18-22,24-25H2,1-2H3/t26-,33?/m0/s1
InChIKeyXXIZWLYZIKOLHC-AYTRYJACSA-N
XLogP5.34
TPSA68.79 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.72
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethynyl]phenyl]-3-[[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazole?
The IUPAC name of 5-[4-[2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethynyl]phenyl]-3-[[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazole (CID 167451758) is 5-[4-[2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethynyl]phenyl]-3-[[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazole.
What is the SMILES notation for 5-[4-[2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethynyl]phenyl]-3-[[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazole?
The canonical SMILES for 5-[4-[2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethynyl]phenyl]-3-[[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazole is C[C@H](OC1CCCCO1)c1nccn1Cc1cc(-c2ccc(C#Cc3ccc(CN4CCN(C)CC4)cc3)cc2)on1.
What is the InChIKey of 5-[4-[2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethynyl]phenyl]-3-[[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazole?
The InChIKey is XXIZWLYZIKOLHC-AYTRYJACSA-N. The full InChI is InChI=1S/C34H39N5O3/c1-26(41-33-5-3-4-22-40-33)34-35-16-17-39(34)25-31-23-32(42-36-31)30-14-12-28(13-15-30)7-6-27-8-10-29(11-9-27)24-38-20-18-37(2)19-21-38/h8-17,23,26,33H,3-5,18-22,24-25H2,1-2H3/t26-,33?/m0/s1.
What are the key properties of 5-[4-[2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethynyl]phenyl]-3-[[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazole?
5-[4-[2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethynyl]phenyl]-3-[[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazole has a molecular weight of 565.72 g/mol, XLogP of 5.34, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethynyl]phenyl]-3-[[2-[(1S)-1-(oxan-2-yloxy)ethyl]imidazol-1-yl]methyl]-1,2-oxazole is sourced from PubChem (CID 167451758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).