N-[[2-[4-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-N-methyl-2-(3-methyl-1,2-oxazol-5-yl)acetamide

C27H34N4O2 — CID 44570452

IUPACN-[[2-[4-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-N-methyl-2-(3-methyl-1,2-oxazol-5-yl)acetamide
SMILESCc1cc(CC(=O)N(C)Cc2ccccc2-c2ccc(CN3C[C@@H](C)N[C@@H](C)C3)cc2)on1
InChIInChI=1S/C27H34N4O2/c1-19-13-25(33-29-19)14-27(32)30(4)18-24-7-5-6-8-26(24)23-11-9-22(10-12-23)17-31-15-20(2)28-21(3)16-31/h5-13,20-21,28H,14-18H2,1-4H3/t20-,21+
InChIKeyXDZZEIOBAUKKMP-OYRHEFFESA-N
MW446.60 g/mol
LogP4.03
Rot. Bonds7

About N-[[2-[4-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-N-methyl-2-(3-methyl-1,2-oxazol-5-yl)acetamide

N-[[2-[4-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-N-methyl-2-(3-methyl-1,2-oxazol-5-yl)acetamide (PubChem CID 44570452) has the molecular formula C27H34N4O2 and a molecular weight of 446.60 g/mol. Its IUPAC name is N-[[2-[4-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-N-methyl-2-(3-methyl-1,2-oxazol-5-yl)acetamide.

Molecular Properties

Compound NameN-[[2-[4-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-N-methyl-2-(3-methyl-1,2-oxazol-5-yl)acetamide
PubChem CID44570452
Molecular FormulaC27H34N4O2
Molecular Weight446.60 g/mol
Exact Mass446.27
IUPAC NameN-[[2-[4-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-N-methyl-2-(3-methyl-1,2-oxazol-5-yl)acetamide
SMILESCc1cc(CC(=O)N(C)Cc2ccccc2-c2ccc(CN3C[C@@H](C)N[C@@H](C)C3)cc2)on1
InChIInChI=1S/C27H34N4O2/c1-19-13-25(33-29-19)14-27(32)30(4)18-24-7-5-6-8-26(24)23-11-9-22(10-12-23)17-31-15-20(2)28-21(3)16-31/h5-13,20-21,28H,14-18H2,1-4H3/t20-,21+
InChIKeyXDZZEIOBAUKKMP-OYRHEFFESA-N
XLogP4.03
TPSA61.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.60
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[2-[4-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-N-methyl-2-(3-methyl-1,2-oxazol-5-yl)acetamide?
The IUPAC name of N-[[2-[4-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-N-methyl-2-(3-methyl-1,2-oxazol-5-yl)acetamide (CID 44570452) is N-[[2-[4-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-N-methyl-2-(3-methyl-1,2-oxazol-5-yl)acetamide.
What is the SMILES notation for N-[[2-[4-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-N-methyl-2-(3-methyl-1,2-oxazol-5-yl)acetamide?
The canonical SMILES for N-[[2-[4-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-N-methyl-2-(3-methyl-1,2-oxazol-5-yl)acetamide is Cc1cc(CC(=O)N(C)Cc2ccccc2-c2ccc(CN3C[C@@H](C)N[C@@H](C)C3)cc2)on1.
What is the InChIKey of N-[[2-[4-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-N-methyl-2-(3-methyl-1,2-oxazol-5-yl)acetamide?
The InChIKey is XDZZEIOBAUKKMP-OYRHEFFESA-N. The full InChI is InChI=1S/C27H34N4O2/c1-19-13-25(33-29-19)14-27(32)30(4)18-24-7-5-6-8-26(24)23-11-9-22(10-12-23)17-31-15-20(2)28-21(3)16-31/h5-13,20-21,28H,14-18H2,1-4H3/t20-,21+.
What are the key properties of N-[[2-[4-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-N-methyl-2-(3-methyl-1,2-oxazol-5-yl)acetamide?
N-[[2-[4-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-N-methyl-2-(3-methyl-1,2-oxazol-5-yl)acetamide has a molecular weight of 446.60 g/mol, XLogP of 4.03, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[4-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-N-methyl-2-(3-methyl-1,2-oxazol-5-yl)acetamide is sourced from PubChem (CID 44570452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).