(2S)-1-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)propan-1-one

C18H27N5O2 — CID 95322963

IUPAC(2S)-1-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
SMILESCc1cc(CN2CCN(C(=O)[C@@H](C)c3c(C)nn(C)c3C)CC2)on1
InChIInChI=1S/C18H27N5O2/c1-12-10-16(25-20-12)11-22-6-8-23(9-7-22)18(24)13(2)17-14(3)19-21(5)15(17)4/h10,13H,6-9,11H2,1-5H3/t13-/m0/s1
InChIKeyHMDKRCJMMZTKTF-ZDUSSCGKSA-N
MW345.45 g/mol
LogP1.78
Rot. Bonds4

About (2S)-1-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)propan-1-one

(2S)-1-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)propan-1-one (PubChem CID 95322963) has the molecular formula C18H27N5O2 and a molecular weight of 345.45 g/mol. Its IUPAC name is (2S)-1-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)propan-1-one.

Molecular Properties

Compound Name(2S)-1-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
PubChem CID95322963
Molecular FormulaC18H27N5O2
Molecular Weight345.45 g/mol
Exact Mass345.22
IUPAC Name(2S)-1-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
SMILESCc1cc(CN2CCN(C(=O)[C@@H](C)c3c(C)nn(C)c3C)CC2)on1
InChIInChI=1S/C18H27N5O2/c1-12-10-16(25-20-12)11-22-6-8-23(9-7-22)18(24)13(2)17-14(3)19-21(5)15(17)4/h10,13H,6-9,11H2,1-5H3/t13-/m0/s1
InChIKeyHMDKRCJMMZTKTF-ZDUSSCGKSA-N
XLogP1.78
TPSA67.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.45
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)propan-1-one?
The IUPAC name of (2S)-1-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)propan-1-one (CID 95322963) is (2S)-1-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)propan-1-one.
What is the SMILES notation for (2S)-1-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)propan-1-one?
The canonical SMILES for (2S)-1-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)propan-1-one is Cc1cc(CN2CCN(C(=O)[C@@H](C)c3c(C)nn(C)c3C)CC2)on1.
What is the InChIKey of (2S)-1-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)propan-1-one?
The InChIKey is HMDKRCJMMZTKTF-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H27N5O2/c1-12-10-16(25-20-12)11-22-6-8-23(9-7-22)18(24)13(2)17-14(3)19-21(5)15(17)4/h10,13H,6-9,11H2,1-5H3/t13-/m0/s1.
What are the key properties of (2S)-1-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)propan-1-one?
(2S)-1-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)propan-1-one has a molecular weight of 345.45 g/mol, XLogP of 1.78, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)propan-1-one is sourced from PubChem (CID 95322963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).