[4-[(2S)-2-(2,5-dimethylphenyl)-2-hydroxyethyl]piperazin-1-yl]-(3-methyl-1,2-oxazol-5-yl)methanone

C19H25N3O3 — CID 95899794

IUPAC[4-[(2S)-2-(2,5-dimethylphenyl)-2-hydroxyethyl]piperazin-1-yl]-(3-methyl-1,2-oxazol-5-yl)methanone
SMILESCc1ccc(C)c([C@H](O)CN2CCN(C(=O)c3cc(C)no3)CC2)c1
InChIInChI=1S/C19H25N3O3/c1-13-4-5-14(2)16(10-13)17(23)12-21-6-8-22(9-7-21)19(24)18-11-15(3)20-25-18/h4-5,10-11,17,23H,6-9,12H2,1-3H3/t17-/m1/s1
InChIKeyBJSWAJVCRIYEOF-QGZVFWFLSA-N
MW343.43 g/mol
LogP2.09
Rot. Bonds4

About [4-[(2S)-2-(2,5-dimethylphenyl)-2-hydroxyethyl]piperazin-1-yl]-(3-methyl-1,2-oxazol-5-yl)methanone

[4-[(2S)-2-(2,5-dimethylphenyl)-2-hydroxyethyl]piperazin-1-yl]-(3-methyl-1,2-oxazol-5-yl)methanone (PubChem CID 95899794) has the molecular formula C19H25N3O3 and a molecular weight of 343.43 g/mol. Its IUPAC name is [4-[(2S)-2-(2,5-dimethylphenyl)-2-hydroxyethyl]piperazin-1-yl]-(3-methyl-1,2-oxazol-5-yl)methanone.

Molecular Properties

Compound Name[4-[(2S)-2-(2,5-dimethylphenyl)-2-hydroxyethyl]piperazin-1-yl]-(3-methyl-1,2-oxazol-5-yl)methanone
PubChem CID95899794
Molecular FormulaC19H25N3O3
Molecular Weight343.43 g/mol
Exact Mass343.19
IUPAC Name[4-[(2S)-2-(2,5-dimethylphenyl)-2-hydroxyethyl]piperazin-1-yl]-(3-methyl-1,2-oxazol-5-yl)methanone
SMILESCc1ccc(C)c([C@H](O)CN2CCN(C(=O)c3cc(C)no3)CC2)c1
InChIInChI=1S/C19H25N3O3/c1-13-4-5-14(2)16(10-13)17(23)12-21-6-8-22(9-7-21)19(24)18-11-15(3)20-25-18/h4-5,10-11,17,23H,6-9,12H2,1-3H3/t17-/m1/s1
InChIKeyBJSWAJVCRIYEOF-QGZVFWFLSA-N
XLogP2.09
TPSA69.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-[(2S)-2-(2,5-dimethylphenyl)-2-hydroxyethyl]piperazin-1-yl]-(3-methyl-1,2-oxazol-5-yl)methanone?
The IUPAC name of [4-[(2S)-2-(2,5-dimethylphenyl)-2-hydroxyethyl]piperazin-1-yl]-(3-methyl-1,2-oxazol-5-yl)methanone (CID 95899794) is [4-[(2S)-2-(2,5-dimethylphenyl)-2-hydroxyethyl]piperazin-1-yl]-(3-methyl-1,2-oxazol-5-yl)methanone.
What is the SMILES notation for [4-[(2S)-2-(2,5-dimethylphenyl)-2-hydroxyethyl]piperazin-1-yl]-(3-methyl-1,2-oxazol-5-yl)methanone?
The canonical SMILES for [4-[(2S)-2-(2,5-dimethylphenyl)-2-hydroxyethyl]piperazin-1-yl]-(3-methyl-1,2-oxazol-5-yl)methanone is Cc1ccc(C)c([C@H](O)CN2CCN(C(=O)c3cc(C)no3)CC2)c1.
What is the InChIKey of [4-[(2S)-2-(2,5-dimethylphenyl)-2-hydroxyethyl]piperazin-1-yl]-(3-methyl-1,2-oxazol-5-yl)methanone?
The InChIKey is BJSWAJVCRIYEOF-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H25N3O3/c1-13-4-5-14(2)16(10-13)17(23)12-21-6-8-22(9-7-21)19(24)18-11-15(3)20-25-18/h4-5,10-11,17,23H,6-9,12H2,1-3H3/t17-/m1/s1.
What are the key properties of [4-[(2S)-2-(2,5-dimethylphenyl)-2-hydroxyethyl]piperazin-1-yl]-(3-methyl-1,2-oxazol-5-yl)methanone?
[4-[(2S)-2-(2,5-dimethylphenyl)-2-hydroxyethyl]piperazin-1-yl]-(3-methyl-1,2-oxazol-5-yl)methanone has a molecular weight of 343.43 g/mol, XLogP of 2.09, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2S)-2-(2,5-dimethylphenyl)-2-hydroxyethyl]piperazin-1-yl]-(3-methyl-1,2-oxazol-5-yl)methanone is sourced from PubChem (CID 95899794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).