2-(3,5-difluorophenyl)-4-[[(2S,5R)-2,5-dimethylpiperazin-1-yl]methyl]-5-methyl-1,3-oxazole

C17H21F2N3O — CID 56756084

IUPAC2-(3,5-difluorophenyl)-4-[[(2S,5R)-2,5-dimethylpiperazin-1-yl]methyl]-5-methyl-1,3-oxazole
SMILESCc1oc(-c2cc(F)cc(F)c2)nc1CN1C[C@@H](C)NC[C@@H]1C
InChIInChI=1S/C17H21F2N3O/c1-10-8-22(11(2)7-20-10)9-16-12(3)23-17(21-16)13-4-14(18)6-15(19)5-13/h4-6,10-11,20H,7-9H2,1-3H3/t10-,11+/m1/s1
InChIKeyGCNVGCBSTSQYRI-MNOVXSKESA-N
MW321.37 g/mol
LogP3.11
Rot. Bonds3

About 2-(3,5-difluorophenyl)-4-[[(2S,5R)-2,5-dimethylpiperazin-1-yl]methyl]-5-methyl-1,3-oxazole

2-(3,5-difluorophenyl)-4-[[(2S,5R)-2,5-dimethylpiperazin-1-yl]methyl]-5-methyl-1,3-oxazole (PubChem CID 56756084) has the molecular formula C17H21F2N3O and a molecular weight of 321.37 g/mol. Its IUPAC name is 2-(3,5-difluorophenyl)-4-[[(2S,5R)-2,5-dimethylpiperazin-1-yl]methyl]-5-methyl-1,3-oxazole.

Molecular Properties

Compound Name2-(3,5-difluorophenyl)-4-[[(2S,5R)-2,5-dimethylpiperazin-1-yl]methyl]-5-methyl-1,3-oxazole
PubChem CID56756084
Molecular FormulaC17H21F2N3O
Molecular Weight321.37 g/mol
Exact Mass321.17
IUPAC Name2-(3,5-difluorophenyl)-4-[[(2S,5R)-2,5-dimethylpiperazin-1-yl]methyl]-5-methyl-1,3-oxazole
SMILESCc1oc(-c2cc(F)cc(F)c2)nc1CN1C[C@@H](C)NC[C@@H]1C
InChIInChI=1S/C17H21F2N3O/c1-10-8-22(11(2)7-20-10)9-16-12(3)23-17(21-16)13-4-14(18)6-15(19)5-13/h4-6,10-11,20H,7-9H2,1-3H3/t10-,11+/m1/s1
InChIKeyGCNVGCBSTSQYRI-MNOVXSKESA-N
XLogP3.11
TPSA41.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.37
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-difluorophenyl)-4-[[(2S,5R)-2,5-dimethylpiperazin-1-yl]methyl]-5-methyl-1,3-oxazole?
The IUPAC name of 2-(3,5-difluorophenyl)-4-[[(2S,5R)-2,5-dimethylpiperazin-1-yl]methyl]-5-methyl-1,3-oxazole (CID 56756084) is 2-(3,5-difluorophenyl)-4-[[(2S,5R)-2,5-dimethylpiperazin-1-yl]methyl]-5-methyl-1,3-oxazole.
What is the SMILES notation for 2-(3,5-difluorophenyl)-4-[[(2S,5R)-2,5-dimethylpiperazin-1-yl]methyl]-5-methyl-1,3-oxazole?
The canonical SMILES for 2-(3,5-difluorophenyl)-4-[[(2S,5R)-2,5-dimethylpiperazin-1-yl]methyl]-5-methyl-1,3-oxazole is Cc1oc(-c2cc(F)cc(F)c2)nc1CN1C[C@@H](C)NC[C@@H]1C.
What is the InChIKey of 2-(3,5-difluorophenyl)-4-[[(2S,5R)-2,5-dimethylpiperazin-1-yl]methyl]-5-methyl-1,3-oxazole?
The InChIKey is GCNVGCBSTSQYRI-MNOVXSKESA-N. The full InChI is InChI=1S/C17H21F2N3O/c1-10-8-22(11(2)7-20-10)9-16-12(3)23-17(21-16)13-4-14(18)6-15(19)5-13/h4-6,10-11,20H,7-9H2,1-3H3/t10-,11+/m1/s1.
What are the key properties of 2-(3,5-difluorophenyl)-4-[[(2S,5R)-2,5-dimethylpiperazin-1-yl]methyl]-5-methyl-1,3-oxazole?
2-(3,5-difluorophenyl)-4-[[(2S,5R)-2,5-dimethylpiperazin-1-yl]methyl]-5-methyl-1,3-oxazole has a molecular weight of 321.37 g/mol, XLogP of 3.11, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-difluorophenyl)-4-[[(2S,5R)-2,5-dimethylpiperazin-1-yl]methyl]-5-methyl-1,3-oxazole is sourced from PubChem (CID 56756084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).