(3S)-4-[5-[(3,4-difluorophenoxy)methyl]-1,2-oxazole-3-carbonyl]-1-ethyl-3-methylpiperazin-2-one

C18H19F2N3O4 — CID 42217297

IUPAC(3S)-4-[5-[(3,4-difluorophenoxy)methyl]-1,2-oxazole-3-carbonyl]-1-ethyl-3-methylpiperazin-2-one
SMILESCCN1CCN(C(=O)c2cc(COc3ccc(F)c(F)c3)on2)[C@@H](C)C1=O
InChIInChI=1S/C18H19F2N3O4/c1-3-22-6-7-23(11(2)17(22)24)18(25)16-9-13(27-21-16)10-26-12-4-5-14(19)15(20)8-12/h4-5,8-9,11H,3,6-7,10H2,1-2H3/t11-/m0/s1
InChIKeyBSOIWHHDMBZYNJ-NSHDSACASA-N
MW379.36 g/mol
LogP2.22
Rot. Bonds5

About (3S)-4-[5-[(3,4-difluorophenoxy)methyl]-1,2-oxazole-3-carbonyl]-1-ethyl-3-methylpiperazin-2-one

(3S)-4-[5-[(3,4-difluorophenoxy)methyl]-1,2-oxazole-3-carbonyl]-1-ethyl-3-methylpiperazin-2-one (PubChem CID 42217297) has the molecular formula C18H19F2N3O4 and a molecular weight of 379.36 g/mol. Its IUPAC name is (3S)-4-[5-[(3,4-difluorophenoxy)methyl]-1,2-oxazole-3-carbonyl]-1-ethyl-3-methylpiperazin-2-one.

Molecular Properties

Compound Name(3S)-4-[5-[(3,4-difluorophenoxy)methyl]-1,2-oxazole-3-carbonyl]-1-ethyl-3-methylpiperazin-2-one
PubChem CID42217297
Molecular FormulaC18H19F2N3O4
Molecular Weight379.36 g/mol
Exact Mass379.13
IUPAC Name(3S)-4-[5-[(3,4-difluorophenoxy)methyl]-1,2-oxazole-3-carbonyl]-1-ethyl-3-methylpiperazin-2-one
SMILESCCN1CCN(C(=O)c2cc(COc3ccc(F)c(F)c3)on2)[C@@H](C)C1=O
InChIInChI=1S/C18H19F2N3O4/c1-3-22-6-7-23(11(2)17(22)24)18(25)16-9-13(27-21-16)10-26-12-4-5-14(19)15(20)8-12/h4-5,8-9,11H,3,6-7,10H2,1-2H3/t11-/m0/s1
InChIKeyBSOIWHHDMBZYNJ-NSHDSACASA-N
XLogP2.22
TPSA75.88 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.36
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-[5-[(3,4-difluorophenoxy)methyl]-1,2-oxazole-3-carbonyl]-1-ethyl-3-methylpiperazin-2-one?
The IUPAC name of (3S)-4-[5-[(3,4-difluorophenoxy)methyl]-1,2-oxazole-3-carbonyl]-1-ethyl-3-methylpiperazin-2-one (CID 42217297) is (3S)-4-[5-[(3,4-difluorophenoxy)methyl]-1,2-oxazole-3-carbonyl]-1-ethyl-3-methylpiperazin-2-one.
What is the SMILES notation for (3S)-4-[5-[(3,4-difluorophenoxy)methyl]-1,2-oxazole-3-carbonyl]-1-ethyl-3-methylpiperazin-2-one?
The canonical SMILES for (3S)-4-[5-[(3,4-difluorophenoxy)methyl]-1,2-oxazole-3-carbonyl]-1-ethyl-3-methylpiperazin-2-one is CCN1CCN(C(=O)c2cc(COc3ccc(F)c(F)c3)on2)[C@@H](C)C1=O.
What is the InChIKey of (3S)-4-[5-[(3,4-difluorophenoxy)methyl]-1,2-oxazole-3-carbonyl]-1-ethyl-3-methylpiperazin-2-one?
The InChIKey is BSOIWHHDMBZYNJ-NSHDSACASA-N. The full InChI is InChI=1S/C18H19F2N3O4/c1-3-22-6-7-23(11(2)17(22)24)18(25)16-9-13(27-21-16)10-26-12-4-5-14(19)15(20)8-12/h4-5,8-9,11H,3,6-7,10H2,1-2H3/t11-/m0/s1.
What are the key properties of (3S)-4-[5-[(3,4-difluorophenoxy)methyl]-1,2-oxazole-3-carbonyl]-1-ethyl-3-methylpiperazin-2-one?
(3S)-4-[5-[(3,4-difluorophenoxy)methyl]-1,2-oxazole-3-carbonyl]-1-ethyl-3-methylpiperazin-2-one has a molecular weight of 379.36 g/mol, XLogP of 2.22, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[5-[(3,4-difluorophenoxy)methyl]-1,2-oxazole-3-carbonyl]-1-ethyl-3-methylpiperazin-2-one is sourced from PubChem (CID 42217297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).