(5S)-1-(3-chlorophenyl)-4-[[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]-5-methylpiperazin-2-one

C16H19ClN4O3 — CID 97144902

IUPAC(5S)-1-(3-chlorophenyl)-4-[[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]-5-methylpiperazin-2-one
SMILESCOCc1noc(CN2CC(=O)N(c3cccc(Cl)c3)C[C@@H]2C)n1
InChIInChI=1S/C16H19ClN4O3/c1-11-7-21(13-5-3-4-12(17)6-13)16(22)9-20(11)8-15-18-14(10-23-2)19-24-15/h3-6,11H,7-10H2,1-2H3/t11-/m0/s1
InChIKeyCEEQAGUZMXKVCW-NSHDSACASA-N
MW350.81 g/mol
LogP2.11
Rot. Bonds5

About (5S)-1-(3-chlorophenyl)-4-[[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]-5-methylpiperazin-2-one

(5S)-1-(3-chlorophenyl)-4-[[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]-5-methylpiperazin-2-one (PubChem CID 97144902) has the molecular formula C16H19ClN4O3 and a molecular weight of 350.81 g/mol. Its IUPAC name is (5S)-1-(3-chlorophenyl)-4-[[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]-5-methylpiperazin-2-one.

Molecular Properties

Compound Name(5S)-1-(3-chlorophenyl)-4-[[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]-5-methylpiperazin-2-one
PubChem CID97144902
Molecular FormulaC16H19ClN4O3
Molecular Weight350.81 g/mol
Exact Mass350.11
IUPAC Name(5S)-1-(3-chlorophenyl)-4-[[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]-5-methylpiperazin-2-one
SMILESCOCc1noc(CN2CC(=O)N(c3cccc(Cl)c3)C[C@@H]2C)n1
InChIInChI=1S/C16H19ClN4O3/c1-11-7-21(13-5-3-4-12(17)6-13)16(22)9-20(11)8-15-18-14(10-23-2)19-24-15/h3-6,11H,7-10H2,1-2H3/t11-/m0/s1
InChIKeyCEEQAGUZMXKVCW-NSHDSACASA-N
XLogP2.11
TPSA71.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.81
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (5S)-1-(3-chlorophenyl)-4-[[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]-5-methylpiperazin-2-one?
The IUPAC name of (5S)-1-(3-chlorophenyl)-4-[[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]-5-methylpiperazin-2-one (CID 97144902) is (5S)-1-(3-chlorophenyl)-4-[[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]-5-methylpiperazin-2-one.
What is the SMILES notation for (5S)-1-(3-chlorophenyl)-4-[[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]-5-methylpiperazin-2-one?
The canonical SMILES for (5S)-1-(3-chlorophenyl)-4-[[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]-5-methylpiperazin-2-one is COCc1noc(CN2CC(=O)N(c3cccc(Cl)c3)C[C@@H]2C)n1.
What is the InChIKey of (5S)-1-(3-chlorophenyl)-4-[[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]-5-methylpiperazin-2-one?
The InChIKey is CEEQAGUZMXKVCW-NSHDSACASA-N. The full InChI is InChI=1S/C16H19ClN4O3/c1-11-7-21(13-5-3-4-12(17)6-13)16(22)9-20(11)8-15-18-14(10-23-2)19-24-15/h3-6,11H,7-10H2,1-2H3/t11-/m0/s1.
What are the key properties of (5S)-1-(3-chlorophenyl)-4-[[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]-5-methylpiperazin-2-one?
(5S)-1-(3-chlorophenyl)-4-[[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]-5-methylpiperazin-2-one has a molecular weight of 350.81 g/mol, XLogP of 2.11, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-1-(3-chlorophenyl)-4-[[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]-5-methylpiperazin-2-one is sourced from PubChem (CID 97144902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).