(3S)-1-[(2-chlorophenyl)methyl]-3-methyl-4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazine-2,5-dione

C17H18ClN3O3 — CID 165425308

IUPAC(3S)-1-[(2-chlorophenyl)methyl]-3-methyl-4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazine-2,5-dione
SMILESCc1cc(CN2C(=O)CN(Cc3ccccc3Cl)C(=O)[C@@H]2C)on1
InChIInChI=1S/C17H18ClN3O3/c1-11-7-14(24-19-11)9-21-12(2)17(23)20(10-16(21)22)8-13-5-3-4-6-15(13)18/h3-7,12H,8-10H2,1-2H3/t12-/m0/s1
InChIKeyMKJWIOGDSJFEJS-LBPRGKRZSA-N
MW347.80 g/mol
LogP2.40
Rot. Bonds4

About (3S)-1-[(2-chlorophenyl)methyl]-3-methyl-4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazine-2,5-dione

(3S)-1-[(2-chlorophenyl)methyl]-3-methyl-4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazine-2,5-dione (PubChem CID 165425308) has the molecular formula C17H18ClN3O3 and a molecular weight of 347.80 g/mol. Its IUPAC name is (3S)-1-[(2-chlorophenyl)methyl]-3-methyl-4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazine-2,5-dione.

Molecular Properties

Compound Name(3S)-1-[(2-chlorophenyl)methyl]-3-methyl-4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazine-2,5-dione
PubChem CID165425308
Molecular FormulaC17H18ClN3O3
Molecular Weight347.80 g/mol
Exact Mass347.10
IUPAC Name(3S)-1-[(2-chlorophenyl)methyl]-3-methyl-4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazine-2,5-dione
SMILESCc1cc(CN2C(=O)CN(Cc3ccccc3Cl)C(=O)[C@@H]2C)on1
InChIInChI=1S/C17H18ClN3O3/c1-11-7-14(24-19-11)9-21-12(2)17(23)20(10-16(21)22)8-13-5-3-4-6-15(13)18/h3-7,12H,8-10H2,1-2H3/t12-/m0/s1
InChIKeyMKJWIOGDSJFEJS-LBPRGKRZSA-N
XLogP2.40
TPSA66.65 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.80
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3S)-1-[(2-chlorophenyl)methyl]-3-methyl-4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazine-2,5-dione with MolForge

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Related Compounds

(3S)-1-[(2-chlorophenyl)methyl]-4-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-3-methylpiperazine-2,5-dione
CID 165425954
(3S)-1-[(2-chlorophenyl)methyl]-4-(3-hydroxypropyl)-3-methylpiperazine-2,5-dione
CID 165422511
(3S)-1-[(2-chlorophenyl)methyl]-4-(5-fluoropentyl)-3-methylpiperazine-2,5-dione
CID 165421903
(3S)-1-[(2-chlorophenyl)methyl]-4-(2-cyclohexylethyl)-3-methylpiperazine-2,5-dione
CID 165418539
(3S)-1-[(2-chlorophenyl)methyl]-3-methyl-4-(3-pyrazol-1-ylpropyl)piperazine-2,5-dione
CID 165417712
(3S)-1-[(2-chlorophenyl)methyl]-3-methyl-4-(2-methylsulfonylethyl)piperazine-2,5-dione;formic acid
CID 171322747
(3R)-3-methyl-4-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl]-1-propylpiperazine-2,5-dione
CID 165422011
2-(2-chlorophenyl)-1-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]ethanone
CID 56810432
(3R)-1-benzyl-4-[(5-chloro-2-fluorophenyl)methyl]-3-methylpiperazine-2,5-dione
CID 165424500
5-[[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]methyl]-3-methyl-1,2-oxazole
CID 30142329
(5S)-7-[(2-chlorophenyl)methyl]-3-(1-ethylpyrazol-4-yl)-5-methyl-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one
CID 163311700
(5R)-7-benzyl-5-methyl-3-(3-methyl-1,2-oxazol-5-yl)-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one
CID 163307619

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(2-chlorophenyl)methyl]-3-methyl-4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazine-2,5-dione?
The IUPAC name of (3S)-1-[(2-chlorophenyl)methyl]-3-methyl-4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazine-2,5-dione (CID 165425308) is (3S)-1-[(2-chlorophenyl)methyl]-3-methyl-4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazine-2,5-dione.
What is the SMILES notation for (3S)-1-[(2-chlorophenyl)methyl]-3-methyl-4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazine-2,5-dione?
The canonical SMILES for (3S)-1-[(2-chlorophenyl)methyl]-3-methyl-4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazine-2,5-dione is Cc1cc(CN2C(=O)CN(Cc3ccccc3Cl)C(=O)[C@@H]2C)on1.
What is the InChIKey of (3S)-1-[(2-chlorophenyl)methyl]-3-methyl-4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazine-2,5-dione?
The InChIKey is MKJWIOGDSJFEJS-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H18ClN3O3/c1-11-7-14(24-19-11)9-21-12(2)17(23)20(10-16(21)22)8-13-5-3-4-6-15(13)18/h3-7,12H,8-10H2,1-2H3/t12-/m0/s1.
What are the key properties of (3S)-1-[(2-chlorophenyl)methyl]-3-methyl-4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazine-2,5-dione?
(3S)-1-[(2-chlorophenyl)methyl]-3-methyl-4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazine-2,5-dione has a molecular weight of 347.80 g/mol, XLogP of 2.40, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(2-chlorophenyl)methyl]-3-methyl-4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazine-2,5-dione is sourced from PubChem (CID 165425308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).