(3R)-3-methyl-4-[[5-methyl-2-(4-methylsulfanylphenyl)-1,3-oxazol-4-yl]methyl]piperazin-2-one

C17H21N3O2S — CID 95560870

IUPAC(3R)-3-methyl-4-[[5-methyl-2-(4-methylsulfanylphenyl)-1,3-oxazol-4-yl]methyl]piperazin-2-one
SMILESCSc1ccc(-c2nc(CN3CCNC(=O)[C@H]3C)c(C)o2)cc1
InChIInChI=1S/C17H21N3O2S/c1-11-16(21)18-8-9-20(11)10-15-12(2)22-17(19-15)13-4-6-14(23-3)7-5-13/h4-7,11H,8-10H2,1-3H3,(H,18,21)/t11-/m1/s1
InChIKeyPTQUBCSRWJKHNR-LLVKDONJSA-N
MW331.44 g/mol
LogP2.69
Rot. Bonds4

About (3R)-3-methyl-4-[[5-methyl-2-(4-methylsulfanylphenyl)-1,3-oxazol-4-yl]methyl]piperazin-2-one

(3R)-3-methyl-4-[[5-methyl-2-(4-methylsulfanylphenyl)-1,3-oxazol-4-yl]methyl]piperazin-2-one (PubChem CID 95560870) has the molecular formula C17H21N3O2S and a molecular weight of 331.44 g/mol. Its IUPAC name is (3R)-3-methyl-4-[[5-methyl-2-(4-methylsulfanylphenyl)-1,3-oxazol-4-yl]methyl]piperazin-2-one.

Molecular Properties

Compound Name(3R)-3-methyl-4-[[5-methyl-2-(4-methylsulfanylphenyl)-1,3-oxazol-4-yl]methyl]piperazin-2-one
PubChem CID95560870
Molecular FormulaC17H21N3O2S
Molecular Weight331.44 g/mol
Exact Mass331.14
IUPAC Name(3R)-3-methyl-4-[[5-methyl-2-(4-methylsulfanylphenyl)-1,3-oxazol-4-yl]methyl]piperazin-2-one
SMILESCSc1ccc(-c2nc(CN3CCNC(=O)[C@H]3C)c(C)o2)cc1
InChIInChI=1S/C17H21N3O2S/c1-11-16(21)18-8-9-20(11)10-15-12(2)22-17(19-15)13-4-6-14(23-3)7-5-13/h4-7,11H,8-10H2,1-3H3,(H,18,21)/t11-/m1/s1
InChIKeyPTQUBCSRWJKHNR-LLVKDONJSA-N
XLogP2.69
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3R)-3-methyl-4-[[5-methyl-2-(4-methylsulfanylphenyl)-1,3-oxazol-4-yl]methyl]piperazin-2-one with MolForge

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Related Compounds

5-methyl-4-[[(2S)-2-methylpiperazin-1-yl]methyl]-2-(4-methylsulfanylphenyl)-1,3-oxazole
CID 95221363
3-(3-fluorophenyl)-4-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methyl]piperazin-2-one
CID 45180573
4-[(2-ethylimidazol-1-yl)methyl]-5-methyl-2-(4-methylsulfanylphenyl)-1,3-oxazole
CID 56752749
(3R)-1-[[5-methyl-2-(4-methylsulfanylphenyl)-1,3-oxazol-4-yl]methyl]piperidin-3-ol
CID 95468992
N-methyl-2-[1-[[5-methyl-2-(4-methylsulfanylphenyl)-1,3-oxazol-4-yl]methyl]piperidin-4-yl]acetamide
CID 56861117
3-methyl-4-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-2-one
CID 136524266
4-[(3,6-dichloro-2-pyridinyl)methyl]-3-methylpiperazin-2-one
CID 63595615
methyl 4-[4-[[(2S)-4-ethyl-2-methyl-3-oxopiperazin-1-yl]methyl]-5-methyl-1,3-oxazol-2-yl]benzoate
CID 42286543
5-methyl-2-(4-methylsulfanylphenyl)-4-[[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]-1,3-oxazole
CID 56878040
5-methyl-2-(4-methylsulfanylphenyl)-4-[[4-(pyridin-3-ylmethoxy)piperidin-1-yl]methyl]-1,3-oxazole
CID 42100915
4-[[4-(4-chlorophenyl)phenyl]methyl]-3-methylpiperazin-2-one
CID 74239154
[(3aR,6aR)-2-[[5-methyl-2-(4-methylsulfanylphenyl)-1,3-oxazol-4-yl]methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methanol
CID 133116636

Frequently Asked Questions

What is the IUPAC name of (3R)-3-methyl-4-[[5-methyl-2-(4-methylsulfanylphenyl)-1,3-oxazol-4-yl]methyl]piperazin-2-one?
The IUPAC name of (3R)-3-methyl-4-[[5-methyl-2-(4-methylsulfanylphenyl)-1,3-oxazol-4-yl]methyl]piperazin-2-one (CID 95560870) is (3R)-3-methyl-4-[[5-methyl-2-(4-methylsulfanylphenyl)-1,3-oxazol-4-yl]methyl]piperazin-2-one.
What is the SMILES notation for (3R)-3-methyl-4-[[5-methyl-2-(4-methylsulfanylphenyl)-1,3-oxazol-4-yl]methyl]piperazin-2-one?
The canonical SMILES for (3R)-3-methyl-4-[[5-methyl-2-(4-methylsulfanylphenyl)-1,3-oxazol-4-yl]methyl]piperazin-2-one is CSc1ccc(-c2nc(CN3CCNC(=O)[C@H]3C)c(C)o2)cc1.
What is the InChIKey of (3R)-3-methyl-4-[[5-methyl-2-(4-methylsulfanylphenyl)-1,3-oxazol-4-yl]methyl]piperazin-2-one?
The InChIKey is PTQUBCSRWJKHNR-LLVKDONJSA-N. The full InChI is InChI=1S/C17H21N3O2S/c1-11-16(21)18-8-9-20(11)10-15-12(2)22-17(19-15)13-4-6-14(23-3)7-5-13/h4-7,11H,8-10H2,1-3H3,(H,18,21)/t11-/m1/s1.
What are the key properties of (3R)-3-methyl-4-[[5-methyl-2-(4-methylsulfanylphenyl)-1,3-oxazol-4-yl]methyl]piperazin-2-one?
(3R)-3-methyl-4-[[5-methyl-2-(4-methylsulfanylphenyl)-1,3-oxazol-4-yl]methyl]piperazin-2-one has a molecular weight of 331.44 g/mol, XLogP of 2.69, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-methyl-4-[[5-methyl-2-(4-methylsulfanylphenyl)-1,3-oxazol-4-yl]methyl]piperazin-2-one is sourced from PubChem (CID 95560870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).