(4S)-4-methyl-1-[4-(4-methylpiperazine-1-carbonyl)-1,3-oxazol-2-yl]hex-5-en-2-one

C16H23N3O3 — CID 159565900

IUPAC(4S)-4-methyl-1-[4-(4-methylpiperazine-1-carbonyl)-1,3-oxazol-2-yl]hex-5-en-2-one
SMILESC=C[C@@H](C)CC(=O)Cc1nc(C(=O)N2CCN(C)CC2)co1
InChIInChI=1S/C16H23N3O3/c1-4-12(2)9-13(20)10-15-17-14(11-22-15)16(21)19-7-5-18(3)6-8-19/h4,11-12H,1,5-10H2,2-3H3/t12-/m1/s1
InChIKeyMHEPBMZNZKSQPC-GFCCVEGCSA-N
MW305.38 g/mol
LogP1.39
Rot. Bonds6

About (4S)-4-methyl-1-[4-(4-methylpiperazine-1-carbonyl)-1,3-oxazol-2-yl]hex-5-en-2-one

(4S)-4-methyl-1-[4-(4-methylpiperazine-1-carbonyl)-1,3-oxazol-2-yl]hex-5-en-2-one (PubChem CID 159565900) has the molecular formula C16H23N3O3 and a molecular weight of 305.38 g/mol. Its IUPAC name is (4S)-4-methyl-1-[4-(4-methylpiperazine-1-carbonyl)-1,3-oxazol-2-yl]hex-5-en-2-one.

Molecular Properties

Compound Name(4S)-4-methyl-1-[4-(4-methylpiperazine-1-carbonyl)-1,3-oxazol-2-yl]hex-5-en-2-one
PubChem CID159565900
Molecular FormulaC16H23N3O3
Molecular Weight305.38 g/mol
Exact Mass305.17
IUPAC Name(4S)-4-methyl-1-[4-(4-methylpiperazine-1-carbonyl)-1,3-oxazol-2-yl]hex-5-en-2-one
SMILESC=C[C@@H](C)CC(=O)Cc1nc(C(=O)N2CCN(C)CC2)co1
InChIInChI=1S/C16H23N3O3/c1-4-12(2)9-13(20)10-15-17-14(11-22-15)16(21)19-7-5-18(3)6-8-19/h4,11-12H,1,5-10H2,2-3H3/t12-/m1/s1
InChIKeyMHEPBMZNZKSQPC-GFCCVEGCSA-N
XLogP1.39
TPSA66.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.38
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (4S)-4-methyl-1-[4-(4-methylpiperazine-1-carbonyl)-1,3-oxazol-2-yl]hex-5-en-2-one with MolForge

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Launch Full Analysis

Related Compounds

[2-[[butan-2-yl-[(2,5-dimethoxyphenyl)methyl]amino]methyl]-1,3-oxazol-4-yl]-(4-methylpiperazin-1-yl)methanone
CID 42834397
[2-[[1,3-benzodioxol-5-ylmethyl-[(2,5-dimethylphenyl)methyl]amino]methyl]-1,3-oxazol-4-yl]-(4-methylpiperazin-1-yl)methanone
CID 42832206
[2-[[(2-chlorophenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-1,3-oxazol-4-yl]-(4-methylpiperazin-1-yl)methanone
CID 42831470
[2-(methylaminomethyl)-1,3-oxazol-4-yl]-[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]methanone
CID 143943511
[2-[[(3-chlorophenyl)methyl-(1-phenylethyl)amino]methyl]-1,3-oxazol-4-yl]-(4-methylpiperazin-1-yl)methanone
CID 42831310
1-[4-(2-amino-1,3-oxazole-4-carbonyl)piperazin-1-yl]ethanone
CID 110850382
[2-(1,3-benzodioxol-5-yloxymethyl)-1,3-oxazol-4-yl]-(4-propan-2-ylpiperazin-1-yl)methanone
CID 56713168
1-[4-[2-[[(4-tert-butylphenyl)methyl-(3-methylbutan-2-yl)amino]methyl]-1,3-oxazole-4-carbonyl]piperazin-1-yl]ethanone
CID 42831355
[2-(1-amino-2-methylbutyl)-1,3-oxazol-4-yl]-morpholin-4-ylmethanone
CID 3435157
piperidin-1-yl-(2-propan-2-yl-1,3-oxazol-4-yl)methanone
CID 141385532
1-[4-[2-[[(2-chlorophenyl)methyl-(2-morpholin-4-ylethyl)amino]methyl]-1,3-oxazole-4-carbonyl]piperazin-1-yl]ethanone
CID 42833486
[2-[[2-(1H-indol-3-yl)ethyl-[[2-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-oxazol-4-yl]-(4-methylpiperazin-1-yl)methanone
CID 42831402

Frequently Asked Questions

What is the IUPAC name of (4S)-4-methyl-1-[4-(4-methylpiperazine-1-carbonyl)-1,3-oxazol-2-yl]hex-5-en-2-one?
The IUPAC name of (4S)-4-methyl-1-[4-(4-methylpiperazine-1-carbonyl)-1,3-oxazol-2-yl]hex-5-en-2-one (CID 159565900) is (4S)-4-methyl-1-[4-(4-methylpiperazine-1-carbonyl)-1,3-oxazol-2-yl]hex-5-en-2-one.
What is the SMILES notation for (4S)-4-methyl-1-[4-(4-methylpiperazine-1-carbonyl)-1,3-oxazol-2-yl]hex-5-en-2-one?
The canonical SMILES for (4S)-4-methyl-1-[4-(4-methylpiperazine-1-carbonyl)-1,3-oxazol-2-yl]hex-5-en-2-one is C=C[C@@H](C)CC(=O)Cc1nc(C(=O)N2CCN(C)CC2)co1.
What is the InChIKey of (4S)-4-methyl-1-[4-(4-methylpiperazine-1-carbonyl)-1,3-oxazol-2-yl]hex-5-en-2-one?
The InChIKey is MHEPBMZNZKSQPC-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H23N3O3/c1-4-12(2)9-13(20)10-15-17-14(11-22-15)16(21)19-7-5-18(3)6-8-19/h4,11-12H,1,5-10H2,2-3H3/t12-/m1/s1.
What are the key properties of (4S)-4-methyl-1-[4-(4-methylpiperazine-1-carbonyl)-1,3-oxazol-2-yl]hex-5-en-2-one?
(4S)-4-methyl-1-[4-(4-methylpiperazine-1-carbonyl)-1,3-oxazol-2-yl]hex-5-en-2-one has a molecular weight of 305.38 g/mol, XLogP of 1.39, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-methyl-1-[4-(4-methylpiperazine-1-carbonyl)-1,3-oxazol-2-yl]hex-5-en-2-one is sourced from PubChem (CID 159565900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).