2-[(S)-[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-N-[3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propyl]acetamide

C23H32ClN3O3S — CID 92505814

IUPAC2-[(S)-[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-N-[3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propyl]acetamide
SMILESCc1oc(-c2ccc(Cl)cc2)nc1C[S@](=O)CC(=O)NCCCN1C[C@H](C)C[C@H](C)C1
InChIInChI=1S/C23H32ClN3O3S/c1-16-11-17(2)13-27(12-16)10-4-9-25-22(28)15-31(29)14-21-18(3)30-23(26-21)19-5-7-20(24)8-6-19/h5-8,16-17H,4,9-15H2,1-3H3,(H,25,28)/t16-,17+,31-/m0/s1
InChIKeyHVFPVNVZGVJZOV-KEGLGMRESA-N
MW466.05 g/mol
LogP4.04
Rot. Bonds9

About 2-[(S)-[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-N-[3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propyl]acetamide

2-[(S)-[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-N-[3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propyl]acetamide (PubChem CID 92505814) has the molecular formula C23H32ClN3O3S and a molecular weight of 466.05 g/mol. Its IUPAC name is 2-[(S)-[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-N-[3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propyl]acetamide.

Molecular Properties

Compound Name2-[(S)-[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-N-[3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propyl]acetamide
PubChem CID92505814
Molecular FormulaC23H32ClN3O3S
Molecular Weight466.05 g/mol
Exact Mass465.19
IUPAC Name2-[(S)-[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-N-[3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propyl]acetamide
SMILESCc1oc(-c2ccc(Cl)cc2)nc1C[S@](=O)CC(=O)NCCCN1C[C@H](C)C[C@H](C)C1
InChIInChI=1S/C23H32ClN3O3S/c1-16-11-17(2)13-27(12-16)10-4-9-25-22(28)15-31(29)14-21-18(3)30-23(26-21)19-5-7-20(24)8-6-19/h5-8,16-17H,4,9-15H2,1-3H3,(H,25,28)/t16-,17+,31-/m0/s1
InChIKeyHVFPVNVZGVJZOV-KEGLGMRESA-N
XLogP4.04
TPSA75.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.05
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(3,5-dimethylpiperidin-1-yl)propyl]-2-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfinyl]acetamide
CID 5308210
2-[(S)-[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-N-[3-[(3S)-3-methylpiperidin-1-yl]propyl]acetamide
CID 93159903
2-[(S)-[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-N-[3-[(3R)-3-methylpiperidin-1-yl]propyl]acetamide
CID 92505759
2-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-N-cyclopropylacetamide
CID 3644918
2-[(R)-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfinyl]-N-(2-morpholin-4-ylethyl)acetamide
CID 92662632
2-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-N-[2-(cyclohexen-1-yl)ethyl]acetamide
CID 20860483
2-[(R)-[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-N-[(4-fluorophenyl)methyl]acetamide
CID 92662652
2-[[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-N-(3-methoxypropyl)acetamide
CID 20860380
2-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-N-(3-pyrrolidin-1-ylpropyl)acetamide
CID 20860128
2-[[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-N-(3-methoxypropyl)acetamide
CID 5075482
N-[2-(diethylamino)ethyl]-2-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfinyl]acetamide
CID 3243327
ethyl 4-[2-[(S)-[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]acetyl]piperazine-1-carboxylate
CID 92662640

Frequently Asked Questions

What is the IUPAC name of 2-[(S)-[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-N-[3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propyl]acetamide?
The IUPAC name of 2-[(S)-[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-N-[3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propyl]acetamide (CID 92505814) is 2-[(S)-[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-N-[3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propyl]acetamide.
What is the SMILES notation for 2-[(S)-[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-N-[3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propyl]acetamide?
The canonical SMILES for 2-[(S)-[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-N-[3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propyl]acetamide is Cc1oc(-c2ccc(Cl)cc2)nc1C[S@](=O)CC(=O)NCCCN1C[C@H](C)C[C@H](C)C1.
What is the InChIKey of 2-[(S)-[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-N-[3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propyl]acetamide?
The InChIKey is HVFPVNVZGVJZOV-KEGLGMRESA-N. The full InChI is InChI=1S/C23H32ClN3O3S/c1-16-11-17(2)13-27(12-16)10-4-9-25-22(28)15-31(29)14-21-18(3)30-23(26-21)19-5-7-20(24)8-6-19/h5-8,16-17H,4,9-15H2,1-3H3,(H,25,28)/t16-,17+,31-/m0/s1.
What are the key properties of 2-[(S)-[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-N-[3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propyl]acetamide?
2-[(S)-[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-N-[3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propyl]acetamide has a molecular weight of 466.05 g/mol, XLogP of 4.04, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(S)-[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-N-[3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propyl]acetamide is sourced from PubChem (CID 92505814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).