ethyl 4-[2-[(S)-[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]acetyl]piperazine-1-carboxylate

C20H24ClN3O5S — CID 92662640

IUPACethyl 4-[2-[(S)-[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]acetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)C[S@@](=O)Cc2nc(-c3ccc(Cl)cc3)oc2C)CC1
InChIInChI=1S/C20H24ClN3O5S/c1-3-28-20(26)24-10-8-23(9-11-24)18(25)13-30(27)12-17-14(2)29-19(22-17)15-4-6-16(21)7-5-15/h4-7H,3,8-13H2,1-2H3/t30-/m0/s1
InChIKeyFLUPRFCAFQHDNY-PMERELPUSA-N
MW453.95 g/mol
LogP2.85
Rot. Bonds6

About ethyl 4-[2-[(S)-[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]acetyl]piperazine-1-carboxylate

ethyl 4-[2-[(S)-[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]acetyl]piperazine-1-carboxylate (PubChem CID 92662640) has the molecular formula C20H24ClN3O5S and a molecular weight of 453.95 g/mol. Its IUPAC name is ethyl 4-[2-[(S)-[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]acetyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[(S)-[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]acetyl]piperazine-1-carboxylate
PubChem CID92662640
Molecular FormulaC20H24ClN3O5S
Molecular Weight453.95 g/mol
Exact Mass453.11
IUPAC Nameethyl 4-[2-[(S)-[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]acetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)C[S@@](=O)Cc2nc(-c3ccc(Cl)cc3)oc2C)CC1
InChIInChI=1S/C20H24ClN3O5S/c1-3-28-20(26)24-10-8-23(9-11-24)18(25)13-30(27)12-17-14(2)29-19(22-17)15-4-6-16(21)7-5-15/h4-7H,3,8-13H2,1-2H3/t30-/m0/s1
InChIKeyFLUPRFCAFQHDNY-PMERELPUSA-N
XLogP2.85
TPSA92.95 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.95
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Launch Full Analysis

Related Compounds

2-[[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-1-pyrrolidin-1-ylethanone
CID 5308761
ethyl 4-[[2-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfinyl]acetyl]amino]piperidine-1-carboxylate
CID 24789525
1-(4-benzylpiperazin-1-yl)-2-[(R)-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfinyl]ethanone
CID 92662628
2-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-N-cyclopropylacetamide
CID 3644918
2-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methylsulfinyl]-1-pyrrolidin-1-ylethanone
CID 20860407
2-[(R)-[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-N-[(4-fluorophenyl)methyl]acetamide
CID 92662652
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
1-(azepan-1-yl)-2-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]ethanone
CID 122175305
ethyl 4-[[2-(4-methoxycarbonylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperazine-1-carboxylate
CID 28872252
2-[[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methylsulfinyl]-1-morpholin-4-ylethanone
CID 20860495
ethyl 4-[2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfonyl]acetyl]piperazine-1-carboxylate
CID 3518845
2-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-N-[2-(cyclohexen-1-yl)ethyl]acetamide
CID 20860483

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[(S)-[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]acetyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-[(S)-[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]acetyl]piperazine-1-carboxylate (CID 92662640) is ethyl 4-[2-[(S)-[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]acetyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-[(S)-[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]acetyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-[(S)-[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]acetyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)C[S@@](=O)Cc2nc(-c3ccc(Cl)cc3)oc2C)CC1.
What is the InChIKey of ethyl 4-[2-[(S)-[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]acetyl]piperazine-1-carboxylate?
The InChIKey is FLUPRFCAFQHDNY-PMERELPUSA-N. The full InChI is InChI=1S/C20H24ClN3O5S/c1-3-28-20(26)24-10-8-23(9-11-24)18(25)13-30(27)12-17-14(2)29-19(22-17)15-4-6-16(21)7-5-15/h4-7H,3,8-13H2,1-2H3/t30-/m0/s1.
What are the key properties of ethyl 4-[2-[(S)-[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]acetyl]piperazine-1-carboxylate?
ethyl 4-[2-[(S)-[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]acetyl]piperazine-1-carboxylate has a molecular weight of 453.95 g/mol, XLogP of 2.85, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[(S)-[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]acetyl]piperazine-1-carboxylate is sourced from PubChem (CID 92662640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).