ethyl 4-[[2-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]acetyl]amino]piperidine-1-carboxylate

C22H29N3O5S — CID 3237206

IUPACethyl 4-[[2-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]acetyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)CSCc2nc(-c3cccc(OC)c3)oc2C)CC1
InChIInChI=1S/C22H29N3O5S/c1-4-29-22(27)25-10-8-17(9-11-25)23-20(26)14-31-13-19-15(2)30-21(24-19)16-6-5-7-18(12-16)28-3/h5-7,12,17H,4,8-11,13-14H2,1-3H3,(H,23,26)
InChIKeyMHCORVMWXBXDMN-UHFFFAOYSA-N
MW447.56 g/mol
LogP3.63
Rot. Bonds8

About ethyl 4-[[2-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]acetyl]amino]piperidine-1-carboxylate

ethyl 4-[[2-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]acetyl]amino]piperidine-1-carboxylate (PubChem CID 3237206) has the molecular formula C22H29N3O5S and a molecular weight of 447.56 g/mol. Its IUPAC name is ethyl 4-[[2-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]acetyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[2-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]acetyl]amino]piperidine-1-carboxylate
PubChem CID3237206
Molecular FormulaC22H29N3O5S
Molecular Weight447.56 g/mol
Exact Mass447.18
IUPAC Nameethyl 4-[[2-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]acetyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)CSCc2nc(-c3cccc(OC)c3)oc2C)CC1
InChIInChI=1S/C22H29N3O5S/c1-4-29-22(27)25-10-8-17(9-11-25)23-20(26)14-31-13-19-15(2)30-21(24-19)16-6-5-7-18(12-16)28-3/h5-7,12,17H,4,8-11,13-14H2,1-3H3,(H,23,26)
InChIKeyMHCORVMWXBXDMN-UHFFFAOYSA-N
XLogP3.63
TPSA93.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.56
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 4-[[2-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]acetyl]amino]piperidine-1-carboxylate with MolForge

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Related Compounds

2-(((2-(4-Ethylphenyl)-5-methyloxazol-4-yl)methyl)thio)-N-phenethylacetamide
CID 6622273
AD-5061
CID 9953271
N-cyclopropyl-2-[[2-(4-ethoxyphenyl)-5-methyl-4-oxazolyl]methylthio]acetamide
CID 4174238
N-[3-(3,4-dihydroisoquinolin-2(1H)-yl)propyl]-2-({[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}sulfonyl)acetamide
CID 3243297
N-[(2H-1,3-Benzodioxol-5-YL)methyl]-2-{[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-YL]methanesulfinyl}acetamide
CID 5307118
2-[[2-(3-methoxyphenyl)-5-methyl-oxazol-4-yl]methylsulfonyl]-N-tetralin-1-yl-acetamide
CID 9550784
2-{[2-(4-Methoxyphenyl)-5-methyl-1,3-oxazol-4-YL]methanesulfinyl}-N-[(2-methoxyphenyl)methyl]acetamide
CID 16007888
4-[({[5-Methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl}thio)acetyl]morpholine
CID 3235915
N-(3-isopropoxypropyl)-2-({[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}sulfonyl)acetamide
CID 3236024
N-[2-(4-benzylpiperazin-1-yl)ethyl]-2-({[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl}thio)acetamide
CID 3236439
2-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-N-(oxolan-2-ylmethyl)acetamide
CID 3236486
2-({[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}thio)-N-(3-morpholin-4-ylpropyl)acetamide
CID 3236658

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]acetyl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[2-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]acetyl]amino]piperidine-1-carboxylate (CID 3237206) is ethyl 4-[[2-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]acetyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[2-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]acetyl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[2-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]acetyl]amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(NC(=O)CSCc2nc(-c3cccc(OC)c3)oc2C)CC1.
What is the InChIKey of ethyl 4-[[2-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]acetyl]amino]piperidine-1-carboxylate?
The InChIKey is MHCORVMWXBXDMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O5S/c1-4-29-22(27)25-10-8-17(9-11-25)23-20(26)14-31-13-19-15(2)30-21(24-19)16-6-5-7-18(12-16)28-3/h5-7,12,17H,4,8-11,13-14H2,1-3H3,(H,23,26).
What are the key properties of ethyl 4-[[2-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]acetyl]amino]piperidine-1-carboxylate?
ethyl 4-[[2-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]acetyl]amino]piperidine-1-carboxylate has a molecular weight of 447.56 g/mol, XLogP of 3.63, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]acetyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 3237206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).