ethyl 4-methyl-2-[[2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]acetyl]-pentylamino]-1,3-thiazole-5-carboxylate

C18H26N4O4S2 — CID 55735698

IUPACethyl 4-methyl-2-[[2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]acetyl]-pentylamino]-1,3-thiazole-5-carboxylate
SMILESCCCCCN(C(=O)CSCc1noc(C)n1)c1nc(C)c(C(=O)OCC)s1
InChIInChI=1S/C18H26N4O4S2/c1-5-7-8-9-22(15(23)11-27-10-14-20-13(4)26-21-14)18-19-12(3)16(28-18)17(24)25-6-2/h5-11H2,1-4H3
InChIKeyFRAMXTOTIFXZEI-UHFFFAOYSA-N
MW426.56 g/mol
LogP3.78
Rot. Bonds11

About ethyl 4-methyl-2-[[2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]acetyl]-pentylamino]-1,3-thiazole-5-carboxylate

ethyl 4-methyl-2-[[2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]acetyl]-pentylamino]-1,3-thiazole-5-carboxylate (PubChem CID 55735698) has the molecular formula C18H26N4O4S2 and a molecular weight of 426.56 g/mol. Its IUPAC name is ethyl 4-methyl-2-[[2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]acetyl]-pentylamino]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-methyl-2-[[2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]acetyl]-pentylamino]-1,3-thiazole-5-carboxylate
PubChem CID55735698
Molecular FormulaC18H26N4O4S2
Molecular Weight426.56 g/mol
Exact Mass426.14
IUPAC Nameethyl 4-methyl-2-[[2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]acetyl]-pentylamino]-1,3-thiazole-5-carboxylate
SMILESCCCCCN(C(=O)CSCc1noc(C)n1)c1nc(C)c(C(=O)OCC)s1
InChIInChI=1S/C18H26N4O4S2/c1-5-7-8-9-22(15(23)11-27-10-14-20-13(4)26-21-14)18-19-12(3)16(28-18)17(24)25-6-2/h5-11H2,1-4H3
InChIKeyFRAMXTOTIFXZEI-UHFFFAOYSA-N
XLogP3.78
TPSA98.42 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.56
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoyl-pentylamino]-4-methyl-1,3-thiazole-5-carboxylate
CID 55478442
ethyl 2-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]-pentylamino]-4-methyl-1,3-thiazole-5-carboxylate
CID 55478756
ethyl 2-[(2,3-dimethylbenzoyl)-pentylamino]-4-methyl-1,3-thiazole-5-carboxylate
CID 60553070
ethyl 2-[(1,1-dioxothiolane-3-carbonyl)-pentylamino]-4-methyl-1,3-thiazole-5-carboxylate
CID 55478524
ethyl 4-methyl-2-[[4-(oxolan-2-ylmethoxy)benzoyl]-pentylamino]-1,3-thiazole-5-carboxylate
CID 55478680
ethyl 2-[2,3-dihydro-1-benzofuran-2-carbonyl(pentyl)amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 55478685
ethyl 4-methyl-2-[[2-(3-oxo-1,4-benzothiazin-4-yl)acetyl]-pentylamino]-1,3-thiazole-5-carboxylate
CID 24582478
ethyl 2-[(1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-7-carbonyl)-pentylamino]-4-methyl-1,3-thiazole-5-carboxylate
CID 55579907
ethyl 4-methyl-2-[(1-methylsulfonylpiperidine-3-carbonyl)-pentylamino]-1,3-thiazole-5-carboxylate
CID 55555931
ethyl 2-[butyl-(3-chlorobenzoyl)amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 19589750
ethyl 2-[[4-(difluoromethylsulfonyl)benzoyl]-pentylamino]-4-methyl-1,3-thiazole-5-carboxylate
CID 55477841
ethyl 2-[4-(4-acetyl-2-methoxyphenoxy)butanoyl-pentylamino]-4-methyl-1,3-thiazole-5-carboxylate
CID 55758341

Frequently Asked Questions

What is the IUPAC name of ethyl 4-methyl-2-[[2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]acetyl]-pentylamino]-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 4-methyl-2-[[2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]acetyl]-pentylamino]-1,3-thiazole-5-carboxylate (CID 55735698) is ethyl 4-methyl-2-[[2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]acetyl]-pentylamino]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 4-methyl-2-[[2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]acetyl]-pentylamino]-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 4-methyl-2-[[2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]acetyl]-pentylamino]-1,3-thiazole-5-carboxylate is CCCCCN(C(=O)CSCc1noc(C)n1)c1nc(C)c(C(=O)OCC)s1.
What is the InChIKey of ethyl 4-methyl-2-[[2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]acetyl]-pentylamino]-1,3-thiazole-5-carboxylate?
The InChIKey is FRAMXTOTIFXZEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O4S2/c1-5-7-8-9-22(15(23)11-27-10-14-20-13(4)26-21-14)18-19-12(3)16(28-18)17(24)25-6-2/h5-11H2,1-4H3.
What are the key properties of ethyl 4-methyl-2-[[2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]acetyl]-pentylamino]-1,3-thiazole-5-carboxylate?
ethyl 4-methyl-2-[[2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]acetyl]-pentylamino]-1,3-thiazole-5-carboxylate has a molecular weight of 426.56 g/mol, XLogP of 3.78, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methyl-2-[[2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]acetyl]-pentylamino]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 55735698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).