methyl 1-[5-[(5-thiophen-2-yl-1,2-oxazole-3-carbonyl)amino]pentyl]azetidine-3-carboxylate

C18H23N3O4S — CID 135334759

IUPACmethyl 1-[5-[(5-thiophen-2-yl-1,2-oxazole-3-carbonyl)amino]pentyl]azetidine-3-carboxylate
SMILESCOC(=O)C1CN(CCCCCNC(=O)c2cc(-c3cccs3)on2)C1
InChIInChI=1S/C18H23N3O4S/c1-24-18(23)13-11-21(12-13)8-4-2-3-7-19-17(22)14-10-15(25-20-14)16-6-5-9-26-16/h5-6,9-10,13H,2-4,7-8,11-12H2,1H3,(H,19,22)
InChIKeyDXZMLXHSBRXPCO-UHFFFAOYSA-N
MW377.47 g/mol
LogP2.41
Rot. Bonds9

About methyl 1-[5-[(5-thiophen-2-yl-1,2-oxazole-3-carbonyl)amino]pentyl]azetidine-3-carboxylate

methyl 1-[5-[(5-thiophen-2-yl-1,2-oxazole-3-carbonyl)amino]pentyl]azetidine-3-carboxylate (PubChem CID 135334759) has the molecular formula C18H23N3O4S and a molecular weight of 377.47 g/mol. Its IUPAC name is methyl 1-[5-[(5-thiophen-2-yl-1,2-oxazole-3-carbonyl)amino]pentyl]azetidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[5-[(5-thiophen-2-yl-1,2-oxazole-3-carbonyl)amino]pentyl]azetidine-3-carboxylate
PubChem CID135334759
Molecular FormulaC18H23N3O4S
Molecular Weight377.47 g/mol
Exact Mass377.14
IUPAC Namemethyl 1-[5-[(5-thiophen-2-yl-1,2-oxazole-3-carbonyl)amino]pentyl]azetidine-3-carboxylate
SMILESCOC(=O)C1CN(CCCCCNC(=O)c2cc(-c3cccs3)on2)C1
InChIInChI=1S/C18H23N3O4S/c1-24-18(23)13-11-21(12-13)8-4-2-3-7-19-17(22)14-10-15(25-20-14)16-6-5-9-26-16/h5-6,9-10,13H,2-4,7-8,11-12H2,1H3,(H,19,22)
InChIKeyDXZMLXHSBRXPCO-UHFFFAOYSA-N
XLogP2.41
TPSA84.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.47
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[5-[(5-thiophen-2-yl-1,2-oxazole-3-carbonyl)amino]pentyl]piperazine-1-carboxylate
CID 135334809
N-[5-[3-[(4-hydroxyoxolan-3-yl)carbamoyl]azetidin-1-yl]pentyl]-5-thiophen-2-yl-1,2-oxazole-3-carboxamide
CID 146446965
N-[5-[(3R,4R)-3-carbamoyl-4-hydroxypyrrolidin-1-yl]pentyl]-5-thiophen-2-yl-1,2-oxazole-3-carboxamide
CID 146446912
N-[5-(3-methylpiperidin-1-yl)pentyl]-5-thiophen-2-yl-1,2-oxazole-3-carboxamide
CID 163542403
N-(5-morpholin-4-ylpentyl)-5-thiophen-2-yl-1,2-oxazole-3-carboxamide
CID 135334778
N-[5-(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)pentyl]-5-thiophen-2-yl-1,2-oxazole-3-carboxamide
CID 135334854
6-[(5-thiophen-2-yl-1,2-oxazole-3-carbonyl)amino]hexanoic acid
CID 43170031
1-[3,3-difluoro-5-[(5-thiophen-2-yl-1,2-oxazole-3-carbonyl)amino]pentyl]azetidine-3-carboxylic acid
CID 135334826
N-[3-(furan-2-carbonylamino)propyl]-5-thiophen-2-yl-1,2-oxazole-3-carboxamide
CID 131990205
boranuide;N-(5-hydroxypentyl)-5-thiophen-2-yl-1,2-oxazole-3-carboxamide;N-(5-oxopentyl)-5-thiophen-2-yl-1,2-oxazole-3-carboxamide
CID 160849837
N-[3-[(5-methylpyridine-2-carbonyl)amino]propyl]-5-thiophen-2-yl-1,2-oxazole-3-carboxamide
CID 131990203
N-[3-(2-oxopyrrolidin-1-yl)propyl]-5-thiophen-2-yl-1,2-oxazole-3-carboxamide
CID 176776996

Frequently Asked Questions

What is the IUPAC name of methyl 1-[5-[(5-thiophen-2-yl-1,2-oxazole-3-carbonyl)amino]pentyl]azetidine-3-carboxylate?
The IUPAC name of methyl 1-[5-[(5-thiophen-2-yl-1,2-oxazole-3-carbonyl)amino]pentyl]azetidine-3-carboxylate (CID 135334759) is methyl 1-[5-[(5-thiophen-2-yl-1,2-oxazole-3-carbonyl)amino]pentyl]azetidine-3-carboxylate.
What is the SMILES notation for methyl 1-[5-[(5-thiophen-2-yl-1,2-oxazole-3-carbonyl)amino]pentyl]azetidine-3-carboxylate?
The canonical SMILES for methyl 1-[5-[(5-thiophen-2-yl-1,2-oxazole-3-carbonyl)amino]pentyl]azetidine-3-carboxylate is COC(=O)C1CN(CCCCCNC(=O)c2cc(-c3cccs3)on2)C1.
What is the InChIKey of methyl 1-[5-[(5-thiophen-2-yl-1,2-oxazole-3-carbonyl)amino]pentyl]azetidine-3-carboxylate?
The InChIKey is DXZMLXHSBRXPCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O4S/c1-24-18(23)13-11-21(12-13)8-4-2-3-7-19-17(22)14-10-15(25-20-14)16-6-5-9-26-16/h5-6,9-10,13H,2-4,7-8,11-12H2,1H3,(H,19,22).
What are the key properties of methyl 1-[5-[(5-thiophen-2-yl-1,2-oxazole-3-carbonyl)amino]pentyl]azetidine-3-carboxylate?
methyl 1-[5-[(5-thiophen-2-yl-1,2-oxazole-3-carbonyl)amino]pentyl]azetidine-3-carboxylate has a molecular weight of 377.47 g/mol, XLogP of 2.41, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[5-[(5-thiophen-2-yl-1,2-oxazole-3-carbonyl)amino]pentyl]azetidine-3-carboxylate is sourced from PubChem (CID 135334759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).