7-(3-aminoazetidin-1-yl)-1-(5-thiophen-2-yl-1,2-oxazol-3-yl)heptan-1-one;2-hydroxy-N-methylacetamide;[2-(methylamino)-2-oxoethyl] 2-[1-[7-oxo-7-(5-thiophen-2-yl-1,2-oxazol-3-yl)heptyl]azetidin-3-yl]acetate

C42H59N7O9S2 — CID 163427954

IUPAC7-(3-aminoazetidin-1-yl)-1-(5-thiophen-2-yl-1,2-oxazol-3-yl)heptan-1-one;2-hydroxy-N-methylacetamide;[2-(methylamino)-2-oxoethyl] 2-[1-[7-oxo-7-(5-thiophen-2-yl-1,2-oxazol-3-yl)heptyl]azetidin-3-yl]acetate
SMILESCNC(=O)CO.CNC(=O)COC(=O)CC1CN(CCCCCCC(=O)c2cc(-c3cccs3)on2)C1.NC1CN(CCCCCCC(=O)c2cc(-c3cccs3)on2)C1
InChIInChI=1S/C22H29N3O5S.C17H23N3O2S.C3H7NO2/c1-23-21(27)15-29-22(28)11-16-13-25(14-16)9-5-3-2-4-7-18(26)17-12-19(30-24-17)20-8-6-10-31-20;18-13-11-20(12-13)8-4-2-1-3-6-15(21)14-10-16(22-19-14)17-7-5-9-23-17;1-4-3(6)2-5/h6,8,10,12,16H,2-5,7,9,11,13-15H2,1H3,(H,23,27);5,7,9-10,13H,1-4,6,8,11-12,18H2;5H,2H2,1H3,(H,4,6)
InChIKeyAODDZOSBMGWUFY-UHFFFAOYSA-N
MW870.11 g/mol
LogP5.05
Rot. Bonds23

About 7-(3-aminoazetidin-1-yl)-1-(5-thiophen-2-yl-1,2-oxazol-3-yl)heptan-1-one;2-hydroxy-N-methylacetamide;[2-(methylamino)-2-oxoethyl] 2-[1-[7-oxo-7-(5-thiophen-2-yl-1,2-oxazol-3-yl)heptyl]azetidin-3-yl]acetate

7-(3-aminoazetidin-1-yl)-1-(5-thiophen-2-yl-1,2-oxazol-3-yl)heptan-1-one;2-hydroxy-N-methylacetamide;[2-(methylamino)-2-oxoethyl] 2-[1-[7-oxo-7-(5-thiophen-2-yl-1,2-oxazol-3-yl)heptyl]azetidin-3-yl]acetate (PubChem CID 163427954) has the molecular formula C42H59N7O9S2 and a molecular weight of 870.11 g/mol. Its IUPAC name is 7-(3-aminoazetidin-1-yl)-1-(5-thiophen-2-yl-1,2-oxazol-3-yl)heptan-1-one;2-hydroxy-N-methylacetamide;[2-(methylamino)-2-oxoethyl] 2-[1-[7-oxo-7-(5-thiophen-2-yl-1,2-oxazol-3-yl)heptyl]azetidin-3-yl]acetate.

Molecular Properties

Compound Name7-(3-aminoazetidin-1-yl)-1-(5-thiophen-2-yl-1,2-oxazol-3-yl)heptan-1-one;2-hydroxy-N-methylacetamide;[2-(methylamino)-2-oxoethyl] 2-[1-[7-oxo-7-(5-thiophen-2-yl-1,2-oxazol-3-yl)heptyl]azetidin-3-yl]acetate
PubChem CID163427954
Molecular FormulaC42H59N7O9S2
Molecular Weight870.11 g/mol
Exact Mass869.38
IUPAC Name7-(3-aminoazetidin-1-yl)-1-(5-thiophen-2-yl-1,2-oxazol-3-yl)heptan-1-one;2-hydroxy-N-methylacetamide;[2-(methylamino)-2-oxoethyl] 2-[1-[7-oxo-7-(5-thiophen-2-yl-1,2-oxazol-3-yl)heptyl]azetidin-3-yl]acetate
SMILESCNC(=O)CO.CNC(=O)COC(=O)CC1CN(CCCCCCC(=O)c2cc(-c3cccs3)on2)C1.NC1CN(CCCCCCC(=O)c2cc(-c3cccs3)on2)C1
InChIInChI=1S/C22H29N3O5S.C17H23N3O2S.C3H7NO2/c1-23-21(27)15-29-22(28)11-16-13-25(14-16)9-5-3-2-4-7-18(26)17-12-19(30-24-17)20-8-6-10-31-20;18-13-11-20(12-13)8-4-2-1-3-6-15(21)14-10-16(22-19-14)17-7-5-9-23-17;1-4-3(6)2-5/h6,8,10,12,16H,2-5,7,9,11,13-15H2,1H3,(H,23,27);5,7,9-10,13H,1-4,6,8,11-12,18H2;5H,2H2,1H3,(H,4,6)
InChIKeyAODDZOSBMGWUFY-UHFFFAOYSA-N
XLogP5.05
TPSA223.43 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds23
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500870.11
LogP ≤ 55.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 7-(3-aminoazetidin-1-yl)-1-(5-thiophen-2-yl-1,2-oxazol-3-yl)heptan-1-one;2-hydroxy-N-methylacetamide;[2-(methylamino)-2-oxoethyl] 2-[1-[7-oxo-7-(5-thiophen-2-yl-1,2-oxazol-3-yl)heptyl]azetidin-3-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-(3-aminoazetidin-1-yl)-1-(5-thiophen-2-yl-1,2-oxazol-3-yl)heptan-1-one;2-hydroxy-N-methylacetamide;[2-(methylamino)-2-oxoethyl] 2-[1-[7-oxo-7-(5-thiophen-2-yl-1,2-oxazol-3-yl)heptyl]azetidin-3-yl]acetate?
The IUPAC name of 7-(3-aminoazetidin-1-yl)-1-(5-thiophen-2-yl-1,2-oxazol-3-yl)heptan-1-one;2-hydroxy-N-methylacetamide;[2-(methylamino)-2-oxoethyl] 2-[1-[7-oxo-7-(5-thiophen-2-yl-1,2-oxazol-3-yl)heptyl]azetidin-3-yl]acetate (CID 163427954) is 7-(3-aminoazetidin-1-yl)-1-(5-thiophen-2-yl-1,2-oxazol-3-yl)heptan-1-one;2-hydroxy-N-methylacetamide;[2-(methylamino)-2-oxoethyl] 2-[1-[7-oxo-7-(5-thiophen-2-yl-1,2-oxazol-3-yl)heptyl]azetidin-3-yl]acetate.
What is the SMILES notation for 7-(3-aminoazetidin-1-yl)-1-(5-thiophen-2-yl-1,2-oxazol-3-yl)heptan-1-one;2-hydroxy-N-methylacetamide;[2-(methylamino)-2-oxoethyl] 2-[1-[7-oxo-7-(5-thiophen-2-yl-1,2-oxazol-3-yl)heptyl]azetidin-3-yl]acetate?
The canonical SMILES for 7-(3-aminoazetidin-1-yl)-1-(5-thiophen-2-yl-1,2-oxazol-3-yl)heptan-1-one;2-hydroxy-N-methylacetamide;[2-(methylamino)-2-oxoethyl] 2-[1-[7-oxo-7-(5-thiophen-2-yl-1,2-oxazol-3-yl)heptyl]azetidin-3-yl]acetate is CNC(=O)CO.CNC(=O)COC(=O)CC1CN(CCCCCCC(=O)c2cc(-c3cccs3)on2)C1.NC1CN(CCCCCCC(=O)c2cc(-c3cccs3)on2)C1.
What is the InChIKey of 7-(3-aminoazetidin-1-yl)-1-(5-thiophen-2-yl-1,2-oxazol-3-yl)heptan-1-one;2-hydroxy-N-methylacetamide;[2-(methylamino)-2-oxoethyl] 2-[1-[7-oxo-7-(5-thiophen-2-yl-1,2-oxazol-3-yl)heptyl]azetidin-3-yl]acetate?
The InChIKey is AODDZOSBMGWUFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O5S.C17H23N3O2S.C3H7NO2/c1-23-21(27)15-29-22(28)11-16-13-25(14-16)9-5-3-2-4-7-18(26)17-12-19(30-24-17)20-8-6-10-31-20;18-13-11-20(12-13)8-4-2-1-3-6-15(21)14-10-16(22-19-14)17-7-5-9-23-17;1-4-3(6)2-5/h6,8,10,12,16H,2-5,7,9,11,13-15H2,1H3,(H,23,27);5,7,9-10,13H,1-4,6,8,11-12,18H2;5H,2H2,1H3,(H,4,6).
What are the key properties of 7-(3-aminoazetidin-1-yl)-1-(5-thiophen-2-yl-1,2-oxazol-3-yl)heptan-1-one;2-hydroxy-N-methylacetamide;[2-(methylamino)-2-oxoethyl] 2-[1-[7-oxo-7-(5-thiophen-2-yl-1,2-oxazol-3-yl)heptyl]azetidin-3-yl]acetate?
7-(3-aminoazetidin-1-yl)-1-(5-thiophen-2-yl-1,2-oxazol-3-yl)heptan-1-one;2-hydroxy-N-methylacetamide;[2-(methylamino)-2-oxoethyl] 2-[1-[7-oxo-7-(5-thiophen-2-yl-1,2-oxazol-3-yl)heptyl]azetidin-3-yl]acetate has a molecular weight of 870.11 g/mol, XLogP of 5.05, 23 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-aminoazetidin-1-yl)-1-(5-thiophen-2-yl-1,2-oxazol-3-yl)heptan-1-one;2-hydroxy-N-methylacetamide;[2-(methylamino)-2-oxoethyl] 2-[1-[7-oxo-7-(5-thiophen-2-yl-1,2-oxazol-3-yl)heptyl]azetidin-3-yl]acetate is sourced from PubChem (CID 163427954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).