2-[3-(2,2-diethoxyethoxy)-1,2-oxazol-5-yl]-3-methyl-1-(2-methylpyrrolidin-1-yl)butan-1-one;N-[(4-ethynylphenyl)methyl]ethenamine;2-methylpropane-2-thiol;N-[(2-methylpropan-2-yl)oxy]hydroxylamine;propane

C41H72N4O7S — CID 169116733

About 2-[3-(2,2-diethoxyethoxy)-1,2-oxazol-5-yl]-3-methyl-1-(2-methylpyrrolidin-1-yl)butan-1-one;N-[(4-ethynylphenyl)methyl]ethenamine;2-methylpropane-2-thiol;N-[(2-methylpropan-2-yl)oxy]hydroxylamine;propane

2-[3-(2,2-diethoxyethoxy)-1,2-oxazol-5-yl]-3-methyl-1-(2-methylpyrrolidin-1-yl)butan-1-one;N-[(4-ethynylphenyl)methyl]ethenamine;2-methylpropane-2-thiol;N-[(2-methylpropan-2-yl)oxy]hydroxylamine;propane (PubChem CID 169116733) has the molecular formula C41H72N4O7S and a molecular weight of 765.12 g/mol. Its IUPAC name is 2-[3-(2,2-diethoxyethoxy)-1,2-oxazol-5-yl]-3-methyl-1-(2-methylpyrrolidin-1-yl)butan-1-one;N-[(4-ethynylphenyl)methyl]ethenamine;2-methylpropane-2-thiol;N-[(2-methylpropan-2-yl)oxy]hydroxylamine;propane.

Molecular Properties

• Compound Name: 2-[3-(2,2-diethoxyethoxy)-1,2-oxazol-5-yl]-3-methyl-1-(2-methylpyrrolidin-1-yl)butan-1-one;N-[(4-ethynylphenyl)methyl]ethenamine;2-methylpropane-2-thiol;N-[(2-methylpropan-2-yl)oxy]hydroxylamine;propane
• PubChem CID: 169116733
• Molecular Formula: C41H72N4O7S
• Molecular Weight: 765.12 g/mol
• Exact Mass: 764.51
• IUPAC Name: 2-[3-(2,2-diethoxyethoxy)-1,2-oxazol-5-yl]-3-methyl-1-(2-methylpyrrolidin-1-yl)butan-1-one;N-[(4-ethynylphenyl)methyl]ethenamine;2-methylpropane-2-thiol;N-[(2-methylpropan-2-yl)oxy]hydroxylamine;propane
• SMILES: C#Cc1ccc(CNC=C)cc1.CC(C)(C)ONO.CC(C)(C)S.CCC.CCOC(COc1cc(C(C(=O)N2CCCC2C)C(C)C)on1)OCC
• InChI: InChI=1S/C19H32N2O5.C11H11N.C4H11NO2.C4H10S.C3H8/c1-6-23-17(24-7-2)12-25-16-11-15(26-20-16)18(13(3)4)19(22)21-10-8-9-14(21)5;1-3-10-5-7-11(8-6-10)9-12-4-2;1-4(2,3)7-5-6;1-4(2,3)5;1-3-2/h11,13-14,17-18H,6-10,12H2,1-5H3;1,4-8,12H,2,9H2;5-6H,1-3H3;5H,1-3H3;3H2,1-2H3
• InChIKey: NXQWBCUSXDRFAX-UHFFFAOYSA-N
• XLogP: 8.93
• TPSA: 127.55 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	765.12
LogP ≤ 5	8.93
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,2-diethoxyethoxy)-1,2-oxazol-5-yl]-3-methyl-1-(2-methylpyrrolidin-1-yl)butan-1-one;N-[(4-ethynylphenyl)methyl]ethenamine;2-methylpropane-2-thiol;N-[(2-methylpropan-2-yl)oxy]hydroxylamine;propane?

The IUPAC name of 2-[3-(2,2-diethoxyethoxy)-1,2-oxazol-5-yl]-3-methyl-1-(2-methylpyrrolidin-1-yl)butan-1-one;N-[(4-ethynylphenyl)methyl]ethenamine;2-methylpropane-2-thiol;N-[(2-methylpropan-2-yl)oxy]hydroxylamine;propane (CID 169116733) is 2-[3-(2,2-diethoxyethoxy)-1,2-oxazol-5-yl]-3-methyl-1-(2-methylpyrrolidin-1-yl)butan-1-one;N-[(4-ethynylphenyl)methyl]ethenamine;2-methylpropane-2-thiol;N-[(2-methylpropan-2-yl)oxy]hydroxylamine;propane.

What is the SMILES notation for 2-[3-(2,2-diethoxyethoxy)-1,2-oxazol-5-yl]-3-methyl-1-(2-methylpyrrolidin-1-yl)butan-1-one;N-[(4-ethynylphenyl)methyl]ethenamine;2-methylpropane-2-thiol;N-[(2-methylpropan-2-yl)oxy]hydroxylamine;propane?

The canonical SMILES for 2-[3-(2,2-diethoxyethoxy)-1,2-oxazol-5-yl]-3-methyl-1-(2-methylpyrrolidin-1-yl)butan-1-one;N-[(4-ethynylphenyl)methyl]ethenamine;2-methylpropane-2-thiol;N-[(2-methylpropan-2-yl)oxy]hydroxylamine;propane is C#Cc1ccc(CNC=C)cc1.CC(C)(C)ONO.CC(C)(C)S.CCC.CCOC(COc1cc(C(C(=O)N2CCCC2C)C(C)C)on1)OCC.

What is the InChIKey of 2-[3-(2,2-diethoxyethoxy)-1,2-oxazol-5-yl]-3-methyl-1-(2-methylpyrrolidin-1-yl)butan-1-one;N-[(4-ethynylphenyl)methyl]ethenamine;2-methylpropane-2-thiol;N-[(2-methylpropan-2-yl)oxy]hydroxylamine;propane?

The InChIKey is NXQWBCUSXDRFAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N2O5.C11H11N.C4H11NO2.C4H10S.C3H8/c1-6-23-17(24-7-2)12-25-16-11-15(26-20-16)18(13(3)4)19(22)21-10-8-9-14(21)5;1-3-10-5-7-11(8-6-10)9-12-4-2;1-4(2,3)7-5-6;1-4(2,3)5;1-3-2/h11,13-14,17-18H,6-10,12H2,1-5H3;1,4-8,12H,2,9H2;5-6H,1-3H3;5H,1-3H3;3H2,1-2H3.

What are the key properties of 2-[3-(2,2-diethoxyethoxy)-1,2-oxazol-5-yl]-3-methyl-1-(2-methylpyrrolidin-1-yl)butan-1-one;N-[(4-ethynylphenyl)methyl]ethenamine;2-methylpropane-2-thiol;N-[(2-methylpropan-2-yl)oxy]hydroxylamine;propane?

2-[3-(2,2-diethoxyethoxy)-1,2-oxazol-5-yl]-3-methyl-1-(2-methylpyrrolidin-1-yl)butan-1-one;N-[(4-ethynylphenyl)methyl]ethenamine;2-methylpropane-2-thiol;N-[(2-methylpropan-2-yl)oxy]hydroxylamine;propane has a molecular weight of 765.12 g/mol, XLogP of 8.93, 14 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(2,2-diethoxyethoxy)-1,2-oxazol-5-yl]-3-methyl-1-(2-methylpyrrolidin-1-yl)butan-1-one;N-[(4-ethynylphenyl)methyl]ethenamine;2-methylpropane-2-thiol;N-[(2-methylpropan-2-yl)oxy]hydroxylamine;propane is sourced from PubChem (CID 169116733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).