(2,5-dioxopyrrolidin-1-yl) 2-acetylsulfanylacetate;1-[3-[3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-9-yl]propyl]-3-(2-oxopropylsulfanyl)pyrrolidine-2,5-dione;1-[3-[3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-9-yl]propyl]pyrrole-2,5-dione;hydroxylamine;1-sulfanylpropan-2-one

C74H92F2N12O16S3 — CID 160766045

About (2,5-dioxopyrrolidin-1-yl) 2-acetylsulfanylacetate;1-[3-[3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-9-yl]propyl]-3-(2-oxopropylsulfanyl)pyrrolidine-2,5-dione;1-[3-[3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-9-yl]propyl]pyrrole-2,5-dione;hydroxylamine;1-sulfanylpropan-2-one

(2,5-dioxopyrrolidin-1-yl) 2-acetylsulfanylacetate;1-[3-[3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-9-yl]propyl]-3-(2-oxopropylsulfanyl)pyrrolidine-2,5-dione;1-[3-[3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-9-yl]propyl]pyrrole-2,5-dione;hydroxylamine;1-sulfanylpropan-2-one (PubChem CID 160766045) has the molecular formula C74H92F2N12O16S3 and a molecular weight of 1539.81 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 2-acetylsulfanylacetate;1-[3-[3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-9-yl]propyl]-3-(2-oxopropylsulfanyl)pyrrolidine-2,5-dione;1-[3-[3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-9-yl]propyl]pyrrole-2,5-dione;hydroxylamine;1-sulfanylpropan-2-one.

Molecular Properties

• Compound Name: (2,5-dioxopyrrolidin-1-yl) 2-acetylsulfanylacetate;1-[3-[3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-9-yl]propyl]-3-(2-oxopropylsulfanyl)pyrrolidine-2,5-dione;1-[3-[3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-9-yl]propyl]pyrrole-2,5-dione;hydroxylamine;1-sulfanylpropan-2-one
• PubChem CID: 160766045
• Molecular Formula: C74H92F2N12O16S3
• Molecular Weight: 1539.81 g/mol
• Exact Mass: 1538.59
• IUPAC Name: (2,5-dioxopyrrolidin-1-yl) 2-acetylsulfanylacetate;1-[3-[3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-9-yl]propyl]-3-(2-oxopropylsulfanyl)pyrrolidine-2,5-dione;1-[3-[3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-9-yl]propyl]pyrrole-2,5-dione;hydroxylamine;1-sulfanylpropan-2-one
• SMILES: CC(=O)CS.CC(=O)CSC1CC(=O)N(CCCC2CCCn3c2nc(C)c(CCN2CCC(c4noc5cc(F)ccc45)CC2)c3=O)C1=O.CC(=O)SCC(=O)ON1C(=O)CCC1=O.Cc1nc2n(c(=O)c1CCN1CCC(c3noc4cc(F)ccc34)CC1)CCCC2CCCN1C(=O)C=CC1=O.NO
• InChI: InChI=1S/C33H40FN5O5S.C30H34FN5O4.C8H9NO5S.C3H6OS.H3NO/c1-20(40)19-45-28-18-29(41)38(33(28)43)12-3-5-23-6-4-13-39-31(23)35-21(2)25(32(39)42)11-16-37-14-9-22(10-15-37)30-26-8-7-24(34)17-27(26)44-36-30;1-19-23(12-17-34-15-10-20(11-16-34)28-24-7-6-22(31)18-25(24)40-33-28)30(39)36-14-3-5-21(29(36)32-19)4-2-13-35-26(37)8-9-27(35)38;1-5(10)15-4-8(13)14-9-6(11)2-3-7(9)12;1-3(4)2-5;1-2/h7-8,17,22-23,28H,3-6,9-16,18-19H2,1-2H3;6-9,18,20-21H,2-5,10-17H2,1H3;2-4H2,1H3;5H,2H2,1H3;2H,1H2
• InChIKey: RYRUDXYKHBJOQA-UHFFFAOYSA-N
• XLogP: 7.91
• TPSA: 364.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 28
• Rotatable Bonds: 23
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1539.81
LogP ≤ 5	7.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 2-acetylsulfanylacetate;1-[3-[3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-9-yl]propyl]-3-(2-oxopropylsulfanyl)pyrrolidine-2,5-dione;1-[3-[3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-9-yl]propyl]pyrrole-2,5-dione;hydroxylamine;1-sulfanylpropan-2-one?

The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 2-acetylsulfanylacetate;1-[3-[3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-9-yl]propyl]-3-(2-oxopropylsulfanyl)pyrrolidine-2,5-dione;1-[3-[3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-9-yl]propyl]pyrrole-2,5-dione;hydroxylamine;1-sulfanylpropan-2-one (CID 160766045) is (2,5-dioxopyrrolidin-1-yl) 2-acetylsulfanylacetate;1-[3-[3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-9-yl]propyl]-3-(2-oxopropylsulfanyl)pyrrolidine-2,5-dione;1-[3-[3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-9-yl]propyl]pyrrole-2,5-dione;hydroxylamine;1-sulfanylpropan-2-one.

What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 2-acetylsulfanylacetate;1-[3-[3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-9-yl]propyl]-3-(2-oxopropylsulfanyl)pyrrolidine-2,5-dione;1-[3-[3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-9-yl]propyl]pyrrole-2,5-dione;hydroxylamine;1-sulfanylpropan-2-one?

The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 2-acetylsulfanylacetate;1-[3-[3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-9-yl]propyl]-3-(2-oxopropylsulfanyl)pyrrolidine-2,5-dione;1-[3-[3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-9-yl]propyl]pyrrole-2,5-dione;hydroxylamine;1-sulfanylpropan-2-one is CC(=O)CS.CC(=O)CSC1CC(=O)N(CCCC2CCCn3c2nc(C)c(CCN2CCC(c4noc5cc(F)ccc45)CC2)c3=O)C1=O.CC(=O)SCC(=O)ON1C(=O)CCC1=O.Cc1nc2n(c(=O)c1CCN1CCC(c3noc4cc(F)ccc34)CC1)CCCC2CCCN1C(=O)C=CC1=O.NO.

What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 2-acetylsulfanylacetate;1-[3-[3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-9-yl]propyl]-3-(2-oxopropylsulfanyl)pyrrolidine-2,5-dione;1-[3-[3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-9-yl]propyl]pyrrole-2,5-dione;hydroxylamine;1-sulfanylpropan-2-one?

The InChIKey is RYRUDXYKHBJOQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40FN5O5S.C30H34FN5O4.C8H9NO5S.C3H6OS.H3NO/c1-20(40)19-45-28-18-29(41)38(33(28)43)12-3-5-23-6-4-13-39-31(23)35-21(2)25(32(39)42)11-16-37-14-9-22(10-15-37)30-26-8-7-24(34)17-27(26)44-36-30;1-19-23(12-17-34-15-10-20(11-16-34)28-24-7-6-22(31)18-25(24)40-33-28)30(39)36-14-3-5-21(29(36)32-19)4-2-13-35-26(37)8-9-27(35)38;1-5(10)15-4-8(13)14-9-6(11)2-3-7(9)12;1-3(4)2-5;1-2/h7-8,17,22-23,28H,3-6,9-16,18-19H2,1-2H3;6-9,18,20-21H,2-5,10-17H2,1H3;2-4H2,1H3;5H,2H2,1H3;2H,1H2.

What are the key properties of (2,5-dioxopyrrolidin-1-yl) 2-acetylsulfanylacetate;1-[3-[3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-9-yl]propyl]-3-(2-oxopropylsulfanyl)pyrrolidine-2,5-dione;1-[3-[3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-9-yl]propyl]pyrrole-2,5-dione;hydroxylamine;1-sulfanylpropan-2-one?

(2,5-dioxopyrrolidin-1-yl) 2-acetylsulfanylacetate;1-[3-[3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-9-yl]propyl]-3-(2-oxopropylsulfanyl)pyrrolidine-2,5-dione;1-[3-[3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-9-yl]propyl]pyrrole-2,5-dione;hydroxylamine;1-sulfanylpropan-2-one has a molecular weight of 1539.81 g/mol, XLogP of 7.91, 23 rotatable bonds, 3 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for (2,5-dioxopyrrolidin-1-yl) 2-acetylsulfanylacetate;1-[3-[3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-9-yl]propyl]-3-(2-oxopropylsulfanyl)pyrrolidine-2,5-dione;1-[3-[3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-9-yl]propyl]pyrrole-2,5-dione;hydroxylamine;1-sulfanylpropan-2-one is sourced from PubChem (CID 160766045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).