4-[4-[2-(3-cyanoindol-1-yl)propanoyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[1-[(2S)-2-(2,3-dichlorophenoxy)propanoyl]-4-hydroxypiperidin-4-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[(2S)-2-(4-fluoroindol-1-yl)propanoyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[2-[4-fluoro-3-(trifluoromethyl)phenoxy]propanoyl]piperazin-1-yl]benzenesulfinate;molecular hydrogen;pyrimidin-4-amine

C96H103Cl2F5N19O17S7- — CID 159735984

About 4-[4-[2-(3-cyanoindol-1-yl)propanoyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[1-[(2S)-2-(2,3-dichlorophenoxy)propanoyl]-4-hydroxypiperidin-4-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[(2S)-2-(4-fluoroindol-1-yl)propanoyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[2-[4-fluoro-3-(trifluoromethyl)phenoxy]propanoyl]piperazin-1-yl]benzenesulfinate;molecular hydrogen;pyrimidin-4-amine

4-[4-[2-(3-cyanoindol-1-yl)propanoyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[1-[(2S)-2-(2,3-dichlorophenoxy)propanoyl]-4-hydroxypiperidin-4-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[(2S)-2-(4-fluoroindol-1-yl)propanoyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[2-[4-fluoro-3-(trifluoromethyl)phenoxy]propanoyl]piperazin-1-yl]benzenesulfinate;molecular hydrogen;pyrimidin-4-amine (PubChem CID 159735984) has the molecular formula C96H103Cl2F5N19O17S7- and a molecular weight of 2185.36 g/mol. Its IUPAC name is 4-[4-[2-(3-cyanoindol-1-yl)propanoyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[1-[(2S)-2-(2,3-dichlorophenoxy)propanoyl]-4-hydroxypiperidin-4-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[(2S)-2-(4-fluoroindol-1-yl)propanoyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[2-[4-fluoro-3-(trifluoromethyl)phenoxy]propanoyl]piperazin-1-yl]benzenesulfinate;molecular hydrogen;pyrimidin-4-amine.

Molecular Properties

• Compound Name: 4-[4-[2-(3-cyanoindol-1-yl)propanoyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[1-[(2S)-2-(2,3-dichlorophenoxy)propanoyl]-4-hydroxypiperidin-4-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[(2S)-2-(4-fluoroindol-1-yl)propanoyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[2-[4-fluoro-3-(trifluoromethyl)phenoxy]propanoyl]piperazin-1-yl]benzenesulfinate;molecular hydrogen;pyrimidin-4-amine
• PubChem CID: 159735984
• Molecular Formula: C96H103Cl2F5N19O17S7-
• Molecular Weight: 2185.36 g/mol
• Exact Mass: 2182.51
• IUPAC Name: 4-[4-[2-(3-cyanoindol-1-yl)propanoyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[1-[(2S)-2-(2,3-dichlorophenoxy)propanoyl]-4-hydroxypiperidin-4-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[(2S)-2-(4-fluoroindol-1-yl)propanoyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[2-[4-fluoro-3-(trifluoromethyl)phenoxy]propanoyl]piperazin-1-yl]benzenesulfinate;molecular hydrogen;pyrimidin-4-amine
• SMILES: CC(C(=O)N1CCN(c2ccc(S(=O)(=O)Nc3nccs3)cc2)C(=O)C1)n1cc(C#N)c2ccccc21.CC(Oc1ccc(F)c(C(F)(F)F)c1)C(=O)N1CCN(c2ccc(S(=O)[O-])cc2)CC1.C[C@@H](C(=O)N1CCN(c2ccc(S(=O)(=O)Nc3nccs3)cc2)C(=O)C1)n1ccc2c(F)cccc21.C[C@H](Oc1cccc(Cl)c1Cl)C(=O)N1CCC(O)(c2ccc(S(=O)(=O)Nc3nccs3)cc2)CC1.Nc1ccncn1.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H]
• InChI: InChI=1S/C25H22N6O4S2.C24H22FN5O4S2.C23H23Cl2N3O5S2.C20H20F4N2O4S.C4H5N3.6H2/c1-17(31-15-18(14-26)21-4-2-3-5-22(21)31)24(33)29-11-12-30(23(32)16-29)19-6-8-20(9-7-19)37(34,35)28-25-27-10-13-36-25;1-16(29-11-9-19-20(25)3-2-4-21(19)29)23(32)28-12-13-30(22(31)15-28)17-5-7-18(8-6-17)36(33,34)27-24-26-10-14-35-24;1-15(33-19-4-2-3-18(24)20(19)25)21(29)28-12-9-23(30,10-13-28)16-5-7-17(8-6-16)35(31,32)27-22-26-11-14-34-22;1-13(30-15-4-7-18(21)17(12-15)20(22,23)24)19(27)26-10-8-25(9-11-26)14-2-5-16(6-3-14)31(28)29;5-4-1-2-6-3-7-4;;;;;;/h2-10,13,15,17H,11-12,16H2,1H3,(H,27,28);2-11,14,16H,12-13,15H2,1H3,(H,26,27);2-8,11,14-15,30H,9-10,12-13H2,1H3,(H,26,27);2-7,12-13H,8-11H2,1H3,(H,28,29);1-3H,(H2,5,6,7);6*1H/p-1/t;16-;15-;;;;;;;;/m.00......../s1
• InChIKey: PGTCUFHBNJKEGH-JDKRXLSSSA-M
• XLogP: 15.94
• TPSA: 466.55 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 30
• Rotatable Bonds: 24
• Heavy Atoms: 146
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2185.36
LogP ≤ 5	15.94
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(3-cyanoindol-1-yl)propanoyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[1-[(2S)-2-(2,3-dichlorophenoxy)propanoyl]-4-hydroxypiperidin-4-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[(2S)-2-(4-fluoroindol-1-yl)propanoyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[2-[4-fluoro-3-(trifluoromethyl)phenoxy]propanoyl]piperazin-1-yl]benzenesulfinate;molecular hydrogen;pyrimidin-4-amine?

The IUPAC name of 4-[4-[2-(3-cyanoindol-1-yl)propanoyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[1-[(2S)-2-(2,3-dichlorophenoxy)propanoyl]-4-hydroxypiperidin-4-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[(2S)-2-(4-fluoroindol-1-yl)propanoyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[2-[4-fluoro-3-(trifluoromethyl)phenoxy]propanoyl]piperazin-1-yl]benzenesulfinate;molecular hydrogen;pyrimidin-4-amine (CID 159735984) is 4-[4-[2-(3-cyanoindol-1-yl)propanoyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[1-[(2S)-2-(2,3-dichlorophenoxy)propanoyl]-4-hydroxypiperidin-4-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[(2S)-2-(4-fluoroindol-1-yl)propanoyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[2-[4-fluoro-3-(trifluoromethyl)phenoxy]propanoyl]piperazin-1-yl]benzenesulfinate;molecular hydrogen;pyrimidin-4-amine.

What is the SMILES notation for 4-[4-[2-(3-cyanoindol-1-yl)propanoyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[1-[(2S)-2-(2,3-dichlorophenoxy)propanoyl]-4-hydroxypiperidin-4-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[(2S)-2-(4-fluoroindol-1-yl)propanoyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[2-[4-fluoro-3-(trifluoromethyl)phenoxy]propanoyl]piperazin-1-yl]benzenesulfinate;molecular hydrogen;pyrimidin-4-amine?

The canonical SMILES for 4-[4-[2-(3-cyanoindol-1-yl)propanoyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[1-[(2S)-2-(2,3-dichlorophenoxy)propanoyl]-4-hydroxypiperidin-4-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[(2S)-2-(4-fluoroindol-1-yl)propanoyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[2-[4-fluoro-3-(trifluoromethyl)phenoxy]propanoyl]piperazin-1-yl]benzenesulfinate;molecular hydrogen;pyrimidin-4-amine is CC(C(=O)N1CCN(c2ccc(S(=O)(=O)Nc3nccs3)cc2)C(=O)C1)n1cc(C#N)c2ccccc21.CC(Oc1ccc(F)c(C(F)(F)F)c1)C(=O)N1CCN(c2ccc(S(=O)[O-])cc2)CC1.C[C@@H](C(=O)N1CCN(c2ccc(S(=O)(=O)Nc3nccs3)cc2)C(=O)C1)n1ccc2c(F)cccc21.C[C@H](Oc1cccc(Cl)c1Cl)C(=O)N1CCC(O)(c2ccc(S(=O)(=O)Nc3nccs3)cc2)CC1.Nc1ccncn1.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].

What is the InChIKey of 4-[4-[2-(3-cyanoindol-1-yl)propanoyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[1-[(2S)-2-(2,3-dichlorophenoxy)propanoyl]-4-hydroxypiperidin-4-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[(2S)-2-(4-fluoroindol-1-yl)propanoyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[2-[4-fluoro-3-(trifluoromethyl)phenoxy]propanoyl]piperazin-1-yl]benzenesulfinate;molecular hydrogen;pyrimidin-4-amine?

The InChIKey is PGTCUFHBNJKEGH-JDKRXLSSSA-M. The full InChI is InChI=1S/C25H22N6O4S2.C24H22FN5O4S2.C23H23Cl2N3O5S2.C20H20F4N2O4S.C4H5N3.6H2/c1-17(31-15-18(14-26)21-4-2-3-5-22(21)31)24(33)29-11-12-30(23(32)16-29)19-6-8-20(9-7-19)37(34,35)28-25-27-10-13-36-25;1-16(29-11-9-19-20(25)3-2-4-21(19)29)23(32)28-12-13-30(22(31)15-28)17-5-7-18(8-6-17)36(33,34)27-24-26-10-14-35-24;1-15(33-19-4-2-3-18(24)20(19)25)21(29)28-12-9-23(30,10-13-28)16-5-7-17(8-6-16)35(31,32)27-22-26-11-14-34-22;1-13(30-15-4-7-18(21)17(12-15)20(22,23)24)19(27)26-10-8-25(9-11-26)14-2-5-16(6-3-14)31(28)29;5-4-1-2-6-3-7-4;;;;;;/h2-10,13,15,17H,11-12,16H2,1H3,(H,27,28);2-11,14,16H,12-13,15H2,1H3,(H,26,27);2-8,11,14-15,30H,9-10,12-13H2,1H3,(H,26,27);2-7,12-13H,8-11H2,1H3,(H,28,29);1-3H,(H2,5,6,7);6*1H/p-1/t;16-;15-;;;;;;;;/m.00......../s1.

What are the key properties of 4-[4-[2-(3-cyanoindol-1-yl)propanoyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[1-[(2S)-2-(2,3-dichlorophenoxy)propanoyl]-4-hydroxypiperidin-4-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[(2S)-2-(4-fluoroindol-1-yl)propanoyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[2-[4-fluoro-3-(trifluoromethyl)phenoxy]propanoyl]piperazin-1-yl]benzenesulfinate;molecular hydrogen;pyrimidin-4-amine?

4-[4-[2-(3-cyanoindol-1-yl)propanoyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[1-[(2S)-2-(2,3-dichlorophenoxy)propanoyl]-4-hydroxypiperidin-4-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[(2S)-2-(4-fluoroindol-1-yl)propanoyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[2-[4-fluoro-3-(trifluoromethyl)phenoxy]propanoyl]piperazin-1-yl]benzenesulfinate;molecular hydrogen;pyrimidin-4-amine has a molecular weight of 2185.36 g/mol, XLogP of 15.94, 24 rotatable bonds, 5 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[2-(3-cyanoindol-1-yl)propanoyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[1-[(2S)-2-(2,3-dichlorophenoxy)propanoyl]-4-hydroxypiperidin-4-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[(2S)-2-(4-fluoroindol-1-yl)propanoyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[2-[4-fluoro-3-(trifluoromethyl)phenoxy]propanoyl]piperazin-1-yl]benzenesulfinate;molecular hydrogen;pyrimidin-4-amine is sourced from PubChem (CID 159735984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).