4-[4-[2-(4-cyanoindol-1-yl)propanoyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[3-(4-ethoxyphenoxy)-2-oxopyrrolidin-1-yl]benzenesulfinate;4-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;molecular hydrogen;N-pyrimidin-4-yl-4-[4-[2-[4-(trifluoromethoxy)phenoxy]acetyl]piperazin-1-yl]benzenesulfonamide;1,3-thiazol-2-amine

C91H99F3N19O17S6- — CID 158046138

About 4-[4-[2-(4-cyanoindol-1-yl)propanoyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[3-(4-ethoxyphenoxy)-2-oxopyrrolidin-1-yl]benzenesulfinate;4-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;molecular hydrogen;N-pyrimidin-4-yl-4-[4-[2-[4-(trifluoromethoxy)phenoxy]acetyl]piperazin-1-yl]benzenesulfonamide;1,3-thiazol-2-amine

4-[4-[2-(4-cyanoindol-1-yl)propanoyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[3-(4-ethoxyphenoxy)-2-oxopyrrolidin-1-yl]benzenesulfinate;4-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;molecular hydrogen;N-pyrimidin-4-yl-4-[4-[2-[4-(trifluoromethoxy)phenoxy]acetyl]piperazin-1-yl]benzenesulfonamide;1,3-thiazol-2-amine (PubChem CID 158046138) has the molecular formula C91H99F3N19O17S6- and a molecular weight of 1980.30 g/mol. Its IUPAC name is 4-[4-[2-(4-cyanoindol-1-yl)propanoyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[3-(4-ethoxyphenoxy)-2-oxopyrrolidin-1-yl]benzenesulfinate;4-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;molecular hydrogen;N-pyrimidin-4-yl-4-[4-[2-[4-(trifluoromethoxy)phenoxy]acetyl]piperazin-1-yl]benzenesulfonamide;1,3-thiazol-2-amine.

Molecular Properties

• Compound Name: 4-[4-[2-(4-cyanoindol-1-yl)propanoyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[3-(4-ethoxyphenoxy)-2-oxopyrrolidin-1-yl]benzenesulfinate;4-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;molecular hydrogen;N-pyrimidin-4-yl-4-[4-[2-[4-(trifluoromethoxy)phenoxy]acetyl]piperazin-1-yl]benzenesulfonamide;1,3-thiazol-2-amine
• PubChem CID: 158046138
• Molecular Formula: C91H99F3N19O17S6-
• Molecular Weight: 1980.30 g/mol
• Exact Mass: 1978.57
• IUPAC Name: 4-[4-[2-(4-cyanoindol-1-yl)propanoyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[3-(4-ethoxyphenoxy)-2-oxopyrrolidin-1-yl]benzenesulfinate;4-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;molecular hydrogen;N-pyrimidin-4-yl-4-[4-[2-[4-(trifluoromethoxy)phenoxy]acetyl]piperazin-1-yl]benzenesulfonamide;1,3-thiazol-2-amine
• SMILES: CC(C(=O)N1CCN(c2ccc(S(=O)(=O)Nc3nccs3)cc2)C(=O)C1)n1ccc2c(C#N)cccc21.CCOc1ccc(OC2CCN(c3ccc(S(=O)[O-])cc3)C2=O)cc1.COc1ccc(CN2CCN(c3ccc(S(=O)(=O)Nc4ccncn4)cc3)CC2)cc1.Nc1nccs1.O=C(COc1ccc(OC(F)(F)F)cc1)N1CCN(c2ccc(S(=O)(=O)Nc3ccncn3)cc2)CC1.[H][H].[H][H].[H][H].[H][H]
• InChI: InChI=1S/C25H22N6O4S2.C23H22F3N5O5S.C22H25N5O3S.C18H19NO5S.C3H4N2S.4H2/c1-17(30-11-9-21-18(15-26)3-2-4-22(21)30)24(33)29-12-13-31(23(32)16-29)19-5-7-20(8-6-19)37(34,35)28-25-27-10-14-36-25;24-23(25,26)36-19-5-3-18(4-6-19)35-15-22(32)31-13-11-30(12-14-31)17-1-7-20(8-2-17)37(33,34)29-21-9-10-27-16-28-21;1-30-20-6-2-18(3-7-20)16-26-12-14-27(15-13-26)19-4-8-21(9-5-19)31(28,29)25-22-10-11-23-17-24-22;1-2-23-14-5-7-15(8-6-14)24-17-11-12-19(18(17)20)13-3-9-16(10-4-13)25(21)22;4-3-5-1-2-6-3;;;;/h2-11,14,17H,12-13,16H2,1H3,(H,27,28);1-10,16H,11-15H2,(H,27,28,29);2-11,17H,12-16H2,1H3,(H,23,24,25);3-10,17H,2,11-12H2,1H3,(H,21,22);1-2H,(H2,4,5);4*1H/p-1
• InChIKey: KWSUUJYBONAKJW-UHFFFAOYSA-M
• XLogP: 12.94
• TPSA: 447.83 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 31
• Rotatable Bonds: 27
• Heavy Atoms: 136
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1980.30
LogP ≤ 5	12.94
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(4-cyanoindol-1-yl)propanoyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[3-(4-ethoxyphenoxy)-2-oxopyrrolidin-1-yl]benzenesulfinate;4-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;molecular hydrogen;N-pyrimidin-4-yl-4-[4-[2-[4-(trifluoromethoxy)phenoxy]acetyl]piperazin-1-yl]benzenesulfonamide;1,3-thiazol-2-amine?

The IUPAC name of 4-[4-[2-(4-cyanoindol-1-yl)propanoyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[3-(4-ethoxyphenoxy)-2-oxopyrrolidin-1-yl]benzenesulfinate;4-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;molecular hydrogen;N-pyrimidin-4-yl-4-[4-[2-[4-(trifluoromethoxy)phenoxy]acetyl]piperazin-1-yl]benzenesulfonamide;1,3-thiazol-2-amine (CID 158046138) is 4-[4-[2-(4-cyanoindol-1-yl)propanoyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[3-(4-ethoxyphenoxy)-2-oxopyrrolidin-1-yl]benzenesulfinate;4-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;molecular hydrogen;N-pyrimidin-4-yl-4-[4-[2-[4-(trifluoromethoxy)phenoxy]acetyl]piperazin-1-yl]benzenesulfonamide;1,3-thiazol-2-amine.

What is the SMILES notation for 4-[4-[2-(4-cyanoindol-1-yl)propanoyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[3-(4-ethoxyphenoxy)-2-oxopyrrolidin-1-yl]benzenesulfinate;4-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;molecular hydrogen;N-pyrimidin-4-yl-4-[4-[2-[4-(trifluoromethoxy)phenoxy]acetyl]piperazin-1-yl]benzenesulfonamide;1,3-thiazol-2-amine?

The canonical SMILES for 4-[4-[2-(4-cyanoindol-1-yl)propanoyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[3-(4-ethoxyphenoxy)-2-oxopyrrolidin-1-yl]benzenesulfinate;4-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;molecular hydrogen;N-pyrimidin-4-yl-4-[4-[2-[4-(trifluoromethoxy)phenoxy]acetyl]piperazin-1-yl]benzenesulfonamide;1,3-thiazol-2-amine is CC(C(=O)N1CCN(c2ccc(S(=O)(=O)Nc3nccs3)cc2)C(=O)C1)n1ccc2c(C#N)cccc21.CCOc1ccc(OC2CCN(c3ccc(S(=O)[O-])cc3)C2=O)cc1.COc1ccc(CN2CCN(c3ccc(S(=O)(=O)Nc4ccncn4)cc3)CC2)cc1.Nc1nccs1.O=C(COc1ccc(OC(F)(F)F)cc1)N1CCN(c2ccc(S(=O)(=O)Nc3ccncn3)cc2)CC1.[H][H].[H][H].[H][H].[H][H].

What is the InChIKey of 4-[4-[2-(4-cyanoindol-1-yl)propanoyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[3-(4-ethoxyphenoxy)-2-oxopyrrolidin-1-yl]benzenesulfinate;4-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;molecular hydrogen;N-pyrimidin-4-yl-4-[4-[2-[4-(trifluoromethoxy)phenoxy]acetyl]piperazin-1-yl]benzenesulfonamide;1,3-thiazol-2-amine?

The InChIKey is KWSUUJYBONAKJW-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H22N6O4S2.C23H22F3N5O5S.C22H25N5O3S.C18H19NO5S.C3H4N2S.4H2/c1-17(30-11-9-21-18(15-26)3-2-4-22(21)30)24(33)29-12-13-31(23(32)16-29)19-5-7-20(8-6-19)37(34,35)28-25-27-10-14-36-25;24-23(25,26)36-19-5-3-18(4-6-19)35-15-22(32)31-13-11-30(12-14-31)17-1-7-20(8-2-17)37(33,34)29-21-9-10-27-16-28-21;1-30-20-6-2-18(3-7-20)16-26-12-14-27(15-13-26)19-4-8-21(9-5-19)31(28,29)25-22-10-11-23-17-24-22;1-2-23-14-5-7-15(8-6-14)24-17-11-12-19(18(17)20)13-3-9-16(10-4-13)25(21)22;4-3-5-1-2-6-3;;;;/h2-11,14,17H,12-13,16H2,1H3,(H,27,28);1-10,16H,11-15H2,(H,27,28,29);2-11,17H,12-16H2,1H3,(H,23,24,25);3-10,17H,2,11-12H2,1H3,(H,21,22);1-2H,(H2,4,5);4*1H/p-1.

What are the key properties of 4-[4-[2-(4-cyanoindol-1-yl)propanoyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[3-(4-ethoxyphenoxy)-2-oxopyrrolidin-1-yl]benzenesulfinate;4-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;molecular hydrogen;N-pyrimidin-4-yl-4-[4-[2-[4-(trifluoromethoxy)phenoxy]acetyl]piperazin-1-yl]benzenesulfonamide;1,3-thiazol-2-amine?

4-[4-[2-(4-cyanoindol-1-yl)propanoyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[3-(4-ethoxyphenoxy)-2-oxopyrrolidin-1-yl]benzenesulfinate;4-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;molecular hydrogen;N-pyrimidin-4-yl-4-[4-[2-[4-(trifluoromethoxy)phenoxy]acetyl]piperazin-1-yl]benzenesulfonamide;1,3-thiazol-2-amine has a molecular weight of 1980.30 g/mol, XLogP of 12.94, 27 rotatable bonds, 4 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[2-(4-cyanoindol-1-yl)propanoyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[3-(4-ethoxyphenoxy)-2-oxopyrrolidin-1-yl]benzenesulfinate;4-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;molecular hydrogen;N-pyrimidin-4-yl-4-[4-[2-[4-(trifluoromethoxy)phenoxy]acetyl]piperazin-1-yl]benzenesulfonamide;1,3-thiazol-2-amine is sourced from PubChem (CID 158046138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).