azane;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;4-[4-[2-(3-methylindol-1-yl)propanoyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen;pyrimidin-4-amine

C73H82F5N16O12S5- — CID 158053022

About azane;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;4-[4-[2-(3-methylindol-1-yl)propanoyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen;pyrimidin-4-amine

azane;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;4-[4-[2-(3-methylindol-1-yl)propanoyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen;pyrimidin-4-amine (PubChem CID 158053022) has the molecular formula C73H82F5N16O12S5- and a molecular weight of 1630.88 g/mol. Its IUPAC name is azane;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;4-[4-[2-(3-methylindol-1-yl)propanoyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen;pyrimidin-4-amine.

Molecular Properties

• Compound Name: azane;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;4-[4-[2-(3-methylindol-1-yl)propanoyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen;pyrimidin-4-amine
• PubChem CID: 158053022
• Molecular Formula: C73H82F5N16O12S5-
• Molecular Weight: 1630.88 g/mol
• Exact Mass: 1629.48
• IUPAC Name: azane;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;4-[4-[2-(3-methylindol-1-yl)propanoyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen;pyrimidin-4-amine
• SMILES: 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.Cc1cn(C(C)C(=O)N2CCN(c3ccc(S(=O)(=O)Nc4nccs4)cc3)C(=O)C2)c2ccccc12.N.Nc1ccncn1.[H][H].[H][H].[H][H].[H][H]
• InChI: InChI=1S/C25H25N5O4S2.C24H22FN5O4S2.C20H20F4N2O4S.C4H5N3.H3N.4H2/c1-17-15-30(22-6-4-3-5-21(17)22)18(2)24(32)28-12-13-29(23(31)16-28)19-7-9-20(10-8-19)36(33,34)27-25-26-11-14-35-25;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;1-13(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;;;;;/h3-11,14-15,18H,12-13,16H2,1-2H3,(H,26,27);2-11,14,16H,12-13,15H2,1H3,(H,26,27);2-7,12-13H,8-11H2,1H3,(H,28,29);1-3H,(H2,5,6,7);1H3;4*1H/p-1/t;16-;;;;;;;/m.0......./s1
• InChIKey: CYBJBPRWZBOHCO-CLSVERQVSA-M
• XLogP: 11.52
• TPSA: 368.93 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 23
• Rotatable Bonds: 17
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1630.88
LogP ≤ 5	11.52
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of azane;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;4-[4-[2-(3-methylindol-1-yl)propanoyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen;pyrimidin-4-amine?

The IUPAC name of azane;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;4-[4-[2-(3-methylindol-1-yl)propanoyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen;pyrimidin-4-amine (CID 158053022) is azane;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;4-[4-[2-(3-methylindol-1-yl)propanoyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen;pyrimidin-4-amine.

What is the SMILES notation for azane;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;4-[4-[2-(3-methylindol-1-yl)propanoyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen;pyrimidin-4-amine?

The canonical SMILES for azane;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;4-[4-[2-(3-methylindol-1-yl)propanoyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen;pyrimidin-4-amine is 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.Cc1cn(C(C)C(=O)N2CCN(c3ccc(S(=O)(=O)Nc4nccs4)cc3)C(=O)C2)c2ccccc12.N.Nc1ccncn1.[H][H].[H][H].[H][H].[H][H].

What is the InChIKey of azane;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;4-[4-[2-(3-methylindol-1-yl)propanoyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen;pyrimidin-4-amine?

The InChIKey is CYBJBPRWZBOHCO-CLSVERQVSA-M. The full InChI is InChI=1S/C25H25N5O4S2.C24H22FN5O4S2.C20H20F4N2O4S.C4H5N3.H3N.4H2/c1-17-15-30(22-6-4-3-5-21(17)22)18(2)24(32)28-12-13-29(23(31)16-28)19-7-9-20(10-8-19)36(33,34)27-25-26-11-14-35-25;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;1-13(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;;;;;/h3-11,14-15,18H,12-13,16H2,1-2H3,(H,26,27);2-11,14,16H,12-13,15H2,1H3,(H,26,27);2-7,12-13H,8-11H2,1H3,(H,28,29);1-3H,(H2,5,6,7);1H3;4*1H/p-1/t;16-;;;;;;;/m.0......./s1.

What are the key properties of azane;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;4-[4-[2-(3-methylindol-1-yl)propanoyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen;pyrimidin-4-amine?

azane;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;4-[4-[2-(3-methylindol-1-yl)propanoyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen;pyrimidin-4-amine has a molecular weight of 1630.88 g/mol, XLogP of 11.52, 17 rotatable bonds, 4 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for azane;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;4-[4-[2-(3-methylindol-1-yl)propanoyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen;pyrimidin-4-amine is sourced from PubChem (CID 158053022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).