3-(5-chloroindol-1-yl)-N-[1-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]piperidin-4-yl]propanamide;4-[4-[2-(4-fluoroanilino)propanoyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;N-(3-methyl-1,2,4-thiadiazol-5-yl)-4-[4-[2-[8-(trifluoromethyl)quinolin-4-yl]oxyacetyl]piperazin-1-yl]benzenesulfinamide;molecular hydrogen;hydrate

C73H86ClF4N17O10S5 — CID 158352152

About 3-(5-chloroindol-1-yl)-N-[1-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]piperidin-4-yl]propanamide;4-[4-[2-(4-fluoroanilino)propanoyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;N-(3-methyl-1,2,4-thiadiazol-5-yl)-4-[4-[2-[8-(trifluoromethyl)quinolin-4-yl]oxyacetyl]piperazin-1-yl]benzenesulfinamide;molecular hydrogen;hydrate

3-(5-chloroindol-1-yl)-N-[1-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]piperidin-4-yl]propanamide;4-[4-[2-(4-fluoroanilino)propanoyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;N-(3-methyl-1,2,4-thiadiazol-5-yl)-4-[4-[2-[8-(trifluoromethyl)quinolin-4-yl]oxyacetyl]piperazin-1-yl]benzenesulfinamide;molecular hydrogen;hydrate (PubChem CID 158352152) has the molecular formula C73H86ClF4N17O10S5 and a molecular weight of 1633.38 g/mol. Its IUPAC name is 3-(5-chloroindol-1-yl)-N-[1-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]piperidin-4-yl]propanamide;4-[4-[2-(4-fluoroanilino)propanoyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;N-(3-methyl-1,2,4-thiadiazol-5-yl)-4-[4-[2-[8-(trifluoromethyl)quinolin-4-yl]oxyacetyl]piperazin-1-yl]benzenesulfinamide;molecular hydrogen;hydrate.

Molecular Properties

• Compound Name: 3-(5-chloroindol-1-yl)-N-[1-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]piperidin-4-yl]propanamide;4-[4-[2-(4-fluoroanilino)propanoyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;N-(3-methyl-1,2,4-thiadiazol-5-yl)-4-[4-[2-[8-(trifluoromethyl)quinolin-4-yl]oxyacetyl]piperazin-1-yl]benzenesulfinamide;molecular hydrogen;hydrate
• PubChem CID: 158352152
• Molecular Formula: C73H86ClF4N17O10S5
• Molecular Weight: 1633.38 g/mol
• Exact Mass: 1631.50
• IUPAC Name: 3-(5-chloroindol-1-yl)-N-[1-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]piperidin-4-yl]propanamide;4-[4-[2-(4-fluoroanilino)propanoyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;N-(3-methyl-1,2,4-thiadiazol-5-yl)-4-[4-[2-[8-(trifluoromethyl)quinolin-4-yl]oxyacetyl]piperazin-1-yl]benzenesulfinamide;molecular hydrogen;hydrate
• SMILES: CC(Nc1ccc(F)cc1)C(=O)N1CCN(c2ccc(S(=O)(=O)Nc3ccncn3)cc2)CC1.Cc1nsc(NS(=O)c2ccc(N3CCN(C(=O)COc4ccnc5c(C(F)(F)F)cccc45)CC3)cc2)n1.O.O=C(CCn1ccc2cc(Cl)ccc21)NC1CCN(c2ccc(S(=O)(=O)Nc3nccs3)cc2)CC1.[H][H].[H][H].[H][H].[H][H].[H][H]
• InChI: InChI=1S/C25H26ClN5O3S2.C25H23F3N6O3S2.C23H25FN6O3S.H2O.5H2/c26-19-1-6-23-18(17-19)7-12-31(23)15-10-24(32)28-20-8-13-30(14-9-20)21-2-4-22(5-3-21)36(33,34)29-25-27-11-16-35-25;1-16-30-24(38-31-16)32-39(36)18-7-5-17(6-8-18)33-11-13-34(14-12-33)22(35)15-37-21-9-10-29-23-19(21)3-2-4-20(23)25(26,27)28;1-17(27-19-4-2-18(24)3-5-19)23(31)30-14-12-29(13-15-30)20-6-8-21(9-7-20)34(32,33)28-22-10-11-25-16-26-22;;;;;;/h1-7,11-12,16-17,20H,8-10,13-15H2,(H,27,29)(H,28,32);2-10H,11-15H2,1H3,(H,30,31,32);2-11,16-17,27H,12-15H2,1H3,(H,25,26,28);1H2;5*1H
• InChIKey: FCBMPXGIEVBNKN-UHFFFAOYSA-N
• XLogP: 11.97
• TPSA: 335.91 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 22
• Rotatable Bonds: 22
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1633.38
LogP ≤ 5	11.97
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	22

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloroindol-1-yl)-N-[1-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]piperidin-4-yl]propanamide;4-[4-[2-(4-fluoroanilino)propanoyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;N-(3-methyl-1,2,4-thiadiazol-5-yl)-4-[4-[2-[8-(trifluoromethyl)quinolin-4-yl]oxyacetyl]piperazin-1-yl]benzenesulfinamide;molecular hydrogen;hydrate?

The IUPAC name of 3-(5-chloroindol-1-yl)-N-[1-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]piperidin-4-yl]propanamide;4-[4-[2-(4-fluoroanilino)propanoyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;N-(3-methyl-1,2,4-thiadiazol-5-yl)-4-[4-[2-[8-(trifluoromethyl)quinolin-4-yl]oxyacetyl]piperazin-1-yl]benzenesulfinamide;molecular hydrogen;hydrate (CID 158352152) is 3-(5-chloroindol-1-yl)-N-[1-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]piperidin-4-yl]propanamide;4-[4-[2-(4-fluoroanilino)propanoyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;N-(3-methyl-1,2,4-thiadiazol-5-yl)-4-[4-[2-[8-(trifluoromethyl)quinolin-4-yl]oxyacetyl]piperazin-1-yl]benzenesulfinamide;molecular hydrogen;hydrate.

What is the SMILES notation for 3-(5-chloroindol-1-yl)-N-[1-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]piperidin-4-yl]propanamide;4-[4-[2-(4-fluoroanilino)propanoyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;N-(3-methyl-1,2,4-thiadiazol-5-yl)-4-[4-[2-[8-(trifluoromethyl)quinolin-4-yl]oxyacetyl]piperazin-1-yl]benzenesulfinamide;molecular hydrogen;hydrate?

The canonical SMILES for 3-(5-chloroindol-1-yl)-N-[1-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]piperidin-4-yl]propanamide;4-[4-[2-(4-fluoroanilino)propanoyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;N-(3-methyl-1,2,4-thiadiazol-5-yl)-4-[4-[2-[8-(trifluoromethyl)quinolin-4-yl]oxyacetyl]piperazin-1-yl]benzenesulfinamide;molecular hydrogen;hydrate is CC(Nc1ccc(F)cc1)C(=O)N1CCN(c2ccc(S(=O)(=O)Nc3ccncn3)cc2)CC1.Cc1nsc(NS(=O)c2ccc(N3CCN(C(=O)COc4ccnc5c(C(F)(F)F)cccc45)CC3)cc2)n1.O.O=C(CCn1ccc2cc(Cl)ccc21)NC1CCN(c2ccc(S(=O)(=O)Nc3nccs3)cc2)CC1.[H][H].[H][H].[H][H].[H][H].[H][H].

What is the InChIKey of 3-(5-chloroindol-1-yl)-N-[1-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]piperidin-4-yl]propanamide;4-[4-[2-(4-fluoroanilino)propanoyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;N-(3-methyl-1,2,4-thiadiazol-5-yl)-4-[4-[2-[8-(trifluoromethyl)quinolin-4-yl]oxyacetyl]piperazin-1-yl]benzenesulfinamide;molecular hydrogen;hydrate?

The InChIKey is FCBMPXGIEVBNKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN5O3S2.C25H23F3N6O3S2.C23H25FN6O3S.H2O.5H2/c26-19-1-6-23-18(17-19)7-12-31(23)15-10-24(32)28-20-8-13-30(14-9-20)21-2-4-22(5-3-21)36(33,34)29-25-27-11-16-35-25;1-16-30-24(38-31-16)32-39(36)18-7-5-17(6-8-18)33-11-13-34(14-12-33)22(35)15-37-21-9-10-29-23-19(21)3-2-4-20(23)25(26,27)28;1-17(27-19-4-2-18(24)3-5-19)23(31)30-14-12-29(13-15-30)20-6-8-21(9-7-20)34(32,33)28-22-10-11-25-16-26-22;;;;;;/h1-7,11-12,16-17,20H,8-10,13-15H2,(H,27,29)(H,28,32);2-10H,11-15H2,1H3,(H,30,31,32);2-11,16-17,27H,12-15H2,1H3,(H,25,26,28);1H2;5*1H.

What are the key properties of 3-(5-chloroindol-1-yl)-N-[1-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]piperidin-4-yl]propanamide;4-[4-[2-(4-fluoroanilino)propanoyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;N-(3-methyl-1,2,4-thiadiazol-5-yl)-4-[4-[2-[8-(trifluoromethyl)quinolin-4-yl]oxyacetyl]piperazin-1-yl]benzenesulfinamide;molecular hydrogen;hydrate?

3-(5-chloroindol-1-yl)-N-[1-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]piperidin-4-yl]propanamide;4-[4-[2-(4-fluoroanilino)propanoyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;N-(3-methyl-1,2,4-thiadiazol-5-yl)-4-[4-[2-[8-(trifluoromethyl)quinolin-4-yl]oxyacetyl]piperazin-1-yl]benzenesulfinamide;molecular hydrogen;hydrate has a molecular weight of 1633.38 g/mol, XLogP of 11.97, 22 rotatable bonds, 5 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(5-chloroindol-1-yl)-N-[1-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]piperidin-4-yl]propanamide;4-[4-[2-(4-fluoroanilino)propanoyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;N-(3-methyl-1,2,4-thiadiazol-5-yl)-4-[4-[2-[8-(trifluoromethyl)quinolin-4-yl]oxyacetyl]piperazin-1-yl]benzenesulfinamide;molecular hydrogen;hydrate is sourced from PubChem (CID 158352152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).