(2R)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)-1-[4-[4-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]sulfanylphenyl]piperazin-1-yl]propan-1-one;4-[1-[3-(5-chloroindol-1-yl)propanoyl]piperidin-4-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[1-[(2R)-2-indol-1-ylpropanoyl]piperidin-4-yl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide;molecular hydrogen;4-[2-oxo-4-[2-[6-(trifluoromethyl)indol-1-yl]acetyl]piperazin-1-yl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide;dihydrate

C102H116Cl2F3N21O13S8 — CID 157247741

About (2R)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)-1-[4-[4-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]sulfanylphenyl]piperazin-1-yl]propan-1-one;4-[1-[3-(5-chloroindol-1-yl)propanoyl]piperidin-4-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[1-[(2R)-2-indol-1-ylpropanoyl]piperidin-4-yl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide;molecular hydrogen;4-[2-oxo-4-[2-[6-(trifluoromethyl)indol-1-yl]acetyl]piperazin-1-yl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide;dihydrate

(2R)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)-1-[4-[4-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]sulfanylphenyl]piperazin-1-yl]propan-1-one;4-[1-[3-(5-chloroindol-1-yl)propanoyl]piperidin-4-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[1-[(2R)-2-indol-1-ylpropanoyl]piperidin-4-yl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide;molecular hydrogen;4-[2-oxo-4-[2-[6-(trifluoromethyl)indol-1-yl]acetyl]piperazin-1-yl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide;dihydrate (PubChem CID 157247741) has the molecular formula C102H116Cl2F3N21O13S8 and a molecular weight of 2228.62 g/mol. Its IUPAC name is (2R)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)-1-[4-[4-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]sulfanylphenyl]piperazin-1-yl]propan-1-one;4-[1-[3-(5-chloroindol-1-yl)propanoyl]piperidin-4-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[1-[(2R)-2-indol-1-ylpropanoyl]piperidin-4-yl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide;molecular hydrogen;4-[2-oxo-4-[2-[6-(trifluoromethyl)indol-1-yl]acetyl]piperazin-1-yl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide;dihydrate.

Molecular Properties

• Compound Name: (2R)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)-1-[4-[4-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]sulfanylphenyl]piperazin-1-yl]propan-1-one;4-[1-[3-(5-chloroindol-1-yl)propanoyl]piperidin-4-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[1-[(2R)-2-indol-1-ylpropanoyl]piperidin-4-yl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide;molecular hydrogen;4-[2-oxo-4-[2-[6-(trifluoromethyl)indol-1-yl]acetyl]piperazin-1-yl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide;dihydrate
• PubChem CID: 157247741
• Molecular Formula: C102H116Cl2F3N21O13S8
• Molecular Weight: 2228.62 g/mol
• Exact Mass: 2225.62
• IUPAC Name: (2R)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)-1-[4-[4-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]sulfanylphenyl]piperazin-1-yl]propan-1-one;4-[1-[3-(5-chloroindol-1-yl)propanoyl]piperidin-4-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[1-[(2R)-2-indol-1-ylpropanoyl]piperidin-4-yl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide;molecular hydrogen;4-[2-oxo-4-[2-[6-(trifluoromethyl)indol-1-yl]acetyl]piperazin-1-yl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide;dihydrate
• SMILES: C[C@H](C(=O)N1CCC(c2ccc(S(=O)(=O)Nc3ncns3)cc2)CC1)n1ccc2ccccc21.C[C@H](C(=O)N1CCN(c2ccc(SNc3nnc(-c4ccccc4)s3)cc2)CC1)N1CCCc2cc(Cl)ccc21.O.O.O=C(CCn1ccc2cc(Cl)ccc21)N1CCC(c2ccc(S(=O)(=O)Nc3nccs3)cc2)CC1.O=C(Cn1ccc2ccc(C(F)(F)F)cc21)N1CCN(c2ccc(S(=O)(=O)Nc3ncns3)cc2)C(=O)C1.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H]
• InChI: InChI=1S/C30H31ClN6OS2.C25H25ClN4O3S2.C24H25N5O3S2.C23H19F3N6O4S2.2H2O.6H2/c1-21(37-15-5-8-23-20-24(31)9-14-27(23)37)29(38)36-18-16-35(17-19-36)25-10-12-26(13-11-25)40-34-30-33-32-28(39-30)22-6-3-2-4-7-22;26-21-3-6-23-20(17-21)9-12-29(23)15-10-24(31)30-13-7-19(8-14-30)18-1-4-22(5-2-18)35(32,33)28-25-27-11-16-34-25;1-17(29-15-12-20-4-2-3-5-22(20)29)23(30)28-13-10-19(11-14-28)18-6-8-21(9-7-18)34(31,32)27-24-25-16-26-33-24;24-23(25,26)16-2-1-15-7-8-30(19(15)11-16)12-20(33)31-9-10-32(21(34)13-31)17-3-5-18(6-4-17)38(35,36)29-22-27-14-28-37-22;;;;;;;;/h2-4,6-7,9-14,20-21H,5,8,15-19H2,1H3,(H,33,34);1-6,9,11-12,16-17,19H,7-8,10,13-15H2,(H,27,28);2-9,12,15-17,19H,10-11,13-14H2,1H3,(H,25,26,27);1-8,11,14H,9-10,12-13H2,(H,27,28,29);2*1H2;6*1H/t21-;;17-;;;;;;;;;/m1.1........./s1
• InChIKey: YYVRUBZEGHCOQH-XTZJOKODSA-N
• XLogP: 19.09
• TPSA: 426.59 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 29
• Rotatable Bonds: 26
• Heavy Atoms: 149
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2228.62
LogP ≤ 5	19.09
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)-1-[4-[4-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]sulfanylphenyl]piperazin-1-yl]propan-1-one;4-[1-[3-(5-chloroindol-1-yl)propanoyl]piperidin-4-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[1-[(2R)-2-indol-1-ylpropanoyl]piperidin-4-yl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide;molecular hydrogen;4-[2-oxo-4-[2-[6-(trifluoromethyl)indol-1-yl]acetyl]piperazin-1-yl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide;dihydrate?

The IUPAC name of (2R)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)-1-[4-[4-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]sulfanylphenyl]piperazin-1-yl]propan-1-one;4-[1-[3-(5-chloroindol-1-yl)propanoyl]piperidin-4-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[1-[(2R)-2-indol-1-ylpropanoyl]piperidin-4-yl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide;molecular hydrogen;4-[2-oxo-4-[2-[6-(trifluoromethyl)indol-1-yl]acetyl]piperazin-1-yl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide;dihydrate (CID 157247741) is (2R)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)-1-[4-[4-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]sulfanylphenyl]piperazin-1-yl]propan-1-one;4-[1-[3-(5-chloroindol-1-yl)propanoyl]piperidin-4-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[1-[(2R)-2-indol-1-ylpropanoyl]piperidin-4-yl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide;molecular hydrogen;4-[2-oxo-4-[2-[6-(trifluoromethyl)indol-1-yl]acetyl]piperazin-1-yl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide;dihydrate.

What is the SMILES notation for (2R)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)-1-[4-[4-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]sulfanylphenyl]piperazin-1-yl]propan-1-one;4-[1-[3-(5-chloroindol-1-yl)propanoyl]piperidin-4-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[1-[(2R)-2-indol-1-ylpropanoyl]piperidin-4-yl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide;molecular hydrogen;4-[2-oxo-4-[2-[6-(trifluoromethyl)indol-1-yl]acetyl]piperazin-1-yl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide;dihydrate?

The canonical SMILES for (2R)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)-1-[4-[4-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]sulfanylphenyl]piperazin-1-yl]propan-1-one;4-[1-[3-(5-chloroindol-1-yl)propanoyl]piperidin-4-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[1-[(2R)-2-indol-1-ylpropanoyl]piperidin-4-yl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide;molecular hydrogen;4-[2-oxo-4-[2-[6-(trifluoromethyl)indol-1-yl]acetyl]piperazin-1-yl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide;dihydrate is C[C@H](C(=O)N1CCC(c2ccc(S(=O)(=O)Nc3ncns3)cc2)CC1)n1ccc2ccccc21.C[C@H](C(=O)N1CCN(c2ccc(SNc3nnc(-c4ccccc4)s3)cc2)CC1)N1CCCc2cc(Cl)ccc21.O.O.O=C(CCn1ccc2cc(Cl)ccc21)N1CCC(c2ccc(S(=O)(=O)Nc3nccs3)cc2)CC1.O=C(Cn1ccc2ccc(C(F)(F)F)cc21)N1CCN(c2ccc(S(=O)(=O)Nc3ncns3)cc2)C(=O)C1.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].

What is the InChIKey of (2R)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)-1-[4-[4-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]sulfanylphenyl]piperazin-1-yl]propan-1-one;4-[1-[3-(5-chloroindol-1-yl)propanoyl]piperidin-4-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[1-[(2R)-2-indol-1-ylpropanoyl]piperidin-4-yl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide;molecular hydrogen;4-[2-oxo-4-[2-[6-(trifluoromethyl)indol-1-yl]acetyl]piperazin-1-yl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide;dihydrate?

The InChIKey is YYVRUBZEGHCOQH-XTZJOKODSA-N. The full InChI is InChI=1S/C30H31ClN6OS2.C25H25ClN4O3S2.C24H25N5O3S2.C23H19F3N6O4S2.2H2O.6H2/c1-21(37-15-5-8-23-20-24(31)9-14-27(23)37)29(38)36-18-16-35(17-19-36)25-10-12-26(13-11-25)40-34-30-33-32-28(39-30)22-6-3-2-4-7-22;26-21-3-6-23-20(17-21)9-12-29(23)15-10-24(31)30-13-7-19(8-14-30)18-1-4-22(5-2-18)35(32,33)28-25-27-11-16-34-25;1-17(29-15-12-20-4-2-3-5-22(20)29)23(30)28-13-10-19(11-14-28)18-6-8-21(9-7-18)34(31,32)27-24-25-16-26-33-24;24-23(25,26)16-2-1-15-7-8-30(19(15)11-16)12-20(33)31-9-10-32(21(34)13-31)17-3-5-18(6-4-17)38(35,36)29-22-27-14-28-37-22;;;;;;;;/h2-4,6-7,9-14,20-21H,5,8,15-19H2,1H3,(H,33,34);1-6,9,11-12,16-17,19H,7-8,10,13-15H2,(H,27,28);2-9,12,15-17,19H,10-11,13-14H2,1H3,(H,25,26,27);1-8,11,14H,9-10,12-13H2,(H,27,28,29);2*1H2;6*1H/t21-;;17-;;;;;;;;;/m1.1........./s1.

What are the key properties of (2R)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)-1-[4-[4-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]sulfanylphenyl]piperazin-1-yl]propan-1-one;4-[1-[3-(5-chloroindol-1-yl)propanoyl]piperidin-4-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[1-[(2R)-2-indol-1-ylpropanoyl]piperidin-4-yl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide;molecular hydrogen;4-[2-oxo-4-[2-[6-(trifluoromethyl)indol-1-yl]acetyl]piperazin-1-yl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide;dihydrate?

(2R)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)-1-[4-[4-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]sulfanylphenyl]piperazin-1-yl]propan-1-one;4-[1-[3-(5-chloroindol-1-yl)propanoyl]piperidin-4-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[1-[(2R)-2-indol-1-ylpropanoyl]piperidin-4-yl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide;molecular hydrogen;4-[2-oxo-4-[2-[6-(trifluoromethyl)indol-1-yl]acetyl]piperazin-1-yl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide;dihydrate has a molecular weight of 2228.62 g/mol, XLogP of 19.09, 26 rotatable bonds, 4 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)-1-[4-[4-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]sulfanylphenyl]piperazin-1-yl]propan-1-one;4-[1-[3-(5-chloroindol-1-yl)propanoyl]piperidin-4-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[1-[(2R)-2-indol-1-ylpropanoyl]piperidin-4-yl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide;molecular hydrogen;4-[2-oxo-4-[2-[6-(trifluoromethyl)indol-1-yl]acetyl]piperazin-1-yl]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide;dihydrate is sourced from PubChem (CID 157247741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).