tert-butyl N-[[1-[(3S)-2-oxo-1-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]pyrrolidin-3-yl]piperidin-4-yl]methyl]carbamate;4-[(3S)-3-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)-2-oxopyrrolidin-1-yl]-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide;4-[(3R)-3-(2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen

C66H85ClF3N15O11S6 — CID 159525742

About tert-butyl N-[[1-[(3S)-2-oxo-1-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]pyrrolidin-3-yl]piperidin-4-yl]methyl]carbamate;4-[(3S)-3-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)-2-oxopyrrolidin-1-yl]-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide;4-[(3R)-3-(2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen

tert-butyl N-[[1-[(3S)-2-oxo-1-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]pyrrolidin-3-yl]piperidin-4-yl]methyl]carbamate;4-[(3S)-3-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)-2-oxopyrrolidin-1-yl]-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide;4-[(3R)-3-(2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen (PubChem CID 159525742) has the molecular formula C66H85ClF3N15O11S6 and a molecular weight of 1549.35 g/mol. Its IUPAC name is tert-butyl N-[[1-[(3S)-2-oxo-1-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]pyrrolidin-3-yl]piperidin-4-yl]methyl]carbamate;4-[(3S)-3-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)-2-oxopyrrolidin-1-yl]-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide;4-[(3R)-3-(2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen.

Molecular Properties

• Compound Name: tert-butyl N-[[1-[(3S)-2-oxo-1-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]pyrrolidin-3-yl]piperidin-4-yl]methyl]carbamate;4-[(3S)-3-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)-2-oxopyrrolidin-1-yl]-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide;4-[(3R)-3-(2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen
• PubChem CID: 159525742
• Molecular Formula: C66H85ClF3N15O11S6
• Molecular Weight: 1549.35 g/mol
• Exact Mass: 1547.45
• IUPAC Name: tert-butyl N-[[1-[(3S)-2-oxo-1-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]pyrrolidin-3-yl]piperidin-4-yl]methyl]carbamate;4-[(3S)-3-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)-2-oxopyrrolidin-1-yl]-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide;4-[(3R)-3-(2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen
• SMILES: CC(C)(C)OC(=O)NCC1CCN([C@H]2CCN(c3ccc(S(=O)(=O)Nc4nccs4)cc3)C2=O)CC1.O=C1[C@@H](N2CCCc3cc(Cl)ccc32)CCN1c1ccc(S(=O)(=O)Nc2nnc(C(F)(F)F)s2)cc1.O=C1[C@H](N2CCc3cccnc32)CCN1c1ccc(S(=O)(=O)Nc2nccs2)cc1.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H]
• InChI: InChI=1S/C24H33N5O5S2.C22H19ClF3N5O3S2.C20H19N5O3S2.7H2/c1-24(2,3)34-23(31)26-16-17-8-12-28(13-9-17)20-10-14-29(21(20)30)18-4-6-19(7-5-18)36(32,33)27-22-25-11-15-35-22;23-14-3-8-17-13(12-14)2-1-10-31(17)18-9-11-30(19(18)32)15-4-6-16(7-5-15)36(33,34)29-21-28-27-20(35-21)22(24,25)26;26-19-17(25-11-7-14-2-1-9-21-18(14)25)8-12-24(19)15-3-5-16(6-4-15)30(27,28)23-20-22-10-13-29-20;;;;;;;/h4-7,11,15,17,20H,8-10,12-14,16H2,1-3H3,(H,25,27)(H,26,31);3-8,12,18H,1-2,9-11H2,(H,28,29);1-6,9-10,13,17H,7-8,11-12H2,(H,22,23);7*1H/t20-;18-;17-;;;;;;;/m001......./s1
• InChIKey: MCIZWIZJWOKBRN-XISCNVHBSA-N
• XLogP: 12.08
• TPSA: 311.94 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 22
• Rotatable Bonds: 17
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1549.35
LogP ≤ 5	12.08
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	22

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[1-[(3S)-2-oxo-1-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]pyrrolidin-3-yl]piperidin-4-yl]methyl]carbamate;4-[(3S)-3-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)-2-oxopyrrolidin-1-yl]-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide;4-[(3R)-3-(2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen?

The IUPAC name of tert-butyl N-[[1-[(3S)-2-oxo-1-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]pyrrolidin-3-yl]piperidin-4-yl]methyl]carbamate;4-[(3S)-3-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)-2-oxopyrrolidin-1-yl]-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide;4-[(3R)-3-(2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen (CID 159525742) is tert-butyl N-[[1-[(3S)-2-oxo-1-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]pyrrolidin-3-yl]piperidin-4-yl]methyl]carbamate;4-[(3S)-3-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)-2-oxopyrrolidin-1-yl]-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide;4-[(3R)-3-(2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen.

What is the SMILES notation for tert-butyl N-[[1-[(3S)-2-oxo-1-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]pyrrolidin-3-yl]piperidin-4-yl]methyl]carbamate;4-[(3S)-3-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)-2-oxopyrrolidin-1-yl]-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide;4-[(3R)-3-(2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen?

The canonical SMILES for tert-butyl N-[[1-[(3S)-2-oxo-1-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]pyrrolidin-3-yl]piperidin-4-yl]methyl]carbamate;4-[(3S)-3-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)-2-oxopyrrolidin-1-yl]-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide;4-[(3R)-3-(2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen is CC(C)(C)OC(=O)NCC1CCN([C@H]2CCN(c3ccc(S(=O)(=O)Nc4nccs4)cc3)C2=O)CC1.O=C1[C@@H](N2CCCc3cc(Cl)ccc32)CCN1c1ccc(S(=O)(=O)Nc2nnc(C(F)(F)F)s2)cc1.O=C1[C@H](N2CCc3cccnc32)CCN1c1ccc(S(=O)(=O)Nc2nccs2)cc1.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].

What is the InChIKey of tert-butyl N-[[1-[(3S)-2-oxo-1-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]pyrrolidin-3-yl]piperidin-4-yl]methyl]carbamate;4-[(3S)-3-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)-2-oxopyrrolidin-1-yl]-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide;4-[(3R)-3-(2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen?

The InChIKey is MCIZWIZJWOKBRN-XISCNVHBSA-N. The full InChI is InChI=1S/C24H33N5O5S2.C22H19ClF3N5O3S2.C20H19N5O3S2.7H2/c1-24(2,3)34-23(31)26-16-17-8-12-28(13-9-17)20-10-14-29(21(20)30)18-4-6-19(7-5-18)36(32,33)27-22-25-11-15-35-22;23-14-3-8-17-13(12-14)2-1-10-31(17)18-9-11-30(19(18)32)15-4-6-16(7-5-15)36(33,34)29-21-28-27-20(35-21)22(24,25)26;26-19-17(25-11-7-14-2-1-9-21-18(14)25)8-12-24(19)15-3-5-16(6-4-15)30(27,28)23-20-22-10-13-29-20;;;;;;;/h4-7,11,15,17,20H,8-10,12-14,16H2,1-3H3,(H,25,27)(H,26,31);3-8,12,18H,1-2,9-11H2,(H,28,29);1-6,9-10,13,17H,7-8,11-12H2,(H,22,23);7*1H/t20-;18-;17-;;;;;;;/m001......./s1.

What are the key properties of tert-butyl N-[[1-[(3S)-2-oxo-1-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]pyrrolidin-3-yl]piperidin-4-yl]methyl]carbamate;4-[(3S)-3-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)-2-oxopyrrolidin-1-yl]-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide;4-[(3R)-3-(2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen?

tert-butyl N-[[1-[(3S)-2-oxo-1-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]pyrrolidin-3-yl]piperidin-4-yl]methyl]carbamate;4-[(3S)-3-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)-2-oxopyrrolidin-1-yl]-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide;4-[(3R)-3-(2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen has a molecular weight of 1549.35 g/mol, XLogP of 12.08, 17 rotatable bonds, 4 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[1-[(3S)-2-oxo-1-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]pyrrolidin-3-yl]piperidin-4-yl]methyl]carbamate;4-[(3S)-3-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)-2-oxopyrrolidin-1-yl]-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide;4-[(3R)-3-(2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen is sourced from PubChem (CID 159525742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).