benzyl (4R)-4-[4-(4-methylphenyl)-3H-pyrrol-2-yl]-2-(oxan-4-yl)-1,3-thiazolidine-3-carboxylate;1-[(4R)-2-cyclohexyl-4-[4-(4-methylphenyl)-3H-pyrrol-2-yl]-1,3-thiazolidin-3-yl]-2-(dimethylamino)-2-phenylethanone;tris((2R)-2-(dimethylamino)-1-[(2S)-2-[5-(4-methylphenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone);(2R)-2-(dimethylamino)-1-[(3R)-3-[4-(6-methyl-3-pyridinyl)-3H-pyrrol-2-yl]-1-oxa-4-azaspiro[4.5]decan-4-yl]-2-phenylethanone

C157H185N21O9S2 — CID 162033485

About benzyl (4R)-4-[4-(4-methylphenyl)-3H-pyrrol-2-yl]-2-(oxan-4-yl)-1,3-thiazolidine-3-carboxylate;1-[(4R)-2-cyclohexyl-4-[4-(4-methylphenyl)-3H-pyrrol-2-yl]-1,3-thiazolidin-3-yl]-2-(dimethylamino)-2-phenylethanone;tris((2R)-2-(dimethylamino)-1-[(2S)-2-[5-(4-methylphenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone);(2R)-2-(dimethylamino)-1-[(3R)-3-[4-(6-methyl-3-pyridinyl)-3H-pyrrol-2-yl]-1-oxa-4-azaspiro[4.5]decan-4-yl]-2-phenylethanone

benzyl (4R)-4-[4-(4-methylphenyl)-3H-pyrrol-2-yl]-2-(oxan-4-yl)-1,3-thiazolidine-3-carboxylate;1-[(4R)-2-cyclohexyl-4-[4-(4-methylphenyl)-3H-pyrrol-2-yl]-1,3-thiazolidin-3-yl]-2-(dimethylamino)-2-phenylethanone;tris((2R)-2-(dimethylamino)-1-[(2S)-2-[5-(4-methylphenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone);(2R)-2-(dimethylamino)-1-[(3R)-3-[4-(6-methyl-3-pyridinyl)-3H-pyrrol-2-yl]-1-oxa-4-azaspiro[4.5]decan-4-yl]-2-phenylethanone (PubChem CID 162033485) has the molecular formula C157H185N21O9S2 and a molecular weight of 2574.48 g/mol. Its IUPAC name is benzyl (4R)-4-[4-(4-methylphenyl)-3H-pyrrol-2-yl]-2-(oxan-4-yl)-1,3-thiazolidine-3-carboxylate;1-[(4R)-2-cyclohexyl-4-[4-(4-methylphenyl)-3H-pyrrol-2-yl]-1,3-thiazolidin-3-yl]-2-(dimethylamino)-2-phenylethanone;tris((2R)-2-(dimethylamino)-1-[(2S)-2-[5-(4-methylphenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone);(2R)-2-(dimethylamino)-1-[(3R)-3-[4-(6-methyl-3-pyridinyl)-3H-pyrrol-2-yl]-1-oxa-4-azaspiro[4.5]decan-4-yl]-2-phenylethanone.

Molecular Properties

• Compound Name: benzyl (4R)-4-[4-(4-methylphenyl)-3H-pyrrol-2-yl]-2-(oxan-4-yl)-1,3-thiazolidine-3-carboxylate;1-[(4R)-2-cyclohexyl-4-[4-(4-methylphenyl)-3H-pyrrol-2-yl]-1,3-thiazolidin-3-yl]-2-(dimethylamino)-2-phenylethanone;tris((2R)-2-(dimethylamino)-1-[(2S)-2-[5-(4-methylphenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone);(2R)-2-(dimethylamino)-1-[(3R)-3-[4-(6-methyl-3-pyridinyl)-3H-pyrrol-2-yl]-1-oxa-4-azaspiro[4.5]decan-4-yl]-2-phenylethanone
• PubChem CID: 162033485
• Molecular Formula: C157H185N21O9S2
• Molecular Weight: 2574.48 g/mol
• Exact Mass: 2572.41
• IUPAC Name: benzyl (4R)-4-[4-(4-methylphenyl)-3H-pyrrol-2-yl]-2-(oxan-4-yl)-1,3-thiazolidine-3-carboxylate;1-[(4R)-2-cyclohexyl-4-[4-(4-methylphenyl)-3H-pyrrol-2-yl]-1,3-thiazolidin-3-yl]-2-(dimethylamino)-2-phenylethanone;tris((2R)-2-(dimethylamino)-1-[(2S)-2-[5-(4-methylphenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone);(2R)-2-(dimethylamino)-1-[(3R)-3-[4-(6-methyl-3-pyridinyl)-3H-pyrrol-2-yl]-1-oxa-4-azaspiro[4.5]decan-4-yl]-2-phenylethanone
• SMILES: Cc1ccc(-c2cnc([C@@H]3CCCN3C(=O)[C@@H](c3ccccc3)N(C)C)[nH]2)cc1.Cc1ccc(-c2cnc([C@@H]3CCCN3C(=O)[C@@H](c3ccccc3)N(C)C)[nH]2)cc1.Cc1ccc(-c2cnc([C@@H]3CCCN3C(=O)[C@@H](c3ccccc3)N(C)C)[nH]2)cc1.Cc1ccc(C2=CN=C([C@@H]3COC4(CCCCC4)N3C(=O)[C@@H](c3ccccc3)N(C)C)C2)cn1.Cc1ccc(C2=CN=C([C@@H]3CSC(C4CCCCC4)N3C(=O)C(c3ccccc3)N(C)C)C2)cc1.Cc1ccc(C2=CN=C([C@@H]3CSC(C4CCOCC4)N3C(=O)OCc3ccccc3)C2)cc1
• InChI: InChI=1S/C30H37N3OS.C28H34N4O2.C27H30N2O3S.3C24H28N4O/c1-21-14-16-22(17-15-21)25-18-26(31-19-25)27-20-35-30(24-12-8-5-9-13-24)33(27)29(34)28(32(2)3)23-10-6-4-7-11-23;1-20-12-13-22(17-29-20)23-16-24(30-18-23)25-19-34-28(14-8-5-9-15-28)32(25)27(33)26(31(2)3)21-10-6-4-7-11-21;1-19-7-9-21(10-8-19)23-15-24(28-16-23)25-18-33-26(22-11-13-31-14-12-22)29(25)27(30)32-17-20-5-3-2-4-6-20;3*1-17-11-13-18(14-12-17)20-16-25-23(26-20)21-10-7-15-28(21)24(29)22(27(2)3)19-8-5-4-6-9-19/h4,6-7,10-11,14-17,19,24,27-28,30H,5,8-9,12-13,18,20H2,1-3H3;4,6-7,10-13,17-18,25-26H,5,8-9,14-16,19H2,1-3H3;2-10,16,22,25-26H,11-15,17-18H2,1H3;3*4-6,8-9,11-14,16,21-22H,7,10,15H2,1-3H3,(H,25,26)/t27-,28?,30?;25-,26+;25-,26?;3*21-,22+/m000000/s1
• InChIKey: YWINUYDHJRADBL-VTQLTRLFSA-N
• XLogP: 29.84
• TPSA: 301.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 23
• Rotatable Bonds: 31
• Heavy Atoms: 189
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2574.48
LogP ≤ 5	29.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	23

Frequently Asked Questions

What is the IUPAC name of benzyl (4R)-4-[4-(4-methylphenyl)-3H-pyrrol-2-yl]-2-(oxan-4-yl)-1,3-thiazolidine-3-carboxylate;1-[(4R)-2-cyclohexyl-4-[4-(4-methylphenyl)-3H-pyrrol-2-yl]-1,3-thiazolidin-3-yl]-2-(dimethylamino)-2-phenylethanone;tris((2R)-2-(dimethylamino)-1-[(2S)-2-[5-(4-methylphenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone);(2R)-2-(dimethylamino)-1-[(3R)-3-[4-(6-methyl-3-pyridinyl)-3H-pyrrol-2-yl]-1-oxa-4-azaspiro[4.5]decan-4-yl]-2-phenylethanone?

The IUPAC name of benzyl (4R)-4-[4-(4-methylphenyl)-3H-pyrrol-2-yl]-2-(oxan-4-yl)-1,3-thiazolidine-3-carboxylate;1-[(4R)-2-cyclohexyl-4-[4-(4-methylphenyl)-3H-pyrrol-2-yl]-1,3-thiazolidin-3-yl]-2-(dimethylamino)-2-phenylethanone;tris((2R)-2-(dimethylamino)-1-[(2S)-2-[5-(4-methylphenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone);(2R)-2-(dimethylamino)-1-[(3R)-3-[4-(6-methyl-3-pyridinyl)-3H-pyrrol-2-yl]-1-oxa-4-azaspiro[4.5]decan-4-yl]-2-phenylethanone (CID 162033485) is benzyl (4R)-4-[4-(4-methylphenyl)-3H-pyrrol-2-yl]-2-(oxan-4-yl)-1,3-thiazolidine-3-carboxylate;1-[(4R)-2-cyclohexyl-4-[4-(4-methylphenyl)-3H-pyrrol-2-yl]-1,3-thiazolidin-3-yl]-2-(dimethylamino)-2-phenylethanone;tris((2R)-2-(dimethylamino)-1-[(2S)-2-[5-(4-methylphenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone);(2R)-2-(dimethylamino)-1-[(3R)-3-[4-(6-methyl-3-pyridinyl)-3H-pyrrol-2-yl]-1-oxa-4-azaspiro[4.5]decan-4-yl]-2-phenylethanone.

What is the SMILES notation for benzyl (4R)-4-[4-(4-methylphenyl)-3H-pyrrol-2-yl]-2-(oxan-4-yl)-1,3-thiazolidine-3-carboxylate;1-[(4R)-2-cyclohexyl-4-[4-(4-methylphenyl)-3H-pyrrol-2-yl]-1,3-thiazolidin-3-yl]-2-(dimethylamino)-2-phenylethanone;tris((2R)-2-(dimethylamino)-1-[(2S)-2-[5-(4-methylphenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone);(2R)-2-(dimethylamino)-1-[(3R)-3-[4-(6-methyl-3-pyridinyl)-3H-pyrrol-2-yl]-1-oxa-4-azaspiro[4.5]decan-4-yl]-2-phenylethanone?

The canonical SMILES for benzyl (4R)-4-[4-(4-methylphenyl)-3H-pyrrol-2-yl]-2-(oxan-4-yl)-1,3-thiazolidine-3-carboxylate;1-[(4R)-2-cyclohexyl-4-[4-(4-methylphenyl)-3H-pyrrol-2-yl]-1,3-thiazolidin-3-yl]-2-(dimethylamino)-2-phenylethanone;tris((2R)-2-(dimethylamino)-1-[(2S)-2-[5-(4-methylphenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone);(2R)-2-(dimethylamino)-1-[(3R)-3-[4-(6-methyl-3-pyridinyl)-3H-pyrrol-2-yl]-1-oxa-4-azaspiro[4.5]decan-4-yl]-2-phenylethanone is Cc1ccc(-c2cnc([C@@H]3CCCN3C(=O)[C@@H](c3ccccc3)N(C)C)[nH]2)cc1.Cc1ccc(-c2cnc([C@@H]3CCCN3C(=O)[C@@H](c3ccccc3)N(C)C)[nH]2)cc1.Cc1ccc(-c2cnc([C@@H]3CCCN3C(=O)[C@@H](c3ccccc3)N(C)C)[nH]2)cc1.Cc1ccc(C2=CN=C([C@@H]3COC4(CCCCC4)N3C(=O)[C@@H](c3ccccc3)N(C)C)C2)cn1.Cc1ccc(C2=CN=C([C@@H]3CSC(C4CCCCC4)N3C(=O)C(c3ccccc3)N(C)C)C2)cc1.Cc1ccc(C2=CN=C([C@@H]3CSC(C4CCOCC4)N3C(=O)OCc3ccccc3)C2)cc1.

What is the InChIKey of benzyl (4R)-4-[4-(4-methylphenyl)-3H-pyrrol-2-yl]-2-(oxan-4-yl)-1,3-thiazolidine-3-carboxylate;1-[(4R)-2-cyclohexyl-4-[4-(4-methylphenyl)-3H-pyrrol-2-yl]-1,3-thiazolidin-3-yl]-2-(dimethylamino)-2-phenylethanone;tris((2R)-2-(dimethylamino)-1-[(2S)-2-[5-(4-methylphenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone);(2R)-2-(dimethylamino)-1-[(3R)-3-[4-(6-methyl-3-pyridinyl)-3H-pyrrol-2-yl]-1-oxa-4-azaspiro[4.5]decan-4-yl]-2-phenylethanone?

The InChIKey is YWINUYDHJRADBL-VTQLTRLFSA-N. The full InChI is InChI=1S/C30H37N3OS.C28H34N4O2.C27H30N2O3S.3C24H28N4O/c1-21-14-16-22(17-15-21)25-18-26(31-19-25)27-20-35-30(24-12-8-5-9-13-24)33(27)29(34)28(32(2)3)23-10-6-4-7-11-23;1-20-12-13-22(17-29-20)23-16-24(30-18-23)25-19-34-28(14-8-5-9-15-28)32(25)27(33)26(31(2)3)21-10-6-4-7-11-21;1-19-7-9-21(10-8-19)23-15-24(28-16-23)25-18-33-26(22-11-13-31-14-12-22)29(25)27(30)32-17-20-5-3-2-4-6-20;3*1-17-11-13-18(14-12-17)20-16-25-23(26-20)21-10-7-15-28(21)24(29)22(27(2)3)19-8-5-4-6-9-19/h4,6-7,10-11,14-17,19,24,27-28,30H,5,8-9,12-13,18,20H2,1-3H3;4,6-7,10-13,17-18,25-26H,5,8-9,14-16,19H2,1-3H3;2-10,16,22,25-26H,11-15,17-18H2,1H3;3*4-6,8-9,11-14,16,21-22H,7,10,15H2,1-3H3,(H,25,26)/t27-,28?,30?;25-,26+;25-,26?;3*21-,22+/m000000/s1.

What are the key properties of benzyl (4R)-4-[4-(4-methylphenyl)-3H-pyrrol-2-yl]-2-(oxan-4-yl)-1,3-thiazolidine-3-carboxylate;1-[(4R)-2-cyclohexyl-4-[4-(4-methylphenyl)-3H-pyrrol-2-yl]-1,3-thiazolidin-3-yl]-2-(dimethylamino)-2-phenylethanone;tris((2R)-2-(dimethylamino)-1-[(2S)-2-[5-(4-methylphenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone);(2R)-2-(dimethylamino)-1-[(3R)-3-[4-(6-methyl-3-pyridinyl)-3H-pyrrol-2-yl]-1-oxa-4-azaspiro[4.5]decan-4-yl]-2-phenylethanone?

benzyl (4R)-4-[4-(4-methylphenyl)-3H-pyrrol-2-yl]-2-(oxan-4-yl)-1,3-thiazolidine-3-carboxylate;1-[(4R)-2-cyclohexyl-4-[4-(4-methylphenyl)-3H-pyrrol-2-yl]-1,3-thiazolidin-3-yl]-2-(dimethylamino)-2-phenylethanone;tris((2R)-2-(dimethylamino)-1-[(2S)-2-[5-(4-methylphenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone);(2R)-2-(dimethylamino)-1-[(3R)-3-[4-(6-methyl-3-pyridinyl)-3H-pyrrol-2-yl]-1-oxa-4-azaspiro[4.5]decan-4-yl]-2-phenylethanone has a molecular weight of 2574.48 g/mol, XLogP of 29.84, 31 rotatable bonds, 3 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (4R)-4-[4-(4-methylphenyl)-3H-pyrrol-2-yl]-2-(oxan-4-yl)-1,3-thiazolidine-3-carboxylate;1-[(4R)-2-cyclohexyl-4-[4-(4-methylphenyl)-3H-pyrrol-2-yl]-1,3-thiazolidin-3-yl]-2-(dimethylamino)-2-phenylethanone;tris((2R)-2-(dimethylamino)-1-[(2S)-2-[5-(4-methylphenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone);(2R)-2-(dimethylamino)-1-[(3R)-3-[4-(6-methyl-3-pyridinyl)-3H-pyrrol-2-yl]-1-oxa-4-azaspiro[4.5]decan-4-yl]-2-phenylethanone is sourced from PubChem (CID 162033485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).