N-(5-chloro-2-pyridinyl)-5-[2-(dimethylamino)-2-oxoethyl]sulfanyl-2-[[4-(piperidine-1-carboximidoyl)benzoyl]amino]benzamide;N-(5-chloro-2-pyridinyl)-5-[2-(dimethylamino)-2-oxoethyl]sulfanyl-2-[[4-(pyrrolidine-1-carboximidoyl)benzoyl]amino]benzamide;N-(5-chloro-2-pyridinyl)-5-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]sulfanyl-2-[[4-(1-methyl-4,5-dihydroimidazol-2-yl)benzoyl]amino]benzamide;N-(5-chloro-2-pyridinyl)-2-[[4-(1-methyl-4,5-dihydroimidazol-2-yl)benzoyl]amino]-5-(2-morpholin-4-yl-2-oxoethyl)sulfanylbenzamide;N-(5-chloro-2-pyridinyl)-2-[[4-(1-methyl-4,5-dihydroimidazol-2-yl)benzoyl]amino]-5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide;N-(5-chloro-2-pyridinyl)-2-[[4-(1-methyl-4,5-dihydroimidazol-2-yl)benzoyl]amino]-5-(2-oxo-2-thiomorpholin-4-ylethyl)sulfanylbenzamide
C173H176Cl6N36O21S8 — CID 158086024
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACN-(5-chloro-2-pyridinyl)-5-[2-(dimethylamino)-2-oxoethyl]sulfanyl-2-[[4-(piperidine-1-carboximidoyl)benzoyl]amino]benzamide;N-(5-chloro-2-pyridinyl)-5-[2-(dimethylamino)-2-oxoethyl]sulfanyl-2-[[4-(pyrrolidine-1-carboximidoyl)benzoyl]amino]benzamide;N-(5-chloro-2-pyridinyl)-5-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]sulfanyl-2-[[4-(1-methyl-4,5-dihydroimidazol-2-yl)benzoyl]amino]benzamide;N-(5-chloro-2-pyridinyl)-2-[[4-(1-methyl-4,5-dihydroimidazol-2-yl)benzoyl]amino]-5-(2-morpholin-4-yl-2-oxoethyl)sulfanylbenzamide;N-(5-chloro-2-pyridinyl)-2-[[4-(1-methyl-4,5-dihydroimidazol-2-yl)benzoyl]amino]-5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide;N-(5-chloro-2-pyridinyl)-2-[[4-(1-methyl-4,5-dihydroimidazol-2-yl)benzoyl]amino]-5-(2-oxo-2-thiomorpholin-4-ylethyl)sulfanylbenzamide
SMILESCN1CCN=C1c1ccc(C(=O)Nc2ccc(SCC(=O)N3CCCC3)cc2C(=O)Nc2ccc(Cl)cn2)cc1.CN1CCN=C1c1ccc(C(=O)Nc2ccc(SCC(=O)N3CCOCC3)cc2C(=O)Nc2ccc(Cl)cn2)cc1.CN1CCN=C1c1ccc(C(=O)Nc2ccc(SCC(=O)N3CCS(=O)(=O)CC3)cc2C(=O)Nc2ccc(Cl)cn2)cc1.CN1CCN=C1c1ccc(C(=O)Nc2ccc(SCC(=O)N3CCSCC3)cc2C(=O)Nc2ccc(Cl)cn2)cc1.[H]/N=C(/c1ccc(C(=O)Nc2ccc(SCC(=O)N(C)C)cc2C(=O)Nc2ccc(Cl)cn2)cc1)N1CCCC1.[H]/N=C(/c1ccc(C(=O)Nc2ccc(SCC(=O)N(C)C)cc2C(=O)Nc2ccc(Cl)cn2)cc1)N1CCCCC1
InChIInChI=1S/C29H29ClN6O5S2.C29H29ClN6O4S.C29H29ClN6O3S2.C29H29ClN6O3S.C29H31ClN6O3S.C28H29ClN6O3S/c1-35-11-10-31-27(35)19-2-4-20(5-3-19)28(38)33-24-8-7-22(42-18-26(37)36-12-14-43(40,41)15-13-36)16-23(24)29(39)34-25-9-6-21(30)17-32-25;2*1-35-11-10-31-27(35)19-2-4-20(5-3-19)28(38)33-24-8-7-22(41-18-26(37)36-12-14-40-15-13-36)16-23(24)29(39)34-25-9-6-21(30)17-32-25;1-35-15-12-31-27(35)19-4-6-20(7-5-19)28(38)33-24-10-9-22(40-18-26(37)36-13-2-3-14-36)16-23(24)29(39)34-25-11-8-21(30)17-32-25;1-35(2)26(37)18-40-22-11-12-24(23(16-22)29(39)34-25-13-10-21(30)17-32-25)33-28(38)20-8-6-19(7-9-20)27(31)36-14-4-3-5-15-36;1-34(2)25(36)17-39-21-10-11-23(22(15-21)28(38)33-24-12-9-20(29)16-31-24)32-27(37)19-7-5-18(6-8-19)26(30)35-13-3-4-14-35/h2-9,16-17H,10-15,18H2,1H3,(H,33,38)(H,32,34,39);2*2-9,16-17H,10-15,18H2,1H3,(H,33,38)(H,32,34,39);4-11,16-17H,2-3,12-15,18H2,1H3,(H,33,38)(H,32,34,39);6-13,16-17,31H,3-5,14-15,18H2,1-2H3,(H,33,38)(H,32,34,39);5-12,15-16,30H,3-4,13-14,17H2,1-2H3,(H,32,37)(H,31,33,38)/b;;;;31-27-;30-26-
InChIKeyFNNGPQGWMWHMFG-VBGGMSFMSA-N
MW3564.80 g/mol
LogP26.48
Rot. Bonds48
About N-(5-chloro-2-pyridinyl)-5-[2-(dimethylamino)-2-oxoethyl]sulfanyl-2-[[4-(piperidine-1-carboximidoyl)benzoyl]amino]benzamide;N-(5-chloro-2-pyridinyl)-5-[2-(dimethylamino)-2-oxoethyl]sulfanyl-2-[[4-(pyrrolidine-1-carboximidoyl)benzoyl]amino]benzamide;N-(5-chloro-2-pyridinyl)-5-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]sulfanyl-2-[[4-(1-methyl-4,5-dihydroimidazol-2-yl)benzoyl]amino]benzamide;N-(5-chloro-2-pyridinyl)-2-[[4-(1-methyl-4,5-dihydroimidazol-2-yl)benzoyl]amino]-5-(2-morpholin-4-yl-2-oxoethyl)sulfanylbenzamide;N-(5-chloro-2-pyridinyl)-2-[[4-(1-methyl-4,5-dihydroimidazol-2-yl)benzoyl]amino]-5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide;N-(5-chloro-2-pyridinyl)-2-[[4-(1-methyl-4,5-dihydroimidazol-2-yl)benzoyl]amino]-5-(2-oxo-2-thiomorpholin-4-ylethyl)sulfanylbenzamide
N-(5-chloro-2-pyridinyl)-5-[2-(dimethylamino)-2-oxoethyl]sulfanyl-2-[[4-(piperidine-1-carboximidoyl)benzoyl]amino]benzamide;N-(5-chloro-2-pyridinyl)-5-[2-(dimethylamino)-2-oxoethyl]sulfanyl-2-[[4-(pyrrolidine-1-carboximidoyl)benzoyl]amino]benzamide;N-(5-chloro-2-pyridinyl)-5-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]sulfanyl-2-[[4-(1-methyl-4,5-dihydroimidazol-2-yl)benzoyl]amino]benzamide;N-(5-chloro-2-pyridinyl)-2-[[4-(1-methyl-4,5-dihydroimidazol-2-yl)benzoyl]amino]-5-(2-morpholin-4-yl-2-oxoethyl)sulfanylbenzamide;N-(5-chloro-2-pyridinyl)-2-[[4-(1-methyl-4,5-dihydroimidazol-2-yl)benzoyl]amino]-5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide;N-(5-chloro-2-pyridinyl)-2-[[4-(1-methyl-4,5-dihydroimidazol-2-yl)benzoyl]amino]-5-(2-oxo-2-thiomorpholin-4-ylethyl)sulfanylbenzamide (PubChem CID 158086024) has the molecular formula C173H176Cl6N36O21S8 and a molecular weight of 3564.80 g/mol. Its IUPAC name is N-(5-chloro-2-pyridinyl)-5-[2-(dimethylamino)-2-oxoethyl]sulfanyl-2-[[4-(piperidine-1-carboximidoyl)benzoyl]amino]benzamide;N-(5-chloro-2-pyridinyl)-5-[2-(dimethylamino)-2-oxoethyl]sulfanyl-2-[[4-(pyrrolidine-1-carboximidoyl)benzoyl]amino]benzamide;N-(5-chloro-2-pyridinyl)-5-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]sulfanyl-2-[[4-(1-methyl-4,5-dihydroimidazol-2-yl)benzoyl]amino]benzamide;N-(5-chloro-2-pyridinyl)-2-[[4-(1-methyl-4,5-dihydroimidazol-2-yl)benzoyl]amino]-5-(2-morpholin-4-yl-2-oxoethyl)sulfanylbenzamide;N-(5-chloro-2-pyridinyl)-2-[[4-(1-methyl-4,5-dihydroimidazol-2-yl)benzoyl]amino]-5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide;N-(5-chloro-2-pyridinyl)-2-[[4-(1-methyl-4,5-dihydroimidazol-2-yl)benzoyl]amino]-5-(2-oxo-2-thiomorpholin-4-ylethyl)sulfanylbenzamide.
Molecular Properties
| Compound Name | N-(5-chloro-2-pyridinyl)-5-[2-(dimethylamino)-2-oxoethyl]sulfanyl-2-[[4-(piperidine-1-carboximidoyl)benzoyl]amino]benzamide;N-(5-chloro-2-pyridinyl)-5-[2-(dimethylamino)-2-oxoethyl]sulfanyl-2-[[4-(pyrrolidine-1-carboximidoyl)benzoyl]amino]benzamide;N-(5-chloro-2-pyridinyl)-5-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]sulfanyl-2-[[4-(1-methyl-4,5-dihydroimidazol-2-yl)benzoyl]amino]benzamide;N-(5-chloro-2-pyridinyl)-2-[[4-(1-methyl-4,5-dihydroimidazol-2-yl)benzoyl]amino]-5-(2-morpholin-4-yl-2-oxoethyl)sulfanylbenzamide;N-(5-chloro-2-pyridinyl)-2-[[4-(1-methyl-4,5-dihydroimidazol-2-yl)benzoyl]amino]-5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide;N-(5-chloro-2-pyridinyl)-2-[[4-(1-methyl-4,5-dihydroimidazol-2-yl)benzoyl]amino]-5-(2-oxo-2-thiomorpholin-4-ylethyl)sulfanylbenzamide |
|---|---|
| PubChem CID | 158086024 |
| Molecular Formula | C173H176Cl6N36O21S8 |
| Molecular Weight | 3564.80 g/mol |
| Exact Mass | 3558.97 |
| IUPAC Name | N-(5-chloro-2-pyridinyl)-5-[2-(dimethylamino)-2-oxoethyl]sulfanyl-2-[[4-(piperidine-1-carboximidoyl)benzoyl]amino]benzamide;N-(5-chloro-2-pyridinyl)-5-[2-(dimethylamino)-2-oxoethyl]sulfanyl-2-[[4-(pyrrolidine-1-carboximidoyl)benzoyl]amino]benzamide;N-(5-chloro-2-pyridinyl)-5-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]sulfanyl-2-[[4-(1-methyl-4,5-dihydroimidazol-2-yl)benzoyl]amino]benzamide;N-(5-chloro-2-pyridinyl)-2-[[4-(1-methyl-4,5-dihydroimidazol-2-yl)benzoyl]amino]-5-(2-morpholin-4-yl-2-oxoethyl)sulfanylbenzamide;N-(5-chloro-2-pyridinyl)-2-[[4-(1-methyl-4,5-dihydroimidazol-2-yl)benzoyl]amino]-5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide;N-(5-chloro-2-pyridinyl)-2-[[4-(1-methyl-4,5-dihydroimidazol-2-yl)benzoyl]amino]-5-(2-oxo-2-thiomorpholin-4-ylethyl)sulfanylbenzamide |
| SMILES | CN1CCN=C1c1ccc(C(=O)Nc2ccc(SCC(=O)N3CCCC3)cc2C(=O)Nc2ccc(Cl)cn2)cc1.CN1CCN=C1c1ccc(C(=O)Nc2ccc(SCC(=O)N3CCOCC3)cc2C(=O)Nc2ccc(Cl)cn2)cc1.CN1CCN=C1c1ccc(C(=O)Nc2ccc(SCC(=O)N3CCS(=O)(=O)CC3)cc2C(=O)Nc2ccc(Cl)cn2)cc1.CN1CCN=C1c1ccc(C(=O)Nc2ccc(SCC(=O)N3CCSCC3)cc2C(=O)Nc2ccc(Cl)cn2)cc1.[H]/N=C(/c1ccc(C(=O)Nc2ccc(SCC(=O)N(C)C)cc2C(=O)Nc2ccc(Cl)cn2)cc1)N1CCCC1.[H]/N=C(/c1ccc(C(=O)Nc2ccc(SCC(=O)N(C)C)cc2C(=O)Nc2ccc(Cl)cn2)cc1)N1CCCCC1 |
| InChI | InChI=1S/C29H29ClN6O5S2.C29H29ClN6O4S.C29H29ClN6O3S2.C29H29ClN6O3S.C29H31ClN6O3S.C28H29ClN6O3S/c1-35-11-10-31-27(35)19-2-4-20(5-3-19)28(38)33-24-8-7-22(42-18-26(37)36-12-14-43(40,41)15-13-36)16-23(24)29(39)34-25-9-6-21(30)17-32-25;2*1-35-11-10-31-27(35)19-2-4-20(5-3-19)28(38)33-24-8-7-22(41-18-26(37)36-12-14-40-15-13-36)16-23(24)29(39)34-25-9-6-21(30)17-32-25;1-35-15-12-31-27(35)19-4-6-20(7-5-19)28(38)33-24-10-9-22(40-18-26(37)36-13-2-3-14-36)16-23(24)29(39)34-25-11-8-21(30)17-32-25;1-35(2)26(37)18-40-22-11-12-24(23(16-22)29(39)34-25-13-10-21(30)17-32-25)33-28(38)20-8-6-19(7-9-20)27(31)36-14-4-3-5-15-36;1-34(2)25(36)17-39-21-10-11-23(22(15-21)28(38)33-24-12-9-20(29)16-31-24)32-27(37)19-7-5-18(6-8-19)26(30)35-13-3-4-14-35/h2-9,16-17H,10-15,18H2,1H3,(H,33,38)(H,32,34,39);2*2-9,16-17H,10-15,18H2,1H3,(H,33,38)(H,32,34,39);4-11,16-17H,2-3,12-15,18H2,1H3,(H,33,38)(H,32,34,39);6-13,16-17,31H,3-5,14-15,18H2,1-2H3,(H,33,38)(H,32,34,39);5-12,15-16,30H,3-4,13-14,17H2,1-2H3,(H,32,37)(H,31,33,38)/b;;;;31-27-;30-26- |
| InChIKey | FNNGPQGWMWHMFG-VBGGMSFMSA-N |
| XLogP | 26.48 |
| TPSA | 708.35 Ų |
| H-Bond Donors | 14 |
| H-Bond Acceptors | 44 |
| Rotatable Bonds | 48 |
| Heavy Atoms | 244 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3564.80 |
| LogP ≤ 5 | 26.48 |
| H-Bond Donors ≤ 5 | 14 |
| H-Bond Acceptors ≤ 10 | 44 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of N-(5-chloro-2-pyridinyl)-5-[2-(dimethylamino)-2-oxoethyl]sulfanyl-2-[[4-(piperidine-1-carboximidoyl)benzoyl]amino]benzamide;N-(5-chloro-2-pyridinyl)-5-[2-(dimethylamino)-2-oxoethyl]sulfanyl-2-[[4-(pyrrolidine-1-carboximidoyl)benzoyl]amino]benzamide;N-(5-chloro-2-pyridinyl)-5-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]sulfanyl-2-[[4-(1-methyl-4,5-dihydroimidazol-2-yl)benzoyl]amino]benzamide;N-(5-chloro-2-pyridinyl)-2-[[4-(1-methyl-4,5-dihydroimidazol-2-yl)benzoyl]amino]-5-(2-morpholin-4-yl-2-oxoethyl)sulfanylbenzamide;N-(5-chloro-2-pyridinyl)-2-[[4-(1-methyl-4,5-dihydroimidazol-2-yl)benzoyl]amino]-5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide;N-(5-chloro-2-pyridinyl)-2-[[4-(1-methyl-4,5-dihydroimidazol-2-yl)benzoyl]amino]-5-(2-oxo-2-thiomorpholin-4-ylethyl)sulfanylbenzamide?
The IUPAC name of N-(5-chloro-2-pyridinyl)-5-[2-(dimethylamino)-2-oxoethyl]sulfanyl-2-[[4-(piperidine-1-carboximidoyl)benzoyl]amino]benzamide;N-(5-chloro-2-pyridinyl)-5-[2-(dimethylamino)-2-oxoethyl]sulfanyl-2-[[4-(pyrrolidine-1-carboximidoyl)benzoyl]amino]benzamide;N-(5-chloro-2-pyridinyl)-5-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]sulfanyl-2-[[4-(1-methyl-4,5-dihydroimidazol-2-yl)benzoyl]amino]benzamide;N-(5-chloro-2-pyridinyl)-2-[[4-(1-methyl-4,5-dihydroimidazol-2-yl)benzoyl]amino]-5-(2-morpholin-4-yl-2-oxoethyl)sulfanylbenzamide;N-(5-chloro-2-pyridinyl)-2-[[4-(1-methyl-4,5-dihydroimidazol-2-yl)benzoyl]amino]-5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide;N-(5-chloro-2-pyridinyl)-2-[[4-(1-methyl-4,5-dihydroimidazol-2-yl)benzoyl]amino]-5-(2-oxo-2-thiomorpholin-4-ylethyl)sulfanylbenzamide (CID 158086024) is N-(5-chloro-2-pyridinyl)-5-[2-(dimethylamino)-2-oxoethyl]sulfanyl-2-[[4-(piperidine-1-carboximidoyl)benzoyl]amino]benzamide;N-(5-chloro-2-pyridinyl)-5-[2-(dimethylamino)-2-oxoethyl]sulfanyl-2-[[4-(pyrrolidine-1-carboximidoyl)benzoyl]amino]benzamide;N-(5-chloro-2-pyridinyl)-5-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]sulfanyl-2-[[4-(1-methyl-4,5-dihydroimidazol-2-yl)benzoyl]amino]benzamide;N-(5-chloro-2-pyridinyl)-2-[[4-(1-methyl-4,5-dihydroimidazol-2-yl)benzoyl]amino]-5-(2-morpholin-4-yl-2-oxoethyl)sulfanylbenzamide;N-(5-chloro-2-pyridinyl)-2-[[4-(1-methyl-4,5-dihydroimidazol-2-yl)benzoyl]amino]-5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide;N-(5-chloro-2-pyridinyl)-2-[[4-(1-methyl-4,5-dihydroimidazol-2-yl)benzoyl]amino]-5-(2-oxo-2-thiomorpholin-4-ylethyl)sulfanylbenzamide.
What is the SMILES notation for N-(5-chloro-2-pyridinyl)-5-[2-(dimethylamino)-2-oxoethyl]sulfanyl-2-[[4-(piperidine-1-carboximidoyl)benzoyl]amino]benzamide;N-(5-chloro-2-pyridinyl)-5-[2-(dimethylamino)-2-oxoethyl]sulfanyl-2-[[4-(pyrrolidine-1-carboximidoyl)benzoyl]amino]benzamide;N-(5-chloro-2-pyridinyl)-5-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]sulfanyl-2-[[4-(1-methyl-4,5-dihydroimidazol-2-yl)benzoyl]amino]benzamide;N-(5-chloro-2-pyridinyl)-2-[[4-(1-methyl-4,5-dihydroimidazol-2-yl)benzoyl]amino]-5-(2-morpholin-4-yl-2-oxoethyl)sulfanylbenzamide;N-(5-chloro-2-pyridinyl)-2-[[4-(1-methyl-4,5-dihydroimidazol-2-yl)benzoyl]amino]-5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide;N-(5-chloro-2-pyridinyl)-2-[[4-(1-methyl-4,5-dihydroimidazol-2-yl)benzoyl]amino]-5-(2-oxo-2-thiomorpholin-4-ylethyl)sulfanylbenzamide?
The canonical SMILES for N-(5-chloro-2-pyridinyl)-5-[2-(dimethylamino)-2-oxoethyl]sulfanyl-2-[[4-(piperidine-1-carboximidoyl)benzoyl]amino]benzamide;N-(5-chloro-2-pyridinyl)-5-[2-(dimethylamino)-2-oxoethyl]sulfanyl-2-[[4-(pyrrolidine-1-carboximidoyl)benzoyl]amino]benzamide;N-(5-chloro-2-pyridinyl)-5-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]sulfanyl-2-[[4-(1-methyl-4,5-dihydroimidazol-2-yl)benzoyl]amino]benzamide;N-(5-chloro-2-pyridinyl)-2-[[4-(1-methyl-4,5-dihydroimidazol-2-yl)benzoyl]amino]-5-(2-morpholin-4-yl-2-oxoethyl)sulfanylbenzamide;N-(5-chloro-2-pyridinyl)-2-[[4-(1-methyl-4,5-dihydroimidazol-2-yl)benzoyl]amino]-5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide;N-(5-chloro-2-pyridinyl)-2-[[4-(1-methyl-4,5-dihydroimidazol-2-yl)benzoyl]amino]-5-(2-oxo-2-thiomorpholin-4-ylethyl)sulfanylbenzamide is CN1CCN=C1c1ccc(C(=O)Nc2ccc(SCC(=O)N3CCCC3)cc2C(=O)Nc2ccc(Cl)cn2)cc1.CN1CCN=C1c1ccc(C(=O)Nc2ccc(SCC(=O)N3CCOCC3)cc2C(=O)Nc2ccc(Cl)cn2)cc1.CN1CCN=C1c1ccc(C(=O)Nc2ccc(SCC(=O)N3CCS(=O)(=O)CC3)cc2C(=O)Nc2ccc(Cl)cn2)cc1.CN1CCN=C1c1ccc(C(=O)Nc2ccc(SCC(=O)N3CCSCC3)cc2C(=O)Nc2ccc(Cl)cn2)cc1.[H]/N=C(/c1ccc(C(=O)Nc2ccc(SCC(=O)N(C)C)cc2C(=O)Nc2ccc(Cl)cn2)cc1)N1CCCC1.[H]/N=C(/c1ccc(C(=O)Nc2ccc(SCC(=O)N(C)C)cc2C(=O)Nc2ccc(Cl)cn2)cc1)N1CCCCC1.
What is the InChIKey of N-(5-chloro-2-pyridinyl)-5-[2-(dimethylamino)-2-oxoethyl]sulfanyl-2-[[4-(piperidine-1-carboximidoyl)benzoyl]amino]benzamide;N-(5-chloro-2-pyridinyl)-5-[2-(dimethylamino)-2-oxoethyl]sulfanyl-2-[[4-(pyrrolidine-1-carboximidoyl)benzoyl]amino]benzamide;N-(5-chloro-2-pyridinyl)-5-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]sulfanyl-2-[[4-(1-methyl-4,5-dihydroimidazol-2-yl)benzoyl]amino]benzamide;N-(5-chloro-2-pyridinyl)-2-[[4-(1-methyl-4,5-dihydroimidazol-2-yl)benzoyl]amino]-5-(2-morpholin-4-yl-2-oxoethyl)sulfanylbenzamide;N-(5-chloro-2-pyridinyl)-2-[[4-(1-methyl-4,5-dihydroimidazol-2-yl)benzoyl]amino]-5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide;N-(5-chloro-2-pyridinyl)-2-[[4-(1-methyl-4,5-dihydroimidazol-2-yl)benzoyl]amino]-5-(2-oxo-2-thiomorpholin-4-ylethyl)sulfanylbenzamide?
The InChIKey is FNNGPQGWMWHMFG-VBGGMSFMSA-N. The full InChI is InChI=1S/C29H29ClN6O5S2.C29H29ClN6O4S.C29H29ClN6O3S2.C29H29ClN6O3S.C29H31ClN6O3S.C28H29ClN6O3S/c1-35-11-10-31-27(35)19-2-4-20(5-3-19)28(38)33-24-8-7-22(42-18-26(37)36-12-14-43(40,41)15-13-36)16-23(24)29(39)34-25-9-6-21(30)17-32-25;2*1-35-11-10-31-27(35)19-2-4-20(5-3-19)28(38)33-24-8-7-22(41-18-26(37)36-12-14-40-15-13-36)16-23(24)29(39)34-25-9-6-21(30)17-32-25;1-35-15-12-31-27(35)19-4-6-20(7-5-19)28(38)33-24-10-9-22(40-18-26(37)36-13-2-3-14-36)16-23(24)29(39)34-25-11-8-21(30)17-32-25;1-35(2)26(37)18-40-22-11-12-24(23(16-22)29(39)34-25-13-10-21(30)17-32-25)33-28(38)20-8-6-19(7-9-20)27(31)36-14-4-3-5-15-36;1-34(2)25(36)17-39-21-10-11-23(22(15-21)28(38)33-24-12-9-20(29)16-31-24)32-27(37)19-7-5-18(6-8-19)26(30)35-13-3-4-14-35/h2-9,16-17H,10-15,18H2,1H3,(H,33,38)(H,32,34,39);2*2-9,16-17H,10-15,18H2,1H3,(H,33,38)(H,32,34,39);4-11,16-17H,2-3,12-15,18H2,1H3,(H,33,38)(H,32,34,39);6-13,16-17,31H,3-5,14-15,18H2,1-2H3,(H,33,38)(H,32,34,39);5-12,15-16,30H,3-4,13-14,17H2,1-2H3,(H,32,37)(H,31,33,38)/b;;;;31-27-;30-26-.
What are the key properties of N-(5-chloro-2-pyridinyl)-5-[2-(dimethylamino)-2-oxoethyl]sulfanyl-2-[[4-(piperidine-1-carboximidoyl)benzoyl]amino]benzamide;N-(5-chloro-2-pyridinyl)-5-[2-(dimethylamino)-2-oxoethyl]sulfanyl-2-[[4-(pyrrolidine-1-carboximidoyl)benzoyl]amino]benzamide;N-(5-chloro-2-pyridinyl)-5-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]sulfanyl-2-[[4-(1-methyl-4,5-dihydroimidazol-2-yl)benzoyl]amino]benzamide;N-(5-chloro-2-pyridinyl)-2-[[4-(1-methyl-4,5-dihydroimidazol-2-yl)benzoyl]amino]-5-(2-morpholin-4-yl-2-oxoethyl)sulfanylbenzamide;N-(5-chloro-2-pyridinyl)-2-[[4-(1-methyl-4,5-dihydroimidazol-2-yl)benzoyl]amino]-5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide;N-(5-chloro-2-pyridinyl)-2-[[4-(1-methyl-4,5-dihydroimidazol-2-yl)benzoyl]amino]-5-(2-oxo-2-thiomorpholin-4-ylethyl)sulfanylbenzamide?
N-(5-chloro-2-pyridinyl)-5-[2-(dimethylamino)-2-oxoethyl]sulfanyl-2-[[4-(piperidine-1-carboximidoyl)benzoyl]amino]benzamide;N-(5-chloro-2-pyridinyl)-5-[2-(dimethylamino)-2-oxoethyl]sulfanyl-2-[[4-(pyrrolidine-1-carboximidoyl)benzoyl]amino]benzamide;N-(5-chloro-2-pyridinyl)-5-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]sulfanyl-2-[[4-(1-methyl-4,5-dihydroimidazol-2-yl)benzoyl]amino]benzamide;N-(5-chloro-2-pyridinyl)-2-[[4-(1-methyl-4,5-dihydroimidazol-2-yl)benzoyl]amino]-5-(2-morpholin-4-yl-2-oxoethyl)sulfanylbenzamide;N-(5-chloro-2-pyridinyl)-2-[[4-(1-methyl-4,5-dihydroimidazol-2-yl)benzoyl]amino]-5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide;N-(5-chloro-2-pyridinyl)-2-[[4-(1-methyl-4,5-dihydroimidazol-2-yl)benzoyl]amino]-5-(2-oxo-2-thiomorpholin-4-ylethyl)sulfanylbenzamide has a molecular weight of 3564.80 g/mol, XLogP of 26.48, 48 rotatable bonds, 14 hydrogen bond donors, and 44 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-pyridinyl)-5-[2-(dimethylamino)-2-oxoethyl]sulfanyl-2-[[4-(piperidine-1-carboximidoyl)benzoyl]amino]benzamide;N-(5-chloro-2-pyridinyl)-5-[2-(dimethylamino)-2-oxoethyl]sulfanyl-2-[[4-(pyrrolidine-1-carboximidoyl)benzoyl]amino]benzamide;N-(5-chloro-2-pyridinyl)-5-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]sulfanyl-2-[[4-(1-methyl-4,5-dihydroimidazol-2-yl)benzoyl]amino]benzamide;N-(5-chloro-2-pyridinyl)-2-[[4-(1-methyl-4,5-dihydroimidazol-2-yl)benzoyl]amino]-5-(2-morpholin-4-yl-2-oxoethyl)sulfanylbenzamide;N-(5-chloro-2-pyridinyl)-2-[[4-(1-methyl-4,5-dihydroimidazol-2-yl)benzoyl]amino]-5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide;N-(5-chloro-2-pyridinyl)-2-[[4-(1-methyl-4,5-dihydroimidazol-2-yl)benzoyl]amino]-5-(2-oxo-2-thiomorpholin-4-ylethyl)sulfanylbenzamide is sourced from PubChem (CID 158086024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 158086024 — identifiers, structure, computed properties (public domain)
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