3-[[4-[4-(4-benzylpiperazin-1-yl)phenyl]-1,3-thiazol-2-yl]amino]-4-propan-2-yloxybenzamide;3-[[4-[4-(cyclohexen-1-yl)phenyl]-1,3-thiazol-2-yl]amino]-4-propan-2-yloxybenzamide;3-[[4-[4-(cyclohexen-1-yl)phenyl]-1,3-thiazol-2-yl]amino]-4-propan-2-yloxybenzenesulfonamide;3-[[4-[4-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-1,3-thiazol-2-yl]amino]-4-propan-2-yloxybenzamide;4-propan-2-yloxy-3-[[4-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-1,3-thiazol-2-yl]amino]benzamide
C130H148N20O11S6 — CID 158130711
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC3-[[4-[4-(4-benzylpiperazin-1-yl)phenyl]-1,3-thiazol-2-yl]amino]-4-propan-2-yloxybenzamide;3-[[4-[4-(cyclohexen-1-yl)phenyl]-1,3-thiazol-2-yl]amino]-4-propan-2-yloxybenzamide;3-[[4-[4-(cyclohexen-1-yl)phenyl]-1,3-thiazol-2-yl]amino]-4-propan-2-yloxybenzenesulfonamide;3-[[4-[4-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-1,3-thiazol-2-yl]amino]-4-propan-2-yloxybenzamide;4-propan-2-yloxy-3-[[4-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-1,3-thiazol-2-yl]amino]benzamide
SMILESCC(C)Oc1ccc(C(N)=O)cc1Nc1nc(-c2ccc(C3=CCCCC3)cc2)cs1.CC(C)Oc1ccc(C(N)=O)cc1Nc1nc(-c2ccc(C3=CCN(C)CC3)cc2)cs1.CC(C)Oc1ccc(C(N)=O)cc1Nc1nc(-c2ccc(N3CCN(C(C)C)CC3)cc2)cs1.CC(C)Oc1ccc(C(N)=O)cc1Nc1nc(-c2ccc(N3CCN(Cc4ccccc4)CC3)cc2)cs1.CC(C)Oc1ccc(S(N)(=O)=O)cc1Nc1nc(-c2ccc(C3=CCCCC3)cc2)cs1
InChIInChI=1S/C30H33N5O2S.C26H33N5O2S.C25H28N4O2S.C25H27N3O2S.C24H27N3O3S2/c1-21(2)37-28-13-10-24(29(31)36)18-26(28)32-30-33-27(20-38-30)23-8-11-25(12-9-23)35-16-14-34(15-17-35)19-22-6-4-3-5-7-22;1-17(2)30-11-13-31(14-12-30)21-8-5-19(6-9-21)23-16-34-26(29-23)28-22-15-20(25(27)32)7-10-24(22)33-18(3)4;1-16(2)31-23-9-8-20(24(26)30)14-21(23)27-25-28-22(15-32-25)19-6-4-17(5-7-19)18-10-12-29(3)13-11-18;1-16(2)30-23-13-12-20(24(26)29)14-21(23)27-25-28-22(15-31-25)19-10-8-18(9-11-19)17-6-4-3-5-7-17;1-16(2)30-23-13-12-20(32(25,28)29)14-21(23)26-24-27-22(15-31-24)19-10-8-18(9-11-19)17-6-4-3-5-7-17/h3-13,18,20-21H,14-17,19H2,1-2H3,(H2,31,36)(H,32,33);5-10,15-18H,11-14H2,1-4H3,(H2,27,32)(H,28,29);4-10,14-16H,11-13H2,1-3H3,(H2,26,30)(H,27,28);6,8-16H,3-5,7H2,1-2H3,(H2,26,29)(H,27,28);6,8-16H,3-5,7H2,1-2H3,(H,26,27)(H2,25,28,29)
InChIKeyFSSXVSXIUQFDDG-UHFFFAOYSA-N
MW2359.14 g/mol
LogP28.23
Rot. Bonds38
About 3-[[4-[4-(4-benzylpiperazin-1-yl)phenyl]-1,3-thiazol-2-yl]amino]-4-propan-2-yloxybenzamide;3-[[4-[4-(cyclohexen-1-yl)phenyl]-1,3-thiazol-2-yl]amino]-4-propan-2-yloxybenzamide;3-[[4-[4-(cyclohexen-1-yl)phenyl]-1,3-thiazol-2-yl]amino]-4-propan-2-yloxybenzenesulfonamide;3-[[4-[4-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-1,3-thiazol-2-yl]amino]-4-propan-2-yloxybenzamide;4-propan-2-yloxy-3-[[4-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-1,3-thiazol-2-yl]amino]benzamide
3-[[4-[4-(4-benzylpiperazin-1-yl)phenyl]-1,3-thiazol-2-yl]amino]-4-propan-2-yloxybenzamide;3-[[4-[4-(cyclohexen-1-yl)phenyl]-1,3-thiazol-2-yl]amino]-4-propan-2-yloxybenzamide;3-[[4-[4-(cyclohexen-1-yl)phenyl]-1,3-thiazol-2-yl]amino]-4-propan-2-yloxybenzenesulfonamide;3-[[4-[4-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-1,3-thiazol-2-yl]amino]-4-propan-2-yloxybenzamide;4-propan-2-yloxy-3-[[4-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-1,3-thiazol-2-yl]amino]benzamide (PubChem CID 158130711) has the molecular formula C130H148N20O11S6 and a molecular weight of 2359.14 g/mol. Its IUPAC name is 3-[[4-[4-(4-benzylpiperazin-1-yl)phenyl]-1,3-thiazol-2-yl]amino]-4-propan-2-yloxybenzamide;3-[[4-[4-(cyclohexen-1-yl)phenyl]-1,3-thiazol-2-yl]amino]-4-propan-2-yloxybenzamide;3-[[4-[4-(cyclohexen-1-yl)phenyl]-1,3-thiazol-2-yl]amino]-4-propan-2-yloxybenzenesulfonamide;3-[[4-[4-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-1,3-thiazol-2-yl]amino]-4-propan-2-yloxybenzamide;4-propan-2-yloxy-3-[[4-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-1,3-thiazol-2-yl]amino]benzamide.
Molecular Properties
| Compound Name | 3-[[4-[4-(4-benzylpiperazin-1-yl)phenyl]-1,3-thiazol-2-yl]amino]-4-propan-2-yloxybenzamide;3-[[4-[4-(cyclohexen-1-yl)phenyl]-1,3-thiazol-2-yl]amino]-4-propan-2-yloxybenzamide;3-[[4-[4-(cyclohexen-1-yl)phenyl]-1,3-thiazol-2-yl]amino]-4-propan-2-yloxybenzenesulfonamide;3-[[4-[4-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-1,3-thiazol-2-yl]amino]-4-propan-2-yloxybenzamide;4-propan-2-yloxy-3-[[4-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-1,3-thiazol-2-yl]amino]benzamide |
|---|---|
| PubChem CID | 158130711 |
| Molecular Formula | C130H148N20O11S6 |
| Molecular Weight | 2359.14 g/mol |
| Exact Mass | 2357.00 |
| IUPAC Name | 3-[[4-[4-(4-benzylpiperazin-1-yl)phenyl]-1,3-thiazol-2-yl]amino]-4-propan-2-yloxybenzamide;3-[[4-[4-(cyclohexen-1-yl)phenyl]-1,3-thiazol-2-yl]amino]-4-propan-2-yloxybenzamide;3-[[4-[4-(cyclohexen-1-yl)phenyl]-1,3-thiazol-2-yl]amino]-4-propan-2-yloxybenzenesulfonamide;3-[[4-[4-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-1,3-thiazol-2-yl]amino]-4-propan-2-yloxybenzamide;4-propan-2-yloxy-3-[[4-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-1,3-thiazol-2-yl]amino]benzamide |
| SMILES | CC(C)Oc1ccc(C(N)=O)cc1Nc1nc(-c2ccc(C3=CCCCC3)cc2)cs1.CC(C)Oc1ccc(C(N)=O)cc1Nc1nc(-c2ccc(C3=CCN(C)CC3)cc2)cs1.CC(C)Oc1ccc(C(N)=O)cc1Nc1nc(-c2ccc(N3CCN(C(C)C)CC3)cc2)cs1.CC(C)Oc1ccc(C(N)=O)cc1Nc1nc(-c2ccc(N3CCN(Cc4ccccc4)CC3)cc2)cs1.CC(C)Oc1ccc(S(N)(=O)=O)cc1Nc1nc(-c2ccc(C3=CCCCC3)cc2)cs1 |
| InChI | InChI=1S/C30H33N5O2S.C26H33N5O2S.C25H28N4O2S.C25H27N3O2S.C24H27N3O3S2/c1-21(2)37-28-13-10-24(29(31)36)18-26(28)32-30-33-27(20-38-30)23-8-11-25(12-9-23)35-16-14-34(15-17-35)19-22-6-4-3-5-7-22;1-17(2)30-11-13-31(14-12-30)21-8-5-19(6-9-21)23-16-34-26(29-23)28-22-15-20(25(27)32)7-10-24(22)33-18(3)4;1-16(2)31-23-9-8-20(24(26)30)14-21(23)27-25-28-22(15-32-25)19-6-4-17(5-7-19)18-10-12-29(3)13-11-18;1-16(2)30-23-13-12-20(24(26)29)14-21(23)27-25-28-22(15-31-25)19-10-8-18(9-11-19)17-6-4-3-5-7-17;1-16(2)30-23-13-12-20(32(25,28)29)14-21(23)26-24-27-22(15-31-24)19-10-8-18(9-11-19)17-6-4-3-5-7-17/h3-13,18,20-21H,14-17,19H2,1-2H3,(H2,31,36)(H,32,33);5-10,15-18H,11-14H2,1-4H3,(H2,27,32)(H,28,29);4-10,14-16H,11-13H2,1-3H3,(H2,26,30)(H,27,28);6,8-16H,3-5,7H2,1-2H3,(H2,26,29)(H,27,28);6,8-16H,3-5,7H2,1-2H3,(H,26,27)(H2,25,28,29) |
| InChIKey | FSSXVSXIUQFDDG-UHFFFAOYSA-N |
| XLogP | 28.23 |
| TPSA | 419.47 Ų |
| H-Bond Donors | 10 |
| H-Bond Acceptors | 31 |
| Rotatable Bonds | 38 |
| Heavy Atoms | 167 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2359.14 |
| LogP ≤ 5 | 28.23 |
| H-Bond Donors ≤ 5 | 10 |
| H-Bond Acceptors ≤ 10 | 31 |
Frequently Asked Questions
What is the IUPAC name of 3-[[4-[4-(4-benzylpiperazin-1-yl)phenyl]-1,3-thiazol-2-yl]amino]-4-propan-2-yloxybenzamide;3-[[4-[4-(cyclohexen-1-yl)phenyl]-1,3-thiazol-2-yl]amino]-4-propan-2-yloxybenzamide;3-[[4-[4-(cyclohexen-1-yl)phenyl]-1,3-thiazol-2-yl]amino]-4-propan-2-yloxybenzenesulfonamide;3-[[4-[4-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-1,3-thiazol-2-yl]amino]-4-propan-2-yloxybenzamide;4-propan-2-yloxy-3-[[4-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-1,3-thiazol-2-yl]amino]benzamide?
The IUPAC name of 3-[[4-[4-(4-benzylpiperazin-1-yl)phenyl]-1,3-thiazol-2-yl]amino]-4-propan-2-yloxybenzamide;3-[[4-[4-(cyclohexen-1-yl)phenyl]-1,3-thiazol-2-yl]amino]-4-propan-2-yloxybenzamide;3-[[4-[4-(cyclohexen-1-yl)phenyl]-1,3-thiazol-2-yl]amino]-4-propan-2-yloxybenzenesulfonamide;3-[[4-[4-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-1,3-thiazol-2-yl]amino]-4-propan-2-yloxybenzamide;4-propan-2-yloxy-3-[[4-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-1,3-thiazol-2-yl]amino]benzamide (CID 158130711) is 3-[[4-[4-(4-benzylpiperazin-1-yl)phenyl]-1,3-thiazol-2-yl]amino]-4-propan-2-yloxybenzamide;3-[[4-[4-(cyclohexen-1-yl)phenyl]-1,3-thiazol-2-yl]amino]-4-propan-2-yloxybenzamide;3-[[4-[4-(cyclohexen-1-yl)phenyl]-1,3-thiazol-2-yl]amino]-4-propan-2-yloxybenzenesulfonamide;3-[[4-[4-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-1,3-thiazol-2-yl]amino]-4-propan-2-yloxybenzamide;4-propan-2-yloxy-3-[[4-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-1,3-thiazol-2-yl]amino]benzamide.
What is the SMILES notation for 3-[[4-[4-(4-benzylpiperazin-1-yl)phenyl]-1,3-thiazol-2-yl]amino]-4-propan-2-yloxybenzamide;3-[[4-[4-(cyclohexen-1-yl)phenyl]-1,3-thiazol-2-yl]amino]-4-propan-2-yloxybenzamide;3-[[4-[4-(cyclohexen-1-yl)phenyl]-1,3-thiazol-2-yl]amino]-4-propan-2-yloxybenzenesulfonamide;3-[[4-[4-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-1,3-thiazol-2-yl]amino]-4-propan-2-yloxybenzamide;4-propan-2-yloxy-3-[[4-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-1,3-thiazol-2-yl]amino]benzamide?
The canonical SMILES for 3-[[4-[4-(4-benzylpiperazin-1-yl)phenyl]-1,3-thiazol-2-yl]amino]-4-propan-2-yloxybenzamide;3-[[4-[4-(cyclohexen-1-yl)phenyl]-1,3-thiazol-2-yl]amino]-4-propan-2-yloxybenzamide;3-[[4-[4-(cyclohexen-1-yl)phenyl]-1,3-thiazol-2-yl]amino]-4-propan-2-yloxybenzenesulfonamide;3-[[4-[4-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-1,3-thiazol-2-yl]amino]-4-propan-2-yloxybenzamide;4-propan-2-yloxy-3-[[4-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-1,3-thiazol-2-yl]amino]benzamide is CC(C)Oc1ccc(C(N)=O)cc1Nc1nc(-c2ccc(C3=CCCCC3)cc2)cs1.CC(C)Oc1ccc(C(N)=O)cc1Nc1nc(-c2ccc(C3=CCN(C)CC3)cc2)cs1.CC(C)Oc1ccc(C(N)=O)cc1Nc1nc(-c2ccc(N3CCN(C(C)C)CC3)cc2)cs1.CC(C)Oc1ccc(C(N)=O)cc1Nc1nc(-c2ccc(N3CCN(Cc4ccccc4)CC3)cc2)cs1.CC(C)Oc1ccc(S(N)(=O)=O)cc1Nc1nc(-c2ccc(C3=CCCCC3)cc2)cs1.
What is the InChIKey of 3-[[4-[4-(4-benzylpiperazin-1-yl)phenyl]-1,3-thiazol-2-yl]amino]-4-propan-2-yloxybenzamide;3-[[4-[4-(cyclohexen-1-yl)phenyl]-1,3-thiazol-2-yl]amino]-4-propan-2-yloxybenzamide;3-[[4-[4-(cyclohexen-1-yl)phenyl]-1,3-thiazol-2-yl]amino]-4-propan-2-yloxybenzenesulfonamide;3-[[4-[4-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-1,3-thiazol-2-yl]amino]-4-propan-2-yloxybenzamide;4-propan-2-yloxy-3-[[4-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-1,3-thiazol-2-yl]amino]benzamide?
The InChIKey is FSSXVSXIUQFDDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N5O2S.C26H33N5O2S.C25H28N4O2S.C25H27N3O2S.C24H27N3O3S2/c1-21(2)37-28-13-10-24(29(31)36)18-26(28)32-30-33-27(20-38-30)23-8-11-25(12-9-23)35-16-14-34(15-17-35)19-22-6-4-3-5-7-22;1-17(2)30-11-13-31(14-12-30)21-8-5-19(6-9-21)23-16-34-26(29-23)28-22-15-20(25(27)32)7-10-24(22)33-18(3)4;1-16(2)31-23-9-8-20(24(26)30)14-21(23)27-25-28-22(15-32-25)19-6-4-17(5-7-19)18-10-12-29(3)13-11-18;1-16(2)30-23-13-12-20(24(26)29)14-21(23)27-25-28-22(15-31-25)19-10-8-18(9-11-19)17-6-4-3-5-7-17;1-16(2)30-23-13-12-20(32(25,28)29)14-21(23)26-24-27-22(15-31-24)19-10-8-18(9-11-19)17-6-4-3-5-7-17/h3-13,18,20-21H,14-17,19H2,1-2H3,(H2,31,36)(H,32,33);5-10,15-18H,11-14H2,1-4H3,(H2,27,32)(H,28,29);4-10,14-16H,11-13H2,1-3H3,(H2,26,30)(H,27,28);6,8-16H,3-5,7H2,1-2H3,(H2,26,29)(H,27,28);6,8-16H,3-5,7H2,1-2H3,(H,26,27)(H2,25,28,29).
What are the key properties of 3-[[4-[4-(4-benzylpiperazin-1-yl)phenyl]-1,3-thiazol-2-yl]amino]-4-propan-2-yloxybenzamide;3-[[4-[4-(cyclohexen-1-yl)phenyl]-1,3-thiazol-2-yl]amino]-4-propan-2-yloxybenzamide;3-[[4-[4-(cyclohexen-1-yl)phenyl]-1,3-thiazol-2-yl]amino]-4-propan-2-yloxybenzenesulfonamide;3-[[4-[4-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-1,3-thiazol-2-yl]amino]-4-propan-2-yloxybenzamide;4-propan-2-yloxy-3-[[4-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-1,3-thiazol-2-yl]amino]benzamide?
3-[[4-[4-(4-benzylpiperazin-1-yl)phenyl]-1,3-thiazol-2-yl]amino]-4-propan-2-yloxybenzamide;3-[[4-[4-(cyclohexen-1-yl)phenyl]-1,3-thiazol-2-yl]amino]-4-propan-2-yloxybenzamide;3-[[4-[4-(cyclohexen-1-yl)phenyl]-1,3-thiazol-2-yl]amino]-4-propan-2-yloxybenzenesulfonamide;3-[[4-[4-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-1,3-thiazol-2-yl]amino]-4-propan-2-yloxybenzamide;4-propan-2-yloxy-3-[[4-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-1,3-thiazol-2-yl]amino]benzamide has a molecular weight of 2359.14 g/mol, XLogP of 28.23, 38 rotatable bonds, 10 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[4-(4-benzylpiperazin-1-yl)phenyl]-1,3-thiazol-2-yl]amino]-4-propan-2-yloxybenzamide;3-[[4-[4-(cyclohexen-1-yl)phenyl]-1,3-thiazol-2-yl]amino]-4-propan-2-yloxybenzamide;3-[[4-[4-(cyclohexen-1-yl)phenyl]-1,3-thiazol-2-yl]amino]-4-propan-2-yloxybenzenesulfonamide;3-[[4-[4-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-1,3-thiazol-2-yl]amino]-4-propan-2-yloxybenzamide;4-propan-2-yloxy-3-[[4-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-1,3-thiazol-2-yl]amino]benzamide is sourced from PubChem (CID 158130711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 158130711 — identifiers, structure, computed properties (public domain)
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