3-[[4-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-N-benzyl-4-methoxybenzamide;3-[[4-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-4-methoxybenzoic acid;3-[[4-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-4-methoxy-N-(2-piperidin-1-ylethyl)benzamide;3-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-4-propan-2-yloxybenzenesulfonamide
C82H89N19O13S9 — CID 159420054
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC3-[[4-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-N-benzyl-4-methoxybenzamide;3-[[4-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-4-methoxybenzoic acid;3-[[4-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-4-methoxy-N-(2-piperidin-1-ylethyl)benzamide;3-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-4-propan-2-yloxybenzenesulfonamide
SMILESCOc1ccc(C(=O)NCCN2CCCCC2)cc1Nc1nc(-c2sc(NC(C)=O)nc2C)cs1.COc1ccc(C(=O)NCc2ccccc2)cc1Nc1nc(-c2sc(NC(C)=O)nc2C)cs1.COc1ccc(C(=O)O)cc1Nc1nc(-c2sc(NC(C)=O)nc2C)cs1.Cc1nc(C)c(-c2csc(Nc3cc(S(N)(=O)=O)ccc3OC(C)C)n2)s1
InChIInChI=1S/C24H30N6O3S2.C24H23N5O3S2.C17H16N4O4S2.C17H20N4O3S3/c1-15-21(35-24(26-15)27-16(2)31)19-14-34-23(29-19)28-18-13-17(7-8-20(18)33-3)22(32)25-9-12-30-10-5-4-6-11-30;1-14-21(34-24(26-14)27-15(2)30)19-13-33-23(29-19)28-18-11-17(9-10-20(18)32-3)22(31)25-12-16-7-5-4-6-8-16;1-8-14(27-17(18-8)19-9(2)22)12-7-26-16(21-12)20-11-6-10(15(23)24)4-5-13(11)25-3;1-9(2)24-15-6-5-12(27(18,22)23)7-13(15)20-17-21-14(8-25-17)16-10(3)19-11(4)26-16/h7-8,13-14H,4-6,9-12H2,1-3H3,(H,25,32)(H,28,29)(H,26,27,31);4-11,13H,12H2,1-3H3,(H,25,31)(H,28,29)(H,26,27,30);4-7H,1-3H3,(H,20,21)(H,23,24)(H,18,19,22);5-9H,1-4H3,(H,20,21)(H2,18,22,23)
InChIKeyLPQOMEDOWQVOQO-UHFFFAOYSA-N
MW1837.34 g/mol
LogP17.76
Rot. Bonds29
About 3-[[4-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-N-benzyl-4-methoxybenzamide;3-[[4-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-4-methoxybenzoic acid;3-[[4-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-4-methoxy-N-(2-piperidin-1-ylethyl)benzamide;3-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-4-propan-2-yloxybenzenesulfonamide
3-[[4-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-N-benzyl-4-methoxybenzamide;3-[[4-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-4-methoxybenzoic acid;3-[[4-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-4-methoxy-N-(2-piperidin-1-ylethyl)benzamide;3-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-4-propan-2-yloxybenzenesulfonamide (PubChem CID 159420054) has the molecular formula C82H89N19O13S9 and a molecular weight of 1837.34 g/mol. Its IUPAC name is 3-[[4-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-N-benzyl-4-methoxybenzamide;3-[[4-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-4-methoxybenzoic acid;3-[[4-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-4-methoxy-N-(2-piperidin-1-ylethyl)benzamide;3-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-4-propan-2-yloxybenzenesulfonamide.
Molecular Properties
| Compound Name | 3-[[4-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-N-benzyl-4-methoxybenzamide;3-[[4-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-4-methoxybenzoic acid;3-[[4-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-4-methoxy-N-(2-piperidin-1-ylethyl)benzamide;3-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-4-propan-2-yloxybenzenesulfonamide |
|---|---|
| PubChem CID | 159420054 |
| Molecular Formula | C82H89N19O13S9 |
| Molecular Weight | 1837.34 g/mol |
| Exact Mass | 1835.44 |
| IUPAC Name | 3-[[4-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-N-benzyl-4-methoxybenzamide;3-[[4-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-4-methoxybenzoic acid;3-[[4-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-4-methoxy-N-(2-piperidin-1-ylethyl)benzamide;3-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-4-propan-2-yloxybenzenesulfonamide |
| SMILES | COc1ccc(C(=O)NCCN2CCCCC2)cc1Nc1nc(-c2sc(NC(C)=O)nc2C)cs1.COc1ccc(C(=O)NCc2ccccc2)cc1Nc1nc(-c2sc(NC(C)=O)nc2C)cs1.COc1ccc(C(=O)O)cc1Nc1nc(-c2sc(NC(C)=O)nc2C)cs1.Cc1nc(C)c(-c2csc(Nc3cc(S(N)(=O)=O)ccc3OC(C)C)n2)s1 |
| InChI | InChI=1S/C24H30N6O3S2.C24H23N5O3S2.C17H16N4O4S2.C17H20N4O3S3/c1-15-21(35-24(26-15)27-16(2)31)19-14-34-23(29-19)28-18-13-17(7-8-20(18)33-3)22(32)25-9-12-30-10-5-4-6-11-30;1-14-21(34-24(26-14)27-15(2)30)19-13-33-23(29-19)28-18-11-17(9-10-20(18)32-3)22(31)25-12-16-7-5-4-6-8-16;1-8-14(27-17(18-8)19-9(2)22)12-7-26-16(21-12)20-11-6-10(15(23)24)4-5-13(11)25-3;1-9(2)24-15-6-5-12(27(18,22)23)7-13(15)20-17-21-14(8-25-17)16-10(3)19-11(4)26-16/h7-8,13-14H,4-6,9-12H2,1-3H3,(H,25,32)(H,28,29)(H,26,27,31);4-11,13H,12H2,1-3H3,(H,25,31)(H,28,29)(H,26,27,30);4-7H,1-3H3,(H,20,21)(H,23,24)(H,18,19,22);5-9H,1-4H3,(H,20,21)(H2,18,22,23) |
| InChIKey | LPQOMEDOWQVOQO-UHFFFAOYSA-N |
| XLogP | 17.76 |
| TPSA | 434.36 Ų |
| H-Bond Donors | 11 |
| H-Bond Acceptors | 33 |
| Rotatable Bonds | 29 |
| Heavy Atoms | 123 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1837.34 |
| LogP ≤ 5 | 17.76 |
| H-Bond Donors ≤ 5 | 11 |
| H-Bond Acceptors ≤ 10 | 33 |
Frequently Asked Questions
What is the IUPAC name of 3-[[4-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-N-benzyl-4-methoxybenzamide;3-[[4-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-4-methoxybenzoic acid;3-[[4-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-4-methoxy-N-(2-piperidin-1-ylethyl)benzamide;3-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-4-propan-2-yloxybenzenesulfonamide?
The IUPAC name of 3-[[4-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-N-benzyl-4-methoxybenzamide;3-[[4-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-4-methoxybenzoic acid;3-[[4-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-4-methoxy-N-(2-piperidin-1-ylethyl)benzamide;3-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-4-propan-2-yloxybenzenesulfonamide (CID 159420054) is 3-[[4-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-N-benzyl-4-methoxybenzamide;3-[[4-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-4-methoxybenzoic acid;3-[[4-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-4-methoxy-N-(2-piperidin-1-ylethyl)benzamide;3-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-4-propan-2-yloxybenzenesulfonamide.
What is the SMILES notation for 3-[[4-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-N-benzyl-4-methoxybenzamide;3-[[4-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-4-methoxybenzoic acid;3-[[4-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-4-methoxy-N-(2-piperidin-1-ylethyl)benzamide;3-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-4-propan-2-yloxybenzenesulfonamide?
The canonical SMILES for 3-[[4-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-N-benzyl-4-methoxybenzamide;3-[[4-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-4-methoxybenzoic acid;3-[[4-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-4-methoxy-N-(2-piperidin-1-ylethyl)benzamide;3-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-4-propan-2-yloxybenzenesulfonamide is COc1ccc(C(=O)NCCN2CCCCC2)cc1Nc1nc(-c2sc(NC(C)=O)nc2C)cs1.COc1ccc(C(=O)NCc2ccccc2)cc1Nc1nc(-c2sc(NC(C)=O)nc2C)cs1.COc1ccc(C(=O)O)cc1Nc1nc(-c2sc(NC(C)=O)nc2C)cs1.Cc1nc(C)c(-c2csc(Nc3cc(S(N)(=O)=O)ccc3OC(C)C)n2)s1.
What is the InChIKey of 3-[[4-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-N-benzyl-4-methoxybenzamide;3-[[4-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-4-methoxybenzoic acid;3-[[4-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-4-methoxy-N-(2-piperidin-1-ylethyl)benzamide;3-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-4-propan-2-yloxybenzenesulfonamide?
The InChIKey is LPQOMEDOWQVOQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N6O3S2.C24H23N5O3S2.C17H16N4O4S2.C17H20N4O3S3/c1-15-21(35-24(26-15)27-16(2)31)19-14-34-23(29-19)28-18-13-17(7-8-20(18)33-3)22(32)25-9-12-30-10-5-4-6-11-30;1-14-21(34-24(26-14)27-15(2)30)19-13-33-23(29-19)28-18-11-17(9-10-20(18)32-3)22(31)25-12-16-7-5-4-6-8-16;1-8-14(27-17(18-8)19-9(2)22)12-7-26-16(21-12)20-11-6-10(15(23)24)4-5-13(11)25-3;1-9(2)24-15-6-5-12(27(18,22)23)7-13(15)20-17-21-14(8-25-17)16-10(3)19-11(4)26-16/h7-8,13-14H,4-6,9-12H2,1-3H3,(H,25,32)(H,28,29)(H,26,27,31);4-11,13H,12H2,1-3H3,(H,25,31)(H,28,29)(H,26,27,30);4-7H,1-3H3,(H,20,21)(H,23,24)(H,18,19,22);5-9H,1-4H3,(H,20,21)(H2,18,22,23).
What are the key properties of 3-[[4-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-N-benzyl-4-methoxybenzamide;3-[[4-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-4-methoxybenzoic acid;3-[[4-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-4-methoxy-N-(2-piperidin-1-ylethyl)benzamide;3-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-4-propan-2-yloxybenzenesulfonamide?
3-[[4-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-N-benzyl-4-methoxybenzamide;3-[[4-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-4-methoxybenzoic acid;3-[[4-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-4-methoxy-N-(2-piperidin-1-ylethyl)benzamide;3-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-4-propan-2-yloxybenzenesulfonamide has a molecular weight of 1837.34 g/mol, XLogP of 17.76, 29 rotatable bonds, 11 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-N-benzyl-4-methoxybenzamide;3-[[4-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-4-methoxybenzoic acid;3-[[4-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-4-methoxy-N-(2-piperidin-1-ylethyl)benzamide;3-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-4-propan-2-yloxybenzenesulfonamide is sourced from PubChem (CID 159420054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 159420054 — identifiers, structure, computed properties (public domain)
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