Bis(3-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-4-propan-2-yloxybenzoic acid);5-[2-(2-methoxy-5-methylsulfonylanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-amine;N-[5-[2-(2-methoxy-5-methylsulfonylanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]acetamide;4-methyl-5-[2-[5-(1,3-oxazol-2-yl)-2-propylanilino]-1,3-thiazol-4-yl]-1,3-thiazol-2-amine;N-[4-methyl-5-[2-[5-(1,3-oxazol-2-yl)-2-propylanilino]-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]acetamide
C108H112N24O16S14 — CID 158055891
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACbis(3-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-4-propan-2-yloxybenzoic acid);5-[2-(2-methoxy-5-methylsulfonylanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-amine;N-[5-[2-(2-methoxy-5-methylsulfonylanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]acetamide;4-methyl-5-[2-[5-(1,3-oxazol-2-yl)-2-propylanilino]-1,3-thiazol-4-yl]-1,3-thiazol-2-amine;N-[4-methyl-5-[2-[5-(1,3-oxazol-2-yl)-2-propylanilino]-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]acetamide
SMILESCCCc1ccc(-c2ncco2)cc1Nc1nc(-c2sc(N)nc2C)cs1.CCCc1ccc(-c2ncco2)cc1Nc1nc(-c2sc(NC(C)=O)nc2C)cs1.COc1ccc(S(C)(=O)=O)cc1Nc1nc(-c2sc(N)nc2C)cs1.COc1ccc(S(C)(=O)=O)cc1Nc1nc(-c2sc(NC(C)=O)nc2C)cs1.Cc1nc(C)c(-c2csc(Nc3cc(C(=O)O)ccc3OC(C)C)n2)s1.Cc1nc(C)c(-c2csc(Nc3cc(C(=O)O)ccc3OC(C)C)n2)s1
InChIInChI=1S/C21H21N5O2S2.C19H19N5OS2.2C18H19N3O3S2.C17H18N4O4S3.C15H16N4O3S3/c1-4-5-14-6-7-15(19-22-8-9-28-19)10-16(14)25-20-26-17(11-29-20)18-12(2)23-21(30-18)24-13(3)27;1-3-4-12-5-6-13(17-21-7-8-25-17)9-14(12)23-19-24-15(10-26-19)16-11(2)22-18(20)27-16;2*1-9(2)24-15-6-5-12(17(22)23)7-13(15)20-18-21-14(8-25-18)16-10(3)19-11(4)26-16;1-9-15(27-17(18-9)19-10(2)22)13-8-26-16(21-13)20-12-7-11(28(4,23)24)5-6-14(12)25-3;1-8-13(24-14(16)17-8)11-7-23-15(19-11)18-10-6-9(25(3,20)21)4-5-12(10)22-2/h6-11H,4-5H2,1-3H3,(H,25,26)(H,23,24,27);5-10H,3-4H2,1-2H3,(H2,20,22)(H,23,24);2*5-9H,1-4H3,(H,20,21)(H,22,23);5-8H,1-4H3,(H,20,21)(H,18,19,22);4-7H,1-3H3,(H2,16,17)(H,18,19)
InChIKeyFKAXSELGUWCJTR-UHFFFAOYSA-N
MW2451.17 g/mol
LogP28.62
Rot. Bonds36
About Bis(3-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-4-propan-2-yloxybenzoic acid);5-[2-(2-methoxy-5-methylsulfonylanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-amine;N-[5-[2-(2-methoxy-5-methylsulfonylanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]acetamide;4-methyl-5-[2-[5-(1,3-oxazol-2-yl)-2-propylanilino]-1,3-thiazol-4-yl]-1,3-thiazol-2-amine;N-[4-methyl-5-[2-[5-(1,3-oxazol-2-yl)-2-propylanilino]-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]acetamide
Bis(3-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-4-propan-2-yloxybenzoic acid);5-[2-(2-methoxy-5-methylsulfonylanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-amine;N-[5-[2-(2-methoxy-5-methylsulfonylanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]acetamide;4-methyl-5-[2-[5-(1,3-oxazol-2-yl)-2-propylanilino]-1,3-thiazol-4-yl]-1,3-thiazol-2-amine;N-[4-methyl-5-[2-[5-(1,3-oxazol-2-yl)-2-propylanilino]-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]acetamide (PubChem CID 158055891) has the molecular formula C108H112N24O16S14 and a molecular weight of 2451.17 g/mol. Its IUPAC name is bis(3-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-4-propan-2-yloxybenzoic acid);5-[2-(2-methoxy-5-methylsulfonylanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-amine;N-[5-[2-(2-methoxy-5-methylsulfonylanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]acetamide;4-methyl-5-[2-[5-(1,3-oxazol-2-yl)-2-propylanilino]-1,3-thiazol-4-yl]-1,3-thiazol-2-amine;N-[4-methyl-5-[2-[5-(1,3-oxazol-2-yl)-2-propylanilino]-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]acetamide.
Molecular Properties
| Compound Name | Bis(3-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-4-propan-2-yloxybenzoic acid);5-[2-(2-methoxy-5-methylsulfonylanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-amine;N-[5-[2-(2-methoxy-5-methylsulfonylanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]acetamide;4-methyl-5-[2-[5-(1,3-oxazol-2-yl)-2-propylanilino]-1,3-thiazol-4-yl]-1,3-thiazol-2-amine;N-[4-methyl-5-[2-[5-(1,3-oxazol-2-yl)-2-propylanilino]-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]acetamide |
|---|---|
| PubChem CID | 158055891 |
| Molecular Formula | C108H112N24O16S14 |
| Molecular Weight | 2451.17 g/mol |
| Exact Mass | 2448.48 |
| IUPAC Name | bis(3-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-4-propan-2-yloxybenzoic acid);5-[2-(2-methoxy-5-methylsulfonylanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-amine;N-[5-[2-(2-methoxy-5-methylsulfonylanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]acetamide;4-methyl-5-[2-[5-(1,3-oxazol-2-yl)-2-propylanilino]-1,3-thiazol-4-yl]-1,3-thiazol-2-amine;N-[4-methyl-5-[2-[5-(1,3-oxazol-2-yl)-2-propylanilino]-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]acetamide |
| SMILES | CCCc1ccc(-c2ncco2)cc1Nc1nc(-c2sc(N)nc2C)cs1.CCCc1ccc(-c2ncco2)cc1Nc1nc(-c2sc(NC(C)=O)nc2C)cs1.COc1ccc(S(C)(=O)=O)cc1Nc1nc(-c2sc(N)nc2C)cs1.COc1ccc(S(C)(=O)=O)cc1Nc1nc(-c2sc(NC(C)=O)nc2C)cs1.Cc1nc(C)c(-c2csc(Nc3cc(C(=O)O)ccc3OC(C)C)n2)s1.Cc1nc(C)c(-c2csc(Nc3cc(C(=O)O)ccc3OC(C)C)n2)s1 |
| InChI | InChI=1S/C21H21N5O2S2.C19H19N5OS2.2C18H19N3O3S2.C17H18N4O4S3.C15H16N4O3S3/c1-4-5-14-6-7-15(19-22-8-9-28-19)10-16(14)25-20-26-17(11-29-20)18-12(2)23-21(30-18)24-13(3)27;1-3-4-12-5-6-13(17-21-7-8-25-17)9-14(12)23-19-24-15(10-26-19)16-11(2)22-18(20)27-16;2*1-9(2)24-15-6-5-12(17(22)23)7-13(15)20-18-21-14(8-25-18)16-10(3)19-11(4)26-16;1-9-15(27-17(18-9)19-10(2)22)13-8-26-16(21-13)20-12-7-11(28(4,23)24)5-6-14(12)25-3;1-8-13(24-14(16)17-8)11-7-23-15(19-11)18-10-6-9(25(3,20)21)4-5-12(10)22-2/h6-11H,4-5H2,1-3H3,(H,25,26)(H,23,24,27);5-10H,3-4H2,1-2H3,(H2,20,22)(H,23,24);2*5-9H,1-4H3,(H,20,21)(H,22,23);5-8H,1-4H3,(H,20,21)(H,18,19,22);4-7H,1-3H3,(H2,16,17)(H,18,19) |
| InChIKey | FKAXSELGUWCJTR-UHFFFAOYSA-N |
| XLogP | 28.62 |
| TPSA | 568.96 Ų |
| H-Bond Donors | 12 |
| H-Bond Acceptors | 48 |
| Rotatable Bonds | 36 |
| Heavy Atoms | 162 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2451.17 |
| LogP ≤ 5 | 28.62 |
| H-Bond Donors ≤ 5 | 12 |
| H-Bond Acceptors ≤ 10 | 48 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'thiazole_amine_A(4)', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of Bis(3-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-4-propan-2-yloxybenzoic acid);5-[2-(2-methoxy-5-methylsulfonylanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-amine;N-[5-[2-(2-methoxy-5-methylsulfonylanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]acetamide;4-methyl-5-[2-[5-(1,3-oxazol-2-yl)-2-propylanilino]-1,3-thiazol-4-yl]-1,3-thiazol-2-amine;N-[4-methyl-5-[2-[5-(1,3-oxazol-2-yl)-2-propylanilino]-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]acetamide?
The IUPAC name of Bis(3-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-4-propan-2-yloxybenzoic acid);5-[2-(2-methoxy-5-methylsulfonylanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-amine;N-[5-[2-(2-methoxy-5-methylsulfonylanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]acetamide;4-methyl-5-[2-[5-(1,3-oxazol-2-yl)-2-propylanilino]-1,3-thiazol-4-yl]-1,3-thiazol-2-amine;N-[4-methyl-5-[2-[5-(1,3-oxazol-2-yl)-2-propylanilino]-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]acetamide (CID 158055891) is bis(3-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-4-propan-2-yloxybenzoic acid);5-[2-(2-methoxy-5-methylsulfonylanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-amine;N-[5-[2-(2-methoxy-5-methylsulfonylanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]acetamide;4-methyl-5-[2-[5-(1,3-oxazol-2-yl)-2-propylanilino]-1,3-thiazol-4-yl]-1,3-thiazol-2-amine;N-[4-methyl-5-[2-[5-(1,3-oxazol-2-yl)-2-propylanilino]-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]acetamide.
What is the SMILES notation for Bis(3-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-4-propan-2-yloxybenzoic acid);5-[2-(2-methoxy-5-methylsulfonylanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-amine;N-[5-[2-(2-methoxy-5-methylsulfonylanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]acetamide;4-methyl-5-[2-[5-(1,3-oxazol-2-yl)-2-propylanilino]-1,3-thiazol-4-yl]-1,3-thiazol-2-amine;N-[4-methyl-5-[2-[5-(1,3-oxazol-2-yl)-2-propylanilino]-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]acetamide?
The canonical SMILES for Bis(3-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-4-propan-2-yloxybenzoic acid);5-[2-(2-methoxy-5-methylsulfonylanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-amine;N-[5-[2-(2-methoxy-5-methylsulfonylanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]acetamide;4-methyl-5-[2-[5-(1,3-oxazol-2-yl)-2-propylanilino]-1,3-thiazol-4-yl]-1,3-thiazol-2-amine;N-[4-methyl-5-[2-[5-(1,3-oxazol-2-yl)-2-propylanilino]-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]acetamide is CCCc1ccc(-c2ncco2)cc1Nc1nc(-c2sc(N)nc2C)cs1.CCCc1ccc(-c2ncco2)cc1Nc1nc(-c2sc(NC(C)=O)nc2C)cs1.COc1ccc(S(C)(=O)=O)cc1Nc1nc(-c2sc(N)nc2C)cs1.COc1ccc(S(C)(=O)=O)cc1Nc1nc(-c2sc(NC(C)=O)nc2C)cs1.Cc1nc(C)c(-c2csc(Nc3cc(C(=O)O)ccc3OC(C)C)n2)s1.Cc1nc(C)c(-c2csc(Nc3cc(C(=O)O)ccc3OC(C)C)n2)s1.
What is the InChIKey of Bis(3-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-4-propan-2-yloxybenzoic acid);5-[2-(2-methoxy-5-methylsulfonylanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-amine;N-[5-[2-(2-methoxy-5-methylsulfonylanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]acetamide;4-methyl-5-[2-[5-(1,3-oxazol-2-yl)-2-propylanilino]-1,3-thiazol-4-yl]-1,3-thiazol-2-amine;N-[4-methyl-5-[2-[5-(1,3-oxazol-2-yl)-2-propylanilino]-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]acetamide?
The InChIKey is FKAXSELGUWCJTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O2S2.C19H19N5OS2.2C18H19N3O3S2.C17H18N4O4S3.C15H16N4O3S3/c1-4-5-14-6-7-15(19-22-8-9-28-19)10-16(14)25-20-26-17(11-29-20)18-12(2)23-21(30-18)24-13(3)27;1-3-4-12-5-6-13(17-21-7-8-25-17)9-14(12)23-19-24-15(10-26-19)16-11(2)22-18(20)27-16;2*1-9(2)24-15-6-5-12(17(22)23)7-13(15)20-18-21-14(8-25-18)16-10(3)19-11(4)26-16;1-9-15(27-17(18-9)19-10(2)22)13-8-26-16(21-13)20-12-7-11(28(4,23)24)5-6-14(12)25-3;1-8-13(24-14(16)17-8)11-7-23-15(19-11)18-10-6-9(25(3,20)21)4-5-12(10)22-2/h6-11H,4-5H2,1-3H3,(H,25,26)(H,23,24,27);5-10H,3-4H2,1-2H3,(H2,20,22)(H,23,24);2*5-9H,1-4H3,(H,20,21)(H,22,23);5-8H,1-4H3,(H,20,21)(H,18,19,22);4-7H,1-3H3,(H2,16,17)(H,18,19).
What are the key properties of Bis(3-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-4-propan-2-yloxybenzoic acid);5-[2-(2-methoxy-5-methylsulfonylanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-amine;N-[5-[2-(2-methoxy-5-methylsulfonylanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]acetamide;4-methyl-5-[2-[5-(1,3-oxazol-2-yl)-2-propylanilino]-1,3-thiazol-4-yl]-1,3-thiazol-2-amine;N-[4-methyl-5-[2-[5-(1,3-oxazol-2-yl)-2-propylanilino]-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]acetamide?
Bis(3-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-4-propan-2-yloxybenzoic acid);5-[2-(2-methoxy-5-methylsulfonylanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-amine;N-[5-[2-(2-methoxy-5-methylsulfonylanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]acetamide;4-methyl-5-[2-[5-(1,3-oxazol-2-yl)-2-propylanilino]-1,3-thiazol-4-yl]-1,3-thiazol-2-amine;N-[4-methyl-5-[2-[5-(1,3-oxazol-2-yl)-2-propylanilino]-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]acetamide has a molecular weight of 2451.17 g/mol, XLogP of 28.62, 36 rotatable bonds, 12 hydrogen bond donors, and 48 hydrogen bond acceptors.
Where does this data come from?
All data for Bis(3-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-4-propan-2-yloxybenzoic acid);5-[2-(2-methoxy-5-methylsulfonylanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-amine;N-[5-[2-(2-methoxy-5-methylsulfonylanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]acetamide;4-methyl-5-[2-[5-(1,3-oxazol-2-yl)-2-propylanilino]-1,3-thiazol-4-yl]-1,3-thiazol-2-amine;N-[4-methyl-5-[2-[5-(1,3-oxazol-2-yl)-2-propylanilino]-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 158055891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 158055891 — identifiers, structure, computed properties (public domain)
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