2-(1-benzofuran-5-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide;2-(1-benzothiophen-2-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide;2-(1-benzothiophen-5-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide;2-(2-fluoro-5-methoxyphenyl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide;N-(4-piperazin-1-yl-3-pyridinyl)-2-thiophen-2-yl-1,3-thiazole-4-carboxamide
C100H94FN25O7S8 — CID 158828578
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC2-(1-benzofuran-5-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide;2-(1-benzothiophen-2-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide;2-(1-benzothiophen-5-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide;2-(2-fluoro-5-methoxyphenyl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide;N-(4-piperazin-1-yl-3-pyridinyl)-2-thiophen-2-yl-1,3-thiazole-4-carboxamide
SMILESCOc1ccc(F)c(-c2nc(C(=O)Nc3cnccc3N3CCNCC3)cs2)c1.O=C(Nc1cnccc1N1CCNCC1)c1csc(-c2cc3ccccc3s2)n1.O=C(Nc1cnccc1N1CCNCC1)c1csc(-c2ccc3occc3c2)n1.O=C(Nc1cnccc1N1CCNCC1)c1csc(-c2ccc3sccc3c2)n1.O=C(Nc1cnccc1N1CCNCC1)c1csc(-c2cccs2)n1
InChIInChI=1S/C21H19N5O2S.2C21H19N5OS2.C20H20FN5O2S.C17H17N5OS2/c2*27-20(24-16-12-23-5-3-18(16)26-8-6-22-7-9-26)17-13-29-21(25-17)15-1-2-19-14(11-15)4-10-28-19;27-20(24-15-12-23-6-5-17(15)26-9-7-22-8-10-26)16-13-28-21(25-16)19-11-14-3-1-2-4-18(14)29-19;1-28-13-2-3-15(21)14(10-13)20-25-17(12-29-20)19(27)24-16-11-23-5-4-18(16)26-8-6-22-7-9-26;23-16(13-11-25-17(21-13)15-2-1-9-24-15)20-12-10-19-4-3-14(12)22-7-5-18-6-8-22/h2*1-5,10-13,22H,6-9H2,(H,24,27);1-6,11-13,22H,7-10H2,(H,24,27);2-5,10-12,22H,6-9H2,1H3,(H,24,27);1-4,9-11,18H,5-8H2,(H,20,23)
InChIKeyIWTLTBXRHVKSAO-UHFFFAOYSA-N
MW2033.55 g/mol
LogP17.72
Rot. Bonds21
About 2-(1-benzofuran-5-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide;2-(1-benzothiophen-2-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide;2-(1-benzothiophen-5-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide;2-(2-fluoro-5-methoxyphenyl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide;N-(4-piperazin-1-yl-3-pyridinyl)-2-thiophen-2-yl-1,3-thiazole-4-carboxamide
2-(1-benzofuran-5-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide;2-(1-benzothiophen-2-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide;2-(1-benzothiophen-5-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide;2-(2-fluoro-5-methoxyphenyl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide;N-(4-piperazin-1-yl-3-pyridinyl)-2-thiophen-2-yl-1,3-thiazole-4-carboxamide (PubChem CID 158828578) has the molecular formula C100H94FN25O7S8 and a molecular weight of 2033.55 g/mol. Its IUPAC name is 2-(1-benzofuran-5-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide;2-(1-benzothiophen-2-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide;2-(1-benzothiophen-5-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide;2-(2-fluoro-5-methoxyphenyl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide;N-(4-piperazin-1-yl-3-pyridinyl)-2-thiophen-2-yl-1,3-thiazole-4-carboxamide.
Molecular Properties
| Compound Name | 2-(1-benzofuran-5-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide;2-(1-benzothiophen-2-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide;2-(1-benzothiophen-5-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide;2-(2-fluoro-5-methoxyphenyl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide;N-(4-piperazin-1-yl-3-pyridinyl)-2-thiophen-2-yl-1,3-thiazole-4-carboxamide |
|---|---|
| PubChem CID | 158828578 |
| Molecular Formula | C100H94FN25O7S8 |
| Molecular Weight | 2033.55 g/mol |
| Exact Mass | 2031.55 |
| IUPAC Name | 2-(1-benzofuran-5-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide;2-(1-benzothiophen-2-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide;2-(1-benzothiophen-5-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide;2-(2-fluoro-5-methoxyphenyl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide;N-(4-piperazin-1-yl-3-pyridinyl)-2-thiophen-2-yl-1,3-thiazole-4-carboxamide |
| SMILES | COc1ccc(F)c(-c2nc(C(=O)Nc3cnccc3N3CCNCC3)cs2)c1.O=C(Nc1cnccc1N1CCNCC1)c1csc(-c2cc3ccccc3s2)n1.O=C(Nc1cnccc1N1CCNCC1)c1csc(-c2ccc3occc3c2)n1.O=C(Nc1cnccc1N1CCNCC1)c1csc(-c2ccc3sccc3c2)n1.O=C(Nc1cnccc1N1CCNCC1)c1csc(-c2cccs2)n1 |
| InChI | InChI=1S/C21H19N5O2S.2C21H19N5OS2.C20H20FN5O2S.C17H17N5OS2/c2*27-20(24-16-12-23-5-3-18(16)26-8-6-22-7-9-26)17-13-29-21(25-17)15-1-2-19-14(11-15)4-10-28-19;27-20(24-15-12-23-6-5-17(15)26-9-7-22-8-10-26)16-13-28-21(25-16)19-11-14-3-1-2-4-18(14)29-19;1-28-13-2-3-15(21)14(10-13)20-25-17(12-29-20)19(27)24-16-11-23-5-4-18(16)26-8-6-22-7-9-26;23-16(13-11-25-17(21-13)15-2-1-9-24-15)20-12-10-19-4-3-14(12)22-7-5-18-6-8-22/h2*1-5,10-13,22H,6-9H2,(H,24,27);1-6,11-13,22H,7-10H2,(H,24,27);2-5,10-12,22H,6-9H2,1H3,(H,24,27);1-4,9-11,18H,5-8H2,(H,20,23) |
| InChIKey | IWTLTBXRHVKSAO-UHFFFAOYSA-N |
| XLogP | 17.72 |
| TPSA | 373.12 Ų |
| H-Bond Donors | 10 |
| H-Bond Acceptors | 35 |
| Rotatable Bonds | 21 |
| Heavy Atoms | 141 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2033.55 |
| LogP ≤ 5 | 17.72 |
| H-Bond Donors ≤ 5 | 10 |
| H-Bond Acceptors ≤ 10 | 35 |
Frequently Asked Questions
What is the IUPAC name of 2-(1-benzofuran-5-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide;2-(1-benzothiophen-2-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide;2-(1-benzothiophen-5-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide;2-(2-fluoro-5-methoxyphenyl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide;N-(4-piperazin-1-yl-3-pyridinyl)-2-thiophen-2-yl-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-(1-benzofuran-5-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide;2-(1-benzothiophen-2-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide;2-(1-benzothiophen-5-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide;2-(2-fluoro-5-methoxyphenyl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide;N-(4-piperazin-1-yl-3-pyridinyl)-2-thiophen-2-yl-1,3-thiazole-4-carboxamide (CID 158828578) is 2-(1-benzofuran-5-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide;2-(1-benzothiophen-2-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide;2-(1-benzothiophen-5-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide;2-(2-fluoro-5-methoxyphenyl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide;N-(4-piperazin-1-yl-3-pyridinyl)-2-thiophen-2-yl-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-(1-benzofuran-5-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide;2-(1-benzothiophen-2-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide;2-(1-benzothiophen-5-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide;2-(2-fluoro-5-methoxyphenyl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide;N-(4-piperazin-1-yl-3-pyridinyl)-2-thiophen-2-yl-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-(1-benzofuran-5-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide;2-(1-benzothiophen-2-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide;2-(1-benzothiophen-5-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide;2-(2-fluoro-5-methoxyphenyl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide;N-(4-piperazin-1-yl-3-pyridinyl)-2-thiophen-2-yl-1,3-thiazole-4-carboxamide is COc1ccc(F)c(-c2nc(C(=O)Nc3cnccc3N3CCNCC3)cs2)c1.O=C(Nc1cnccc1N1CCNCC1)c1csc(-c2cc3ccccc3s2)n1.O=C(Nc1cnccc1N1CCNCC1)c1csc(-c2ccc3occc3c2)n1.O=C(Nc1cnccc1N1CCNCC1)c1csc(-c2ccc3sccc3c2)n1.O=C(Nc1cnccc1N1CCNCC1)c1csc(-c2cccs2)n1.
What is the InChIKey of 2-(1-benzofuran-5-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide;2-(1-benzothiophen-2-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide;2-(1-benzothiophen-5-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide;2-(2-fluoro-5-methoxyphenyl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide;N-(4-piperazin-1-yl-3-pyridinyl)-2-thiophen-2-yl-1,3-thiazole-4-carboxamide?
The InChIKey is IWTLTBXRHVKSAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O2S.2C21H19N5OS2.C20H20FN5O2S.C17H17N5OS2/c2*27-20(24-16-12-23-5-3-18(16)26-8-6-22-7-9-26)17-13-29-21(25-17)15-1-2-19-14(11-15)4-10-28-19;27-20(24-15-12-23-6-5-17(15)26-9-7-22-8-10-26)16-13-28-21(25-16)19-11-14-3-1-2-4-18(14)29-19;1-28-13-2-3-15(21)14(10-13)20-25-17(12-29-20)19(27)24-16-11-23-5-4-18(16)26-8-6-22-7-9-26;23-16(13-11-25-17(21-13)15-2-1-9-24-15)20-12-10-19-4-3-14(12)22-7-5-18-6-8-22/h2*1-5,10-13,22H,6-9H2,(H,24,27);1-6,11-13,22H,7-10H2,(H,24,27);2-5,10-12,22H,6-9H2,1H3,(H,24,27);1-4,9-11,18H,5-8H2,(H,20,23).
What are the key properties of 2-(1-benzofuran-5-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide;2-(1-benzothiophen-2-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide;2-(1-benzothiophen-5-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide;2-(2-fluoro-5-methoxyphenyl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide;N-(4-piperazin-1-yl-3-pyridinyl)-2-thiophen-2-yl-1,3-thiazole-4-carboxamide?
2-(1-benzofuran-5-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide;2-(1-benzothiophen-2-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide;2-(1-benzothiophen-5-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide;2-(2-fluoro-5-methoxyphenyl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide;N-(4-piperazin-1-yl-3-pyridinyl)-2-thiophen-2-yl-1,3-thiazole-4-carboxamide has a molecular weight of 2033.55 g/mol, XLogP of 17.72, 21 rotatable bonds, 10 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzofuran-5-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide;2-(1-benzothiophen-2-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide;2-(1-benzothiophen-5-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide;2-(2-fluoro-5-methoxyphenyl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide;N-(4-piperazin-1-yl-3-pyridinyl)-2-thiophen-2-yl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 158828578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 158828578 — identifiers, structure, computed properties (public domain)
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