N-benzyl-2-(pyridin-2-ylmethyl)-1,3-thiazole-4-carboxamide;N-benzyl-2-(pyridin-4-ylmethyl)-1,3-thiazole-4-carboxamide;N-benzyl-2-(pyrimidin-4-ylmethyl)-1,3-thiazole-4-carboxamide;N,2-dibenzyl-1,3-thiazole-4-carboxamide;N-[(4-methylphenyl)methyl]-2-(pyrimidin-4-ylmethyl)-1,3-thiazole-4-carboxamide
C85H76N16O5S5 — CID 159420920
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACN-benzyl-2-(pyridin-2-ylmethyl)-1,3-thiazole-4-carboxamide;N-benzyl-2-(pyridin-4-ylmethyl)-1,3-thiazole-4-carboxamide;N-benzyl-2-(pyrimidin-4-ylmethyl)-1,3-thiazole-4-carboxamide;N,2-dibenzyl-1,3-thiazole-4-carboxamide;N-[(4-methylphenyl)methyl]-2-(pyrimidin-4-ylmethyl)-1,3-thiazole-4-carboxamide
SMILESCc1ccc(CNC(=O)c2csc(Cc3ccncn3)n2)cc1.O=C(NCc1ccccc1)c1csc(Cc2ccccc2)n1.O=C(NCc1ccccc1)c1csc(Cc2ccccn2)n1.O=C(NCc1ccccc1)c1csc(Cc2ccncc2)n1.O=C(NCc1ccccc1)c1csc(Cc2ccncn2)n1
InChIInChI=1S/C18H16N2OS.C17H16N4OS.2C17H15N3OS.C16H14N4OS/c21-18(19-12-15-9-5-2-6-10-15)16-13-22-17(20-16)11-14-7-3-1-4-8-14;1-12-2-4-13(5-3-12)9-19-17(22)15-10-23-16(21-15)8-14-6-7-18-11-20-14;21-17(19-11-13-6-2-1-3-7-13)15-12-22-16(20-15)10-14-8-4-5-9-18-14;21-17(19-11-14-4-2-1-3-5-14)15-12-22-16(20-15)10-13-6-8-18-9-7-13;21-16(18-9-12-4-2-1-3-5-12)14-10-22-15(20-14)8-13-6-7-17-11-19-13/h1-10,13H,11-12H2,(H,19,21);2-7,10-11H,8-9H2,1H3,(H,19,22);2*1-9,12H,10-11H2,(H,19,21);1-7,10-11H,8-9H2,(H,18,21)
InChIKeyLPTHBZJWPWFGCX-UHFFFAOYSA-N
MW1561.98 g/mol
LogP15.00
Rot. Bonds25
About N-benzyl-2-(pyridin-2-ylmethyl)-1,3-thiazole-4-carboxamide;N-benzyl-2-(pyridin-4-ylmethyl)-1,3-thiazole-4-carboxamide;N-benzyl-2-(pyrimidin-4-ylmethyl)-1,3-thiazole-4-carboxamide;N,2-dibenzyl-1,3-thiazole-4-carboxamide;N-[(4-methylphenyl)methyl]-2-(pyrimidin-4-ylmethyl)-1,3-thiazole-4-carboxamide
N-benzyl-2-(pyridin-2-ylmethyl)-1,3-thiazole-4-carboxamide;N-benzyl-2-(pyridin-4-ylmethyl)-1,3-thiazole-4-carboxamide;N-benzyl-2-(pyrimidin-4-ylmethyl)-1,3-thiazole-4-carboxamide;N,2-dibenzyl-1,3-thiazole-4-carboxamide;N-[(4-methylphenyl)methyl]-2-(pyrimidin-4-ylmethyl)-1,3-thiazole-4-carboxamide (PubChem CID 159420920) has the molecular formula C85H76N16O5S5 and a molecular weight of 1561.98 g/mol. Its IUPAC name is N-benzyl-2-(pyridin-2-ylmethyl)-1,3-thiazole-4-carboxamide;N-benzyl-2-(pyridin-4-ylmethyl)-1,3-thiazole-4-carboxamide;N-benzyl-2-(pyrimidin-4-ylmethyl)-1,3-thiazole-4-carboxamide;N,2-dibenzyl-1,3-thiazole-4-carboxamide;N-[(4-methylphenyl)methyl]-2-(pyrimidin-4-ylmethyl)-1,3-thiazole-4-carboxamide.
Molecular Properties
| Compound Name | N-benzyl-2-(pyridin-2-ylmethyl)-1,3-thiazole-4-carboxamide;N-benzyl-2-(pyridin-4-ylmethyl)-1,3-thiazole-4-carboxamide;N-benzyl-2-(pyrimidin-4-ylmethyl)-1,3-thiazole-4-carboxamide;N,2-dibenzyl-1,3-thiazole-4-carboxamide;N-[(4-methylphenyl)methyl]-2-(pyrimidin-4-ylmethyl)-1,3-thiazole-4-carboxamide |
|---|---|
| PubChem CID | 159420920 |
| Molecular Formula | C85H76N16O5S5 |
| Molecular Weight | 1561.98 g/mol |
| Exact Mass | 1560.48 |
| IUPAC Name | N-benzyl-2-(pyridin-2-ylmethyl)-1,3-thiazole-4-carboxamide;N-benzyl-2-(pyridin-4-ylmethyl)-1,3-thiazole-4-carboxamide;N-benzyl-2-(pyrimidin-4-ylmethyl)-1,3-thiazole-4-carboxamide;N,2-dibenzyl-1,3-thiazole-4-carboxamide;N-[(4-methylphenyl)methyl]-2-(pyrimidin-4-ylmethyl)-1,3-thiazole-4-carboxamide |
| SMILES | Cc1ccc(CNC(=O)c2csc(Cc3ccncn3)n2)cc1.O=C(NCc1ccccc1)c1csc(Cc2ccccc2)n1.O=C(NCc1ccccc1)c1csc(Cc2ccccn2)n1.O=C(NCc1ccccc1)c1csc(Cc2ccncc2)n1.O=C(NCc1ccccc1)c1csc(Cc2ccncn2)n1 |
| InChI | InChI=1S/C18H16N2OS.C17H16N4OS.2C17H15N3OS.C16H14N4OS/c21-18(19-12-15-9-5-2-6-10-15)16-13-22-17(20-16)11-14-7-3-1-4-8-14;1-12-2-4-13(5-3-12)9-19-17(22)15-10-23-16(21-15)8-14-6-7-18-11-20-14;21-17(19-11-13-6-2-1-3-7-13)15-12-22-16(20-15)10-14-8-4-5-9-18-14;21-17(19-11-14-4-2-1-3-5-14)15-12-22-16(20-15)10-13-6-8-18-9-7-13;21-16(18-9-12-4-2-1-3-5-12)14-10-22-15(20-14)8-13-6-7-17-11-19-13/h1-10,13H,11-12H2,(H,19,21);2-7,10-11H,8-9H2,1H3,(H,19,22);2*1-9,12H,10-11H2,(H,19,21);1-7,10-11H,8-9H2,(H,18,21) |
| InChIKey | LPTHBZJWPWFGCX-UHFFFAOYSA-N |
| XLogP | 15.00 |
| TPSA | 287.29 Ų |
| H-Bond Donors | 5 |
| H-Bond Acceptors | 21 |
| Rotatable Bonds | 25 |
| Heavy Atoms | 111 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1561.98 |
| LogP ≤ 5 | 15.00 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 21 |
Frequently Asked Questions
What is the IUPAC name of N-benzyl-2-(pyridin-2-ylmethyl)-1,3-thiazole-4-carboxamide;N-benzyl-2-(pyridin-4-ylmethyl)-1,3-thiazole-4-carboxamide;N-benzyl-2-(pyrimidin-4-ylmethyl)-1,3-thiazole-4-carboxamide;N,2-dibenzyl-1,3-thiazole-4-carboxamide;N-[(4-methylphenyl)methyl]-2-(pyrimidin-4-ylmethyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of N-benzyl-2-(pyridin-2-ylmethyl)-1,3-thiazole-4-carboxamide;N-benzyl-2-(pyridin-4-ylmethyl)-1,3-thiazole-4-carboxamide;N-benzyl-2-(pyrimidin-4-ylmethyl)-1,3-thiazole-4-carboxamide;N,2-dibenzyl-1,3-thiazole-4-carboxamide;N-[(4-methylphenyl)methyl]-2-(pyrimidin-4-ylmethyl)-1,3-thiazole-4-carboxamide (CID 159420920) is N-benzyl-2-(pyridin-2-ylmethyl)-1,3-thiazole-4-carboxamide;N-benzyl-2-(pyridin-4-ylmethyl)-1,3-thiazole-4-carboxamide;N-benzyl-2-(pyrimidin-4-ylmethyl)-1,3-thiazole-4-carboxamide;N,2-dibenzyl-1,3-thiazole-4-carboxamide;N-[(4-methylphenyl)methyl]-2-(pyrimidin-4-ylmethyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-benzyl-2-(pyridin-2-ylmethyl)-1,3-thiazole-4-carboxamide;N-benzyl-2-(pyridin-4-ylmethyl)-1,3-thiazole-4-carboxamide;N-benzyl-2-(pyrimidin-4-ylmethyl)-1,3-thiazole-4-carboxamide;N,2-dibenzyl-1,3-thiazole-4-carboxamide;N-[(4-methylphenyl)methyl]-2-(pyrimidin-4-ylmethyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-benzyl-2-(pyridin-2-ylmethyl)-1,3-thiazole-4-carboxamide;N-benzyl-2-(pyridin-4-ylmethyl)-1,3-thiazole-4-carboxamide;N-benzyl-2-(pyrimidin-4-ylmethyl)-1,3-thiazole-4-carboxamide;N,2-dibenzyl-1,3-thiazole-4-carboxamide;N-[(4-methylphenyl)methyl]-2-(pyrimidin-4-ylmethyl)-1,3-thiazole-4-carboxamide is Cc1ccc(CNC(=O)c2csc(Cc3ccncn3)n2)cc1.O=C(NCc1ccccc1)c1csc(Cc2ccccc2)n1.O=C(NCc1ccccc1)c1csc(Cc2ccccn2)n1.O=C(NCc1ccccc1)c1csc(Cc2ccncc2)n1.O=C(NCc1ccccc1)c1csc(Cc2ccncn2)n1.
What is the InChIKey of N-benzyl-2-(pyridin-2-ylmethyl)-1,3-thiazole-4-carboxamide;N-benzyl-2-(pyridin-4-ylmethyl)-1,3-thiazole-4-carboxamide;N-benzyl-2-(pyrimidin-4-ylmethyl)-1,3-thiazole-4-carboxamide;N,2-dibenzyl-1,3-thiazole-4-carboxamide;N-[(4-methylphenyl)methyl]-2-(pyrimidin-4-ylmethyl)-1,3-thiazole-4-carboxamide?
The InChIKey is LPTHBZJWPWFGCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2OS.C17H16N4OS.2C17H15N3OS.C16H14N4OS/c21-18(19-12-15-9-5-2-6-10-15)16-13-22-17(20-16)11-14-7-3-1-4-8-14;1-12-2-4-13(5-3-12)9-19-17(22)15-10-23-16(21-15)8-14-6-7-18-11-20-14;21-17(19-11-13-6-2-1-3-7-13)15-12-22-16(20-15)10-14-8-4-5-9-18-14;21-17(19-11-14-4-2-1-3-5-14)15-12-22-16(20-15)10-13-6-8-18-9-7-13;21-16(18-9-12-4-2-1-3-5-12)14-10-22-15(20-14)8-13-6-7-17-11-19-13/h1-10,13H,11-12H2,(H,19,21);2-7,10-11H,8-9H2,1H3,(H,19,22);2*1-9,12H,10-11H2,(H,19,21);1-7,10-11H,8-9H2,(H,18,21).
What are the key properties of N-benzyl-2-(pyridin-2-ylmethyl)-1,3-thiazole-4-carboxamide;N-benzyl-2-(pyridin-4-ylmethyl)-1,3-thiazole-4-carboxamide;N-benzyl-2-(pyrimidin-4-ylmethyl)-1,3-thiazole-4-carboxamide;N,2-dibenzyl-1,3-thiazole-4-carboxamide;N-[(4-methylphenyl)methyl]-2-(pyrimidin-4-ylmethyl)-1,3-thiazole-4-carboxamide?
N-benzyl-2-(pyridin-2-ylmethyl)-1,3-thiazole-4-carboxamide;N-benzyl-2-(pyridin-4-ylmethyl)-1,3-thiazole-4-carboxamide;N-benzyl-2-(pyrimidin-4-ylmethyl)-1,3-thiazole-4-carboxamide;N,2-dibenzyl-1,3-thiazole-4-carboxamide;N-[(4-methylphenyl)methyl]-2-(pyrimidin-4-ylmethyl)-1,3-thiazole-4-carboxamide has a molecular weight of 1561.98 g/mol, XLogP of 15.00, 25 rotatable bonds, 5 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-(pyridin-2-ylmethyl)-1,3-thiazole-4-carboxamide;N-benzyl-2-(pyridin-4-ylmethyl)-1,3-thiazole-4-carboxamide;N-benzyl-2-(pyrimidin-4-ylmethyl)-1,3-thiazole-4-carboxamide;N,2-dibenzyl-1,3-thiazole-4-carboxamide;N-[(4-methylphenyl)methyl]-2-(pyrimidin-4-ylmethyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 159420920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 159420920 — identifiers, structure, computed properties (public domain)
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