2-methyl-N-[6-[[(1R,3S)-3-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]cyclopentyl]methyl]pyridazin-3-yl]propanamide;2-methyl-N-[6-[[3-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]cyclopentyl]methyl]pyridazin-3-yl]propanamide;N-[5-[3-[[6-(2-oxobutyl)pyridazin-3-yl]methyl]cyclobutyl]-1,3,4-thiadiazol-2-yl]-2-pyridin-2-ylacetamide;N-[6-[[(1R,3S)-3-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]cyclopentyl]methyl]pyridazin-3-yl]propanamide
C90H103N27O8S4 — CID 160597246
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC2-methyl-N-[6-[[(1R,3S)-3-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]cyclopentyl]methyl]pyridazin-3-yl]propanamide;2-methyl-N-[6-[[3-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]cyclopentyl]methyl]pyridazin-3-yl]propanamide;N-[5-[3-[[6-(2-oxobutyl)pyridazin-3-yl]methyl]cyclobutyl]-1,3,4-thiadiazol-2-yl]-2-pyridin-2-ylacetamide;N-[6-[[(1R,3S)-3-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]cyclopentyl]methyl]pyridazin-3-yl]propanamide
SMILESCC(C)C(=O)Nc1ccc(CC2CCC(c3nnc(NC(=O)Cc4ccccn4)s3)C2)nn1.CC(C)C(=O)Nc1ccc(C[C@@H]2CC[C@H](c3nnc(NC(=O)Cc4ccccn4)s3)C2)nn1.CCC(=O)Cc1ccc(CC2CC(c3nnc(NC(=O)Cc4ccccn4)s3)C2)nn1.CCC(=O)Nc1ccc(C[C@@H]2CC[C@H](c3nnc(NC(=O)Cc4ccccn4)s3)C2)nn1
InChIInChI=1S/2C23H27N7O2S.C22H25N7O2S.C22H24N6O2S/c2*1-14(2)21(32)25-19-9-8-18(27-28-19)12-15-6-7-16(11-15)22-29-30-23(33-22)26-20(31)13-17-5-3-4-10-24-17;1-2-19(30)24-18-9-8-17(26-27-18)12-14-6-7-15(11-14)21-28-29-22(32-21)25-20(31)13-16-5-3-4-10-23-16;1-2-19(29)12-18-7-6-17(25-26-18)11-14-9-15(10-14)21-27-28-22(31-21)24-20(30)13-16-5-3-4-8-23-16/h2*3-5,8-10,14-16H,6-7,11-13H2,1-2H3,(H,25,28,32)(H,26,30,31);3-5,8-10,14-15H,2,6-7,11-13H2,1H3,(H,24,27,30)(H,25,29,31);3-8,14-15H,2,9-13H2,1H3,(H,24,28,30)/t15-,16+;;14-,15+;/m1.1./s1
InChIKeyRDUHCWUUSWMLCT-KIKQDTQDSA-N
MW1819.26 g/mol
LogP13.79
Rot. Bonds33
About 2-methyl-N-[6-[[(1R,3S)-3-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]cyclopentyl]methyl]pyridazin-3-yl]propanamide;2-methyl-N-[6-[[3-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]cyclopentyl]methyl]pyridazin-3-yl]propanamide;N-[5-[3-[[6-(2-oxobutyl)pyridazin-3-yl]methyl]cyclobutyl]-1,3,4-thiadiazol-2-yl]-2-pyridin-2-ylacetamide;N-[6-[[(1R,3S)-3-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]cyclopentyl]methyl]pyridazin-3-yl]propanamide
2-methyl-N-[6-[[(1R,3S)-3-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]cyclopentyl]methyl]pyridazin-3-yl]propanamide;2-methyl-N-[6-[[3-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]cyclopentyl]methyl]pyridazin-3-yl]propanamide;N-[5-[3-[[6-(2-oxobutyl)pyridazin-3-yl]methyl]cyclobutyl]-1,3,4-thiadiazol-2-yl]-2-pyridin-2-ylacetamide;N-[6-[[(1R,3S)-3-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]cyclopentyl]methyl]pyridazin-3-yl]propanamide (PubChem CID 160597246) has the molecular formula C90H103N27O8S4 and a molecular weight of 1819.26 g/mol. Its IUPAC name is 2-methyl-N-[6-[[(1R,3S)-3-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]cyclopentyl]methyl]pyridazin-3-yl]propanamide;2-methyl-N-[6-[[3-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]cyclopentyl]methyl]pyridazin-3-yl]propanamide;N-[5-[3-[[6-(2-oxobutyl)pyridazin-3-yl]methyl]cyclobutyl]-1,3,4-thiadiazol-2-yl]-2-pyridin-2-ylacetamide;N-[6-[[(1R,3S)-3-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]cyclopentyl]methyl]pyridazin-3-yl]propanamide.
Molecular Properties
| Compound Name | 2-methyl-N-[6-[[(1R,3S)-3-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]cyclopentyl]methyl]pyridazin-3-yl]propanamide;2-methyl-N-[6-[[3-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]cyclopentyl]methyl]pyridazin-3-yl]propanamide;N-[5-[3-[[6-(2-oxobutyl)pyridazin-3-yl]methyl]cyclobutyl]-1,3,4-thiadiazol-2-yl]-2-pyridin-2-ylacetamide;N-[6-[[(1R,3S)-3-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]cyclopentyl]methyl]pyridazin-3-yl]propanamide |
|---|---|
| PubChem CID | 160597246 |
| Molecular Formula | C90H103N27O8S4 |
| Molecular Weight | 1819.26 g/mol |
| Exact Mass | 1817.74 |
| IUPAC Name | 2-methyl-N-[6-[[(1R,3S)-3-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]cyclopentyl]methyl]pyridazin-3-yl]propanamide;2-methyl-N-[6-[[3-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]cyclopentyl]methyl]pyridazin-3-yl]propanamide;N-[5-[3-[[6-(2-oxobutyl)pyridazin-3-yl]methyl]cyclobutyl]-1,3,4-thiadiazol-2-yl]-2-pyridin-2-ylacetamide;N-[6-[[(1R,3S)-3-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]cyclopentyl]methyl]pyridazin-3-yl]propanamide |
| SMILES | CC(C)C(=O)Nc1ccc(CC2CCC(c3nnc(NC(=O)Cc4ccccn4)s3)C2)nn1.CC(C)C(=O)Nc1ccc(C[C@@H]2CC[C@H](c3nnc(NC(=O)Cc4ccccn4)s3)C2)nn1.CCC(=O)Cc1ccc(CC2CC(c3nnc(NC(=O)Cc4ccccn4)s3)C2)nn1.CCC(=O)Nc1ccc(C[C@@H]2CC[C@H](c3nnc(NC(=O)Cc4ccccn4)s3)C2)nn1 |
| InChI | InChI=1S/2C23H27N7O2S.C22H25N7O2S.C22H24N6O2S/c2*1-14(2)21(32)25-19-9-8-18(27-28-19)12-15-6-7-16(11-15)22-29-30-23(33-22)26-20(31)13-17-5-3-4-10-24-17;1-2-19(30)24-18-9-8-17(26-27-18)12-14-6-7-15(11-14)21-28-29-22(32-21)25-20(31)13-16-5-3-4-10-23-16;1-2-19(29)12-18-7-6-17(25-26-18)11-14-9-15(10-14)21-27-28-22(31-21)24-20(30)13-16-5-3-4-8-23-16/h2*3-5,8-10,14-16H,6-7,11-13H2,1-2H3,(H,25,28,32)(H,26,30,31);3-5,8-10,14-15H,2,6-7,11-13H2,1H3,(H,24,27,30)(H,25,29,31);3-8,14-15H,2,9-13H2,1H3,(H,24,28,30)/t15-,16+;;14-,15+;/m1.1./s1 |
| InChIKey | RDUHCWUUSWMLCT-KIKQDTQDSA-N |
| XLogP | 13.79 |
| TPSA | 478.57 Ų |
| H-Bond Donors | 7 |
| H-Bond Acceptors | 32 |
| Rotatable Bonds | 33 |
| Heavy Atoms | 129 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1819.26 |
| LogP ≤ 5 | 13.79 |
| H-Bond Donors ≤ 5 | 7 |
| H-Bond Acceptors ≤ 10 | 32 |
Frequently Asked Questions
What is the IUPAC name of 2-methyl-N-[6-[[(1R,3S)-3-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]cyclopentyl]methyl]pyridazin-3-yl]propanamide;2-methyl-N-[6-[[3-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]cyclopentyl]methyl]pyridazin-3-yl]propanamide;N-[5-[3-[[6-(2-oxobutyl)pyridazin-3-yl]methyl]cyclobutyl]-1,3,4-thiadiazol-2-yl]-2-pyridin-2-ylacetamide;N-[6-[[(1R,3S)-3-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]cyclopentyl]methyl]pyridazin-3-yl]propanamide?
The IUPAC name of 2-methyl-N-[6-[[(1R,3S)-3-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]cyclopentyl]methyl]pyridazin-3-yl]propanamide;2-methyl-N-[6-[[3-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]cyclopentyl]methyl]pyridazin-3-yl]propanamide;N-[5-[3-[[6-(2-oxobutyl)pyridazin-3-yl]methyl]cyclobutyl]-1,3,4-thiadiazol-2-yl]-2-pyridin-2-ylacetamide;N-[6-[[(1R,3S)-3-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]cyclopentyl]methyl]pyridazin-3-yl]propanamide (CID 160597246) is 2-methyl-N-[6-[[(1R,3S)-3-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]cyclopentyl]methyl]pyridazin-3-yl]propanamide;2-methyl-N-[6-[[3-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]cyclopentyl]methyl]pyridazin-3-yl]propanamide;N-[5-[3-[[6-(2-oxobutyl)pyridazin-3-yl]methyl]cyclobutyl]-1,3,4-thiadiazol-2-yl]-2-pyridin-2-ylacetamide;N-[6-[[(1R,3S)-3-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]cyclopentyl]methyl]pyridazin-3-yl]propanamide.
What is the SMILES notation for 2-methyl-N-[6-[[(1R,3S)-3-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]cyclopentyl]methyl]pyridazin-3-yl]propanamide;2-methyl-N-[6-[[3-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]cyclopentyl]methyl]pyridazin-3-yl]propanamide;N-[5-[3-[[6-(2-oxobutyl)pyridazin-3-yl]methyl]cyclobutyl]-1,3,4-thiadiazol-2-yl]-2-pyridin-2-ylacetamide;N-[6-[[(1R,3S)-3-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]cyclopentyl]methyl]pyridazin-3-yl]propanamide?
The canonical SMILES for 2-methyl-N-[6-[[(1R,3S)-3-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]cyclopentyl]methyl]pyridazin-3-yl]propanamide;2-methyl-N-[6-[[3-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]cyclopentyl]methyl]pyridazin-3-yl]propanamide;N-[5-[3-[[6-(2-oxobutyl)pyridazin-3-yl]methyl]cyclobutyl]-1,3,4-thiadiazol-2-yl]-2-pyridin-2-ylacetamide;N-[6-[[(1R,3S)-3-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]cyclopentyl]methyl]pyridazin-3-yl]propanamide is CC(C)C(=O)Nc1ccc(CC2CCC(c3nnc(NC(=O)Cc4ccccn4)s3)C2)nn1.CC(C)C(=O)Nc1ccc(C[C@@H]2CC[C@H](c3nnc(NC(=O)Cc4ccccn4)s3)C2)nn1.CCC(=O)Cc1ccc(CC2CC(c3nnc(NC(=O)Cc4ccccn4)s3)C2)nn1.CCC(=O)Nc1ccc(C[C@@H]2CC[C@H](c3nnc(NC(=O)Cc4ccccn4)s3)C2)nn1.
What is the InChIKey of 2-methyl-N-[6-[[(1R,3S)-3-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]cyclopentyl]methyl]pyridazin-3-yl]propanamide;2-methyl-N-[6-[[3-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]cyclopentyl]methyl]pyridazin-3-yl]propanamide;N-[5-[3-[[6-(2-oxobutyl)pyridazin-3-yl]methyl]cyclobutyl]-1,3,4-thiadiazol-2-yl]-2-pyridin-2-ylacetamide;N-[6-[[(1R,3S)-3-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]cyclopentyl]methyl]pyridazin-3-yl]propanamide?
The InChIKey is RDUHCWUUSWMLCT-KIKQDTQDSA-N. The full InChI is InChI=1S/2C23H27N7O2S.C22H25N7O2S.C22H24N6O2S/c2*1-14(2)21(32)25-19-9-8-18(27-28-19)12-15-6-7-16(11-15)22-29-30-23(33-22)26-20(31)13-17-5-3-4-10-24-17;1-2-19(30)24-18-9-8-17(26-27-18)12-14-6-7-15(11-14)21-28-29-22(32-21)25-20(31)13-16-5-3-4-10-23-16;1-2-19(29)12-18-7-6-17(25-26-18)11-14-9-15(10-14)21-27-28-22(31-21)24-20(30)13-16-5-3-4-8-23-16/h2*3-5,8-10,14-16H,6-7,11-13H2,1-2H3,(H,25,28,32)(H,26,30,31);3-5,8-10,14-15H,2,6-7,11-13H2,1H3,(H,24,27,30)(H,25,29,31);3-8,14-15H,2,9-13H2,1H3,(H,24,28,30)/t15-,16+;;14-,15+;/m1.1./s1.
What are the key properties of 2-methyl-N-[6-[[(1R,3S)-3-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]cyclopentyl]methyl]pyridazin-3-yl]propanamide;2-methyl-N-[6-[[3-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]cyclopentyl]methyl]pyridazin-3-yl]propanamide;N-[5-[3-[[6-(2-oxobutyl)pyridazin-3-yl]methyl]cyclobutyl]-1,3,4-thiadiazol-2-yl]-2-pyridin-2-ylacetamide;N-[6-[[(1R,3S)-3-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]cyclopentyl]methyl]pyridazin-3-yl]propanamide?
2-methyl-N-[6-[[(1R,3S)-3-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]cyclopentyl]methyl]pyridazin-3-yl]propanamide;2-methyl-N-[6-[[3-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]cyclopentyl]methyl]pyridazin-3-yl]propanamide;N-[5-[3-[[6-(2-oxobutyl)pyridazin-3-yl]methyl]cyclobutyl]-1,3,4-thiadiazol-2-yl]-2-pyridin-2-ylacetamide;N-[6-[[(1R,3S)-3-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]cyclopentyl]methyl]pyridazin-3-yl]propanamide has a molecular weight of 1819.26 g/mol, XLogP of 13.79, 33 rotatable bonds, 7 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[6-[[(1R,3S)-3-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]cyclopentyl]methyl]pyridazin-3-yl]propanamide;2-methyl-N-[6-[[3-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]cyclopentyl]methyl]pyridazin-3-yl]propanamide;N-[5-[3-[[6-(2-oxobutyl)pyridazin-3-yl]methyl]cyclobutyl]-1,3,4-thiadiazol-2-yl]-2-pyridin-2-ylacetamide;N-[6-[[(1R,3S)-3-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]cyclopentyl]methyl]pyridazin-3-yl]propanamide is sourced from PubChem (CID 160597246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 160597246 — identifiers, structure, computed properties (public domain)
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