About 4-[[5-(hydroxymethyl)-1,3-thiazol-4-yl]methoxymethyl]-2-methyl-N-[1-[2-(1-methylpyrazol-4-yl)quinolin-4-yl]cyclopropyl]benzamide
4-[[5-(hydroxymethyl)-1,3-thiazol-4-yl]methoxymethyl]-2-methyl-N-[1-[2-(1-methylpyrazol-4-yl)quinolin-4-yl]cyclopropyl]benzamide (PubChem CID 171792049) has the molecular formula C30H29N5O3S
and a molecular weight of 539.66 g/mol. Its IUPAC name is 4-[[5-(hydroxymethyl)-1,3-thiazol-4-yl]methoxymethyl]-2-methyl-N-[1-[2-(1-methylpyrazol-4-yl)quinolin-4-yl]cyclopropyl]benzamide.
Molecular Properties
| Compound Name | 4-[[5-(hydroxymethyl)-1,3-thiazol-4-yl]methoxymethyl]-2-methyl-N-[1-[2-(1-methylpyrazol-4-yl)quinolin-4-yl]cyclopropyl]benzamide |
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| PubChem CID | 171792049 |
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| Molecular Formula | C30H29N5O3S |
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| Molecular Weight | 539.66 g/mol |
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| Exact Mass | 539.20 |
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| IUPAC Name | 4-[[5-(hydroxymethyl)-1,3-thiazol-4-yl]methoxymethyl]-2-methyl-N-[1-[2-(1-methylpyrazol-4-yl)quinolin-4-yl]cyclopropyl]benzamide |
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| SMILES | Cc1cc(COCc2ncsc2CO)ccc1C(=O)NC1(c2cc(-c3cnn(C)c3)nc3ccccc23)CC1 |
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| InChI | InChI=1S/C30H29N5O3S/c1-19-11-20(16-38-17-27-28(15-36)39-18-31-27)7-8-22(19)29(37)34-30(9-10-30)24-12-26(21-13-32-35(2)14-21)33-25-6-4-3-5-23(24)25/h3-8,11-14,18,36H,9-10,15-17H2,1-2H3,(H,34,37) |
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| InChIKey | WRVVONSNJYYEHB-UHFFFAOYSA-N |
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| XLogP | 5.03 |
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| TPSA | 102.16 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 539.66 |
| LogP ≤ 5 | 5.03 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of 4-[[5-(hydroxymethyl)-1,3-thiazol-4-yl]methoxymethyl]-2-methyl-N-[1-[2-(1-methylpyrazol-4-yl)quinolin-4-yl]cyclopropyl]benzamide?
The IUPAC name of 4-[[5-(hydroxymethyl)-1,3-thiazol-4-yl]methoxymethyl]-2-methyl-N-[1-[2-(1-methylpyrazol-4-yl)quinolin-4-yl]cyclopropyl]benzamide (CID 171792049) is 4-[[5-(hydroxymethyl)-1,3-thiazol-4-yl]methoxymethyl]-2-methyl-N-[1-[2-(1-methylpyrazol-4-yl)quinolin-4-yl]cyclopropyl]benzamide.
What is the SMILES notation for 4-[[5-(hydroxymethyl)-1,3-thiazol-4-yl]methoxymethyl]-2-methyl-N-[1-[2-(1-methylpyrazol-4-yl)quinolin-4-yl]cyclopropyl]benzamide?
The canonical SMILES for 4-[[5-(hydroxymethyl)-1,3-thiazol-4-yl]methoxymethyl]-2-methyl-N-[1-[2-(1-methylpyrazol-4-yl)quinolin-4-yl]cyclopropyl]benzamide is Cc1cc(COCc2ncsc2CO)ccc1C(=O)NC1(c2cc(-c3cnn(C)c3)nc3ccccc23)CC1.
What is the InChIKey of 4-[[5-(hydroxymethyl)-1,3-thiazol-4-yl]methoxymethyl]-2-methyl-N-[1-[2-(1-methylpyrazol-4-yl)quinolin-4-yl]cyclopropyl]benzamide?
The InChIKey is WRVVONSNJYYEHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N5O3S/c1-19-11-20(16-38-17-27-28(15-36)39-18-31-27)7-8-22(19)29(37)34-30(9-10-30)24-12-26(21-13-32-35(2)14-21)33-25-6-4-3-5-23(24)25/h3-8,11-14,18,36H,9-10,15-17H2,1-2H3,(H,34,37).
What are the key properties of 4-[[5-(hydroxymethyl)-1,3-thiazol-4-yl]methoxymethyl]-2-methyl-N-[1-[2-(1-methylpyrazol-4-yl)quinolin-4-yl]cyclopropyl]benzamide?
4-[[5-(hydroxymethyl)-1,3-thiazol-4-yl]methoxymethyl]-2-methyl-N-[1-[2-(1-methylpyrazol-4-yl)quinolin-4-yl]cyclopropyl]benzamide has a molecular weight of 539.66 g/mol, XLogP of 5.03, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(hydroxymethyl)-1,3-thiazol-4-yl]methoxymethyl]-2-methyl-N-[1-[2-(1-methylpyrazol-4-yl)quinolin-4-yl]cyclopropyl]benzamide is sourced from PubChem (CID 171792049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).