About 2-[4-[[6-chloro-5-(cyclopropylmethoxy)-1H-benzimidazol-2-yl]methyl]-1-oxophthalazin-2-yl]-N-methylsulfanylacetamide
2-[4-[[6-chloro-5-(cyclopropylmethoxy)-1H-benzimidazol-2-yl]methyl]-1-oxophthalazin-2-yl]-N-methylsulfanylacetamide (PubChem CID 166812727) has the molecular formula C23H22ClN5O3S
and a molecular weight of 483.98 g/mol. Its IUPAC name is 2-[4-[[6-chloro-5-(cyclopropylmethoxy)-1H-benzimidazol-2-yl]methyl]-1-oxophthalazin-2-yl]-N-methylsulfanylacetamide.
Molecular Properties
| Compound Name | 2-[4-[[6-chloro-5-(cyclopropylmethoxy)-1H-benzimidazol-2-yl]methyl]-1-oxophthalazin-2-yl]-N-methylsulfanylacetamide |
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| PubChem CID | 166812727 |
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| Molecular Formula | C23H22ClN5O3S |
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| Molecular Weight | 483.98 g/mol |
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| Exact Mass | 483.11 |
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| IUPAC Name | 2-[4-[[6-chloro-5-(cyclopropylmethoxy)-1H-benzimidazol-2-yl]methyl]-1-oxophthalazin-2-yl]-N-methylsulfanylacetamide |
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| SMILES | CSNC(=O)Cn1nc(Cc2nc3cc(OCC4CC4)c(Cl)cc3[nH]2)c2ccccc2c1=O |
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| InChI | InChI=1S/C23H22ClN5O3S/c1-33-28-22(30)11-29-23(31)15-5-3-2-4-14(15)17(27-29)10-21-25-18-8-16(24)20(9-19(18)26-21)32-12-13-6-7-13/h2-5,8-9,13H,6-7,10-12H2,1H3,(H,25,26)(H,28,30) |
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| InChIKey | CQMTTXMGUUWCEX-UHFFFAOYSA-N |
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| XLogP | 3.70 |
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| TPSA | 101.90 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 33 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 483.98 |
| LogP ≤ 5 | 3.70 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[4-[[6-chloro-5-(cyclopropylmethoxy)-1H-benzimidazol-2-yl]methyl]-1-oxophthalazin-2-yl]-N-methylsulfanylacetamide?
The IUPAC name of 2-[4-[[6-chloro-5-(cyclopropylmethoxy)-1H-benzimidazol-2-yl]methyl]-1-oxophthalazin-2-yl]-N-methylsulfanylacetamide (CID 166812727) is 2-[4-[[6-chloro-5-(cyclopropylmethoxy)-1H-benzimidazol-2-yl]methyl]-1-oxophthalazin-2-yl]-N-methylsulfanylacetamide.
What is the SMILES notation for 2-[4-[[6-chloro-5-(cyclopropylmethoxy)-1H-benzimidazol-2-yl]methyl]-1-oxophthalazin-2-yl]-N-methylsulfanylacetamide?
The canonical SMILES for 2-[4-[[6-chloro-5-(cyclopropylmethoxy)-1H-benzimidazol-2-yl]methyl]-1-oxophthalazin-2-yl]-N-methylsulfanylacetamide is CSNC(=O)Cn1nc(Cc2nc3cc(OCC4CC4)c(Cl)cc3[nH]2)c2ccccc2c1=O.
What is the InChIKey of 2-[4-[[6-chloro-5-(cyclopropylmethoxy)-1H-benzimidazol-2-yl]methyl]-1-oxophthalazin-2-yl]-N-methylsulfanylacetamide?
The InChIKey is CQMTTXMGUUWCEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN5O3S/c1-33-28-22(30)11-29-23(31)15-5-3-2-4-14(15)17(27-29)10-21-25-18-8-16(24)20(9-19(18)26-21)32-12-13-6-7-13/h2-5,8-9,13H,6-7,10-12H2,1H3,(H,25,26)(H,28,30).
What are the key properties of 2-[4-[[6-chloro-5-(cyclopropylmethoxy)-1H-benzimidazol-2-yl]methyl]-1-oxophthalazin-2-yl]-N-methylsulfanylacetamide?
2-[4-[[6-chloro-5-(cyclopropylmethoxy)-1H-benzimidazol-2-yl]methyl]-1-oxophthalazin-2-yl]-N-methylsulfanylacetamide has a molecular weight of 483.98 g/mol, XLogP of 3.70, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[6-chloro-5-(cyclopropylmethoxy)-1H-benzimidazol-2-yl]methyl]-1-oxophthalazin-2-yl]-N-methylsulfanylacetamide is sourced from PubChem (CID 166812727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).