About 3-chloro-N-[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]-4-(4-cyanopiperidin-1-yl)-5-fluorobenzamide
3-chloro-N-[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]-4-(4-cyanopiperidin-1-yl)-5-fluorobenzamide (PubChem CID 23030629) has the molecular formula C30H33Cl2FN6OS2
and a molecular weight of 647.67 g/mol. Its IUPAC name is 3-chloro-N-[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]-4-(4-cyanopiperidin-1-yl)-5-fluorobenzamide.
Molecular Properties
| Compound Name | 3-chloro-N-[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]-4-(4-cyanopiperidin-1-yl)-5-fluorobenzamide |
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| PubChem CID | 23030629 |
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| Molecular Formula | C30H33Cl2FN6OS2 |
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| Molecular Weight | 647.67 g/mol |
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| Exact Mass | 646.15 |
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| IUPAC Name | 3-chloro-N-[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]-4-(4-cyanopiperidin-1-yl)-5-fluorobenzamide |
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| SMILES | N#CC1CCN(c2c(F)cc(C(=O)Nc3nc(-c4cc(Cl)cs4)c(N4CCN(C5CCCCC5)CC4)s3)cc2Cl)CC1 |
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| InChI | InChI=1S/C30H33Cl2FN6OS2/c31-21-16-25(41-18-21)26-29(39-12-10-37(11-13-39)22-4-2-1-3-5-22)42-30(35-26)36-28(40)20-14-23(32)27(24(33)15-20)38-8-6-19(17-34)7-9-38/h14-16,18-19,22H,1-13H2,(H,35,36,40) |
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| InChIKey | MGIFWKIPELGDRS-UHFFFAOYSA-N |
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| XLogP | 7.76 |
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| TPSA | 75.50 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 647.67 |
| LogP ≤ 5 | 7.76 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
Analyze 3-chloro-N-[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]-4-(4-cyanopiperidin-1-yl)-5-fluorobenzamide with MolForge
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Frequently Asked Questions
What is the IUPAC name of 3-chloro-N-[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]-4-(4-cyanopiperidin-1-yl)-5-fluorobenzamide?
The IUPAC name of 3-chloro-N-[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]-4-(4-cyanopiperidin-1-yl)-5-fluorobenzamide (CID 23030629) is 3-chloro-N-[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]-4-(4-cyanopiperidin-1-yl)-5-fluorobenzamide.
What is the SMILES notation for 3-chloro-N-[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]-4-(4-cyanopiperidin-1-yl)-5-fluorobenzamide?
The canonical SMILES for 3-chloro-N-[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]-4-(4-cyanopiperidin-1-yl)-5-fluorobenzamide is N#CC1CCN(c2c(F)cc(C(=O)Nc3nc(-c4cc(Cl)cs4)c(N4CCN(C5CCCCC5)CC4)s3)cc2Cl)CC1.
What is the InChIKey of 3-chloro-N-[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]-4-(4-cyanopiperidin-1-yl)-5-fluorobenzamide?
The InChIKey is MGIFWKIPELGDRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33Cl2FN6OS2/c31-21-16-25(41-18-21)26-29(39-12-10-37(11-13-39)22-4-2-1-3-5-22)42-30(35-26)36-28(40)20-14-23(32)27(24(33)15-20)38-8-6-19(17-34)7-9-38/h14-16,18-19,22H,1-13H2,(H,35,36,40).
What are the key properties of 3-chloro-N-[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]-4-(4-cyanopiperidin-1-yl)-5-fluorobenzamide?
3-chloro-N-[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]-4-(4-cyanopiperidin-1-yl)-5-fluorobenzamide has a molecular weight of 647.67 g/mol, XLogP of 7.76, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]-4-(4-cyanopiperidin-1-yl)-5-fluorobenzamide is sourced from PubChem (CID 23030629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).