About 3-chloro-N-[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]-5-fluoro-4-(2-hydroxyethoxy)benzamide
3-chloro-N-[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]-5-fluoro-4-(2-hydroxyethoxy)benzamide (PubChem CID 23030666) has the molecular formula C26H29Cl2FN4O3S2
and a molecular weight of 599.58 g/mol. Its IUPAC name is 3-chloro-N-[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]-5-fluoro-4-(2-hydroxyethoxy)benzamide.
Molecular Properties
| Compound Name | 3-chloro-N-[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]-5-fluoro-4-(2-hydroxyethoxy)benzamide |
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| PubChem CID | 23030666 |
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| Molecular Formula | C26H29Cl2FN4O3S2 |
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| Molecular Weight | 599.58 g/mol |
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| Exact Mass | 598.10 |
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| IUPAC Name | 3-chloro-N-[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]-5-fluoro-4-(2-hydroxyethoxy)benzamide |
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| SMILES | O=C(Nc1nc(-c2cc(Cl)cs2)c(N2CCN(C3CCCCC3)CC2)s1)c1cc(F)c(OCCO)c(Cl)c1 |
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| InChI | InChI=1S/C26H29Cl2FN4O3S2/c27-17-14-21(37-15-17)22-25(33-8-6-32(7-9-33)18-4-2-1-3-5-18)38-26(30-22)31-24(35)16-12-19(28)23(20(29)13-16)36-11-10-34/h12-15,18,34H,1-11H2,(H,30,31,35) |
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| InChIKey | UEYGZTHOXIKPQM-UHFFFAOYSA-N |
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| XLogP | 6.40 |
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| TPSA | 77.93 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 599.58 |
| LogP ≤ 5 | 6.40 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
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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]-5-fluoro-4-(2-hydroxyethoxy)benzamide?
The IUPAC name of 3-chloro-N-[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]-5-fluoro-4-(2-hydroxyethoxy)benzamide (CID 23030666) is 3-chloro-N-[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]-5-fluoro-4-(2-hydroxyethoxy)benzamide.
What is the SMILES notation for 3-chloro-N-[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]-5-fluoro-4-(2-hydroxyethoxy)benzamide?
The canonical SMILES for 3-chloro-N-[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]-5-fluoro-4-(2-hydroxyethoxy)benzamide is O=C(Nc1nc(-c2cc(Cl)cs2)c(N2CCN(C3CCCCC3)CC2)s1)c1cc(F)c(OCCO)c(Cl)c1.
What is the InChIKey of 3-chloro-N-[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]-5-fluoro-4-(2-hydroxyethoxy)benzamide?
The InChIKey is UEYGZTHOXIKPQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29Cl2FN4O3S2/c27-17-14-21(37-15-17)22-25(33-8-6-32(7-9-33)18-4-2-1-3-5-18)38-26(30-22)31-24(35)16-12-19(28)23(20(29)13-16)36-11-10-34/h12-15,18,34H,1-11H2,(H,30,31,35).
What are the key properties of 3-chloro-N-[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]-5-fluoro-4-(2-hydroxyethoxy)benzamide?
3-chloro-N-[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]-5-fluoro-4-(2-hydroxyethoxy)benzamide has a molecular weight of 599.58 g/mol, XLogP of 6.40, 8 rotatable bonds, 2 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]-5-fluoro-4-(2-hydroxyethoxy)benzamide is sourced from PubChem (CID 23030666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).