About 3-bromo-N-[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]-4-(2-hydroxyethoxy)benzamide
3-bromo-N-[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]-4-(2-hydroxyethoxy)benzamide (PubChem CID 23030557) has the molecular formula C26H30BrClN4O3S2
and a molecular weight of 626.04 g/mol. Its IUPAC name is 3-bromo-N-[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]-4-(2-hydroxyethoxy)benzamide.
Molecular Properties
| Compound Name | 3-bromo-N-[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]-4-(2-hydroxyethoxy)benzamide |
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| PubChem CID | 23030557 |
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| Molecular Formula | C26H30BrClN4O3S2 |
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| Molecular Weight | 626.04 g/mol |
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| Exact Mass | 624.06 |
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| IUPAC Name | 3-bromo-N-[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]-4-(2-hydroxyethoxy)benzamide |
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| SMILES | O=C(Nc1nc(-c2cc(Cl)cs2)c(N2CCN(C3CCCCC3)CC2)s1)c1ccc(OCCO)c(Br)c1 |
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| InChI | InChI=1S/C26H30BrClN4O3S2/c27-20-14-17(6-7-21(20)35-13-12-33)24(34)30-26-29-23(22-15-18(28)16-36-22)25(37-26)32-10-8-31(9-11-32)19-4-2-1-3-5-19/h6-7,14-16,19,33H,1-5,8-13H2,(H,29,30,34) |
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| InChIKey | OINYHPLPKASPLN-UHFFFAOYSA-N |
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| XLogP | 6.37 |
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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 | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 626.04 |
| LogP ≤ 5 | 6.37 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of 3-bromo-N-[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]-4-(2-hydroxyethoxy)benzamide?
The IUPAC name of 3-bromo-N-[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]-4-(2-hydroxyethoxy)benzamide (CID 23030557) is 3-bromo-N-[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]-4-(2-hydroxyethoxy)benzamide.
What is the SMILES notation for 3-bromo-N-[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]-4-(2-hydroxyethoxy)benzamide?
The canonical SMILES for 3-bromo-N-[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]-4-(2-hydroxyethoxy)benzamide is O=C(Nc1nc(-c2cc(Cl)cs2)c(N2CCN(C3CCCCC3)CC2)s1)c1ccc(OCCO)c(Br)c1.
What is the InChIKey of 3-bromo-N-[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]-4-(2-hydroxyethoxy)benzamide?
The InChIKey is OINYHPLPKASPLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30BrClN4O3S2/c27-20-14-17(6-7-21(20)35-13-12-33)24(34)30-26-29-23(22-15-18(28)16-36-22)25(37-26)32-10-8-31(9-11-32)19-4-2-1-3-5-19/h6-7,14-16,19,33H,1-5,8-13H2,(H,29,30,34).
What are the key properties of 3-bromo-N-[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]-4-(2-hydroxyethoxy)benzamide?
3-bromo-N-[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]-4-(2-hydroxyethoxy)benzamide has a molecular weight of 626.04 g/mol, XLogP of 6.37, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]-4-(2-hydroxyethoxy)benzamide is sourced from PubChem (CID 23030557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).