About 3-chloro-N-[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]-4-(3-hydroxypropoxy)benzamide
3-chloro-N-[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]-4-(3-hydroxypropoxy)benzamide (PubChem CID 23030577) has the molecular formula C27H32Cl2N4O3S2
and a molecular weight of 595.62 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-(3-hydroxypropoxy)benzamide.
Molecular Properties
| Compound Name | 3-chloro-N-[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]-4-(3-hydroxypropoxy)benzamide |
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| PubChem CID | 23030577 |
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| Molecular Formula | C27H32Cl2N4O3S2 |
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| Molecular Weight | 595.62 g/mol |
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| Exact Mass | 594.13 |
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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-(3-hydroxypropoxy)benzamide |
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| SMILES | O=C(Nc1nc(-c2cc(Cl)cs2)c(N2CCN(C3CCCCC3)CC2)s1)c1ccc(OCCCO)c(Cl)c1 |
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| InChI | InChI=1S/C27H32Cl2N4O3S2/c28-19-16-23(37-17-19)24-26(33-11-9-32(10-12-33)20-5-2-1-3-6-20)38-27(30-24)31-25(35)18-7-8-22(21(29)15-18)36-14-4-13-34/h7-8,15-17,20,34H,1-6,9-14H2,(H,30,31,35) |
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| InChIKey | YGNDYWDSEWSGGK-UHFFFAOYSA-N |
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| XLogP | 6.65 |
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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 | 9 |
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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 | 595.62 |
| LogP ≤ 5 | 6.65 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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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-(3-hydroxypropoxy)benzamide?
The IUPAC name of 3-chloro-N-[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]-4-(3-hydroxypropoxy)benzamide (CID 23030577) is 3-chloro-N-[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]-4-(3-hydroxypropoxy)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]-4-(3-hydroxypropoxy)benzamide?
The canonical SMILES for 3-chloro-N-[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]-4-(3-hydroxypropoxy)benzamide is O=C(Nc1nc(-c2cc(Cl)cs2)c(N2CCN(C3CCCCC3)CC2)s1)c1ccc(OCCCO)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]-4-(3-hydroxypropoxy)benzamide?
The InChIKey is YGNDYWDSEWSGGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32Cl2N4O3S2/c28-19-16-23(37-17-19)24-26(33-11-9-32(10-12-33)20-5-2-1-3-6-20)38-27(30-24)31-25(35)18-7-8-22(21(29)15-18)36-14-4-13-34/h7-8,15-17,20,34H,1-6,9-14H2,(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]-4-(3-hydroxypropoxy)benzamide?
3-chloro-N-[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]-4-(3-hydroxypropoxy)benzamide has a molecular weight of 595.62 g/mol, XLogP of 6.65, 9 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]-4-(3-hydroxypropoxy)benzamide is sourced from PubChem (CID 23030577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).