About tert-butyl 4-[3-[2-[[3-(acetamidomethyl)-2-pyridinyl]oxy]phenyl]thiophene-2-carbonyl]-3-benzylpiperazine-1-carboxylate
tert-butyl 4-[3-[2-[[3-(acetamidomethyl)-2-pyridinyl]oxy]phenyl]thiophene-2-carbonyl]-3-benzylpiperazine-1-carboxylate (PubChem CID 68983154) has the molecular formula C35H38N4O5S
and a molecular weight of 626.78 g/mol. Its IUPAC name is tert-butyl 4-[3-[2-[[3-(acetamidomethyl)-2-pyridinyl]oxy]phenyl]thiophene-2-carbonyl]-3-benzylpiperazine-1-carboxylate.
Molecular Properties
| Compound Name | tert-butyl 4-[3-[2-[[3-(acetamidomethyl)-2-pyridinyl]oxy]phenyl]thiophene-2-carbonyl]-3-benzylpiperazine-1-carboxylate |
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| PubChem CID | 68983154 |
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| Molecular Formula | C35H38N4O5S |
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| Molecular Weight | 626.78 g/mol |
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| Exact Mass | 626.26 |
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| IUPAC Name | tert-butyl 4-[3-[2-[[3-(acetamidomethyl)-2-pyridinyl]oxy]phenyl]thiophene-2-carbonyl]-3-benzylpiperazine-1-carboxylate |
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| SMILES | CC(=O)NCc1cccnc1Oc1ccccc1-c1ccsc1C(=O)N1CCN(C(=O)OC(C)(C)C)CC1Cc1ccccc1 |
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| InChI | InChI=1S/C35H38N4O5S/c1-24(40)37-22-26-13-10-17-36-32(26)43-30-15-9-8-14-28(30)29-16-20-45-31(29)33(41)39-19-18-38(34(42)44-35(2,3)4)23-27(39)21-25-11-6-5-7-12-25/h5-17,20,27H,18-19,21-23H2,1-4H3,(H,37,40) |
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| InChIKey | PIANRPFIOBYGOB-UHFFFAOYSA-N |
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| XLogP | 6.54 |
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| TPSA | 101.07 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 45 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 626.78 |
| LogP ≤ 5 | 6.54 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of tert-butyl 4-[3-[2-[[3-(acetamidomethyl)-2-pyridinyl]oxy]phenyl]thiophene-2-carbonyl]-3-benzylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-[2-[[3-(acetamidomethyl)-2-pyridinyl]oxy]phenyl]thiophene-2-carbonyl]-3-benzylpiperazine-1-carboxylate (CID 68983154) is tert-butyl 4-[3-[2-[[3-(acetamidomethyl)-2-pyridinyl]oxy]phenyl]thiophene-2-carbonyl]-3-benzylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-[2-[[3-(acetamidomethyl)-2-pyridinyl]oxy]phenyl]thiophene-2-carbonyl]-3-benzylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-[2-[[3-(acetamidomethyl)-2-pyridinyl]oxy]phenyl]thiophene-2-carbonyl]-3-benzylpiperazine-1-carboxylate is CC(=O)NCc1cccnc1Oc1ccccc1-c1ccsc1C(=O)N1CCN(C(=O)OC(C)(C)C)CC1Cc1ccccc1.
What is the InChIKey of tert-butyl 4-[3-[2-[[3-(acetamidomethyl)-2-pyridinyl]oxy]phenyl]thiophene-2-carbonyl]-3-benzylpiperazine-1-carboxylate?
The InChIKey is PIANRPFIOBYGOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38N4O5S/c1-24(40)37-22-26-13-10-17-36-32(26)43-30-15-9-8-14-28(30)29-16-20-45-31(29)33(41)39-19-18-38(34(42)44-35(2,3)4)23-27(39)21-25-11-6-5-7-12-25/h5-17,20,27H,18-19,21-23H2,1-4H3,(H,37,40).
What are the key properties of tert-butyl 4-[3-[2-[[3-(acetamidomethyl)-2-pyridinyl]oxy]phenyl]thiophene-2-carbonyl]-3-benzylpiperazine-1-carboxylate?
tert-butyl 4-[3-[2-[[3-(acetamidomethyl)-2-pyridinyl]oxy]phenyl]thiophene-2-carbonyl]-3-benzylpiperazine-1-carboxylate has a molecular weight of 626.78 g/mol, XLogP of 6.54, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-[2-[[3-(acetamidomethyl)-2-pyridinyl]oxy]phenyl]thiophene-2-carbonyl]-3-benzylpiperazine-1-carboxylate is sourced from PubChem (CID 68983154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).