About N-[2-[2-[4-[(4-bromophenyl)-(2-methyltetrazol-5-yl)methyl]piperazine-1-carbonyl]-4-pyridinyl]-1,3-benzoxazol-5-yl]acetamide
N-[2-[2-[4-[(4-bromophenyl)-(2-methyltetrazol-5-yl)methyl]piperazine-1-carbonyl]-4-pyridinyl]-1,3-benzoxazol-5-yl]acetamide (PubChem CID 164610041) has the molecular formula C28H26BrN9O3
and a molecular weight of 616.48 g/mol. Its IUPAC name is N-[2-[2-[4-[(4-bromophenyl)-(2-methyltetrazol-5-yl)methyl]piperazine-1-carbonyl]-4-pyridinyl]-1,3-benzoxazol-5-yl]acetamide.
Molecular Properties
| Compound Name | N-[2-[2-[4-[(4-bromophenyl)-(2-methyltetrazol-5-yl)methyl]piperazine-1-carbonyl]-4-pyridinyl]-1,3-benzoxazol-5-yl]acetamide |
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| PubChem CID | 164610041 |
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| Molecular Formula | C28H26BrN9O3 |
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| Molecular Weight | 616.48 g/mol |
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| Exact Mass | 615.13 |
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| IUPAC Name | N-[2-[2-[4-[(4-bromophenyl)-(2-methyltetrazol-5-yl)methyl]piperazine-1-carbonyl]-4-pyridinyl]-1,3-benzoxazol-5-yl]acetamide |
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| SMILES | CC(=O)Nc1ccc2oc(-c3ccnc(C(=O)N4CCN(C(c5ccc(Br)cc5)c5nnn(C)n5)CC4)c3)nc2c1 |
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| InChI | InChI=1S/C28H26BrN9O3/c1-17(39)31-21-7-8-24-22(16-21)32-27(41-24)19-9-10-30-23(15-19)28(40)38-13-11-37(12-14-38)25(26-33-35-36(2)34-26)18-3-5-20(29)6-4-18/h3-10,15-16,25H,11-14H2,1-2H3,(H,31,39) |
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| InChIKey | ZGGUUUNNHRWEKH-UHFFFAOYSA-N |
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| XLogP | 3.68 |
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| TPSA | 135.17 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 616.48 |
| LogP ≤ 5 | 3.68 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 10 |
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Frequently Asked Questions
What is the IUPAC name of N-[2-[2-[4-[(4-bromophenyl)-(2-methyltetrazol-5-yl)methyl]piperazine-1-carbonyl]-4-pyridinyl]-1,3-benzoxazol-5-yl]acetamide?
The IUPAC name of N-[2-[2-[4-[(4-bromophenyl)-(2-methyltetrazol-5-yl)methyl]piperazine-1-carbonyl]-4-pyridinyl]-1,3-benzoxazol-5-yl]acetamide (CID 164610041) is N-[2-[2-[4-[(4-bromophenyl)-(2-methyltetrazol-5-yl)methyl]piperazine-1-carbonyl]-4-pyridinyl]-1,3-benzoxazol-5-yl]acetamide.
What is the SMILES notation for N-[2-[2-[4-[(4-bromophenyl)-(2-methyltetrazol-5-yl)methyl]piperazine-1-carbonyl]-4-pyridinyl]-1,3-benzoxazol-5-yl]acetamide?
The canonical SMILES for N-[2-[2-[4-[(4-bromophenyl)-(2-methyltetrazol-5-yl)methyl]piperazine-1-carbonyl]-4-pyridinyl]-1,3-benzoxazol-5-yl]acetamide is CC(=O)Nc1ccc2oc(-c3ccnc(C(=O)N4CCN(C(c5ccc(Br)cc5)c5nnn(C)n5)CC4)c3)nc2c1.
What is the InChIKey of N-[2-[2-[4-[(4-bromophenyl)-(2-methyltetrazol-5-yl)methyl]piperazine-1-carbonyl]-4-pyridinyl]-1,3-benzoxazol-5-yl]acetamide?
The InChIKey is ZGGUUUNNHRWEKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26BrN9O3/c1-17(39)31-21-7-8-24-22(16-21)32-27(41-24)19-9-10-30-23(15-19)28(40)38-13-11-37(12-14-38)25(26-33-35-36(2)34-26)18-3-5-20(29)6-4-18/h3-10,15-16,25H,11-14H2,1-2H3,(H,31,39).
What are the key properties of N-[2-[2-[4-[(4-bromophenyl)-(2-methyltetrazol-5-yl)methyl]piperazine-1-carbonyl]-4-pyridinyl]-1,3-benzoxazol-5-yl]acetamide?
N-[2-[2-[4-[(4-bromophenyl)-(2-methyltetrazol-5-yl)methyl]piperazine-1-carbonyl]-4-pyridinyl]-1,3-benzoxazol-5-yl]acetamide has a molecular weight of 616.48 g/mol, XLogP of 3.68, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[4-[(4-bromophenyl)-(2-methyltetrazol-5-yl)methyl]piperazine-1-carbonyl]-4-pyridinyl]-1,3-benzoxazol-5-yl]acetamide is sourced from PubChem (CID 164610041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).