About [1-[2-[[5-[4-(hydroxymethyl)piperidin-1-yl]thiophene-2-carbonyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
[1-[2-[[5-[4-(hydroxymethyl)piperidin-1-yl]thiophene-2-carbonyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate (PubChem CID 11853507) has the molecular formula C31H38N4O4S
and a molecular weight of 562.74 g/mol. Its IUPAC name is [1-[2-[[5-[4-(hydroxymethyl)piperidin-1-yl]thiophene-2-carbonyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate.
Molecular Properties
| Compound Name | [1-[2-[[5-[4-(hydroxymethyl)piperidin-1-yl]thiophene-2-carbonyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate |
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| PubChem CID | 11853507 |
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| Molecular Formula | C31H38N4O4S |
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| Molecular Weight | 562.74 g/mol |
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| Exact Mass | 562.26 |
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| IUPAC Name | [1-[2-[[5-[4-(hydroxymethyl)piperidin-1-yl]thiophene-2-carbonyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate |
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| SMILES | O=C(Nc1ccccc1-c1ccccc1)OC1CCN(CCNC(=O)c2ccc(N3CCC(CO)CC3)s2)CC1 |
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| InChI | InChI=1S/C31H38N4O4S/c36-22-23-12-19-35(20-13-23)29-11-10-28(40-29)30(37)32-16-21-34-17-14-25(15-18-34)39-31(38)33-27-9-5-4-8-26(27)24-6-2-1-3-7-24/h1-11,23,25,36H,12-22H2,(H,32,37)(H,33,38) |
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| InChIKey | ZLGVPNLCNNGJHA-UHFFFAOYSA-N |
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| XLogP | 5.07 |
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| TPSA | 94.14 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 562.74 |
| LogP ≤ 5 | 5.07 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of [1-[2-[[5-[4-(hydroxymethyl)piperidin-1-yl]thiophene-2-carbonyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?
The IUPAC name of [1-[2-[[5-[4-(hydroxymethyl)piperidin-1-yl]thiophene-2-carbonyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate (CID 11853507) is [1-[2-[[5-[4-(hydroxymethyl)piperidin-1-yl]thiophene-2-carbonyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate.
What is the SMILES notation for [1-[2-[[5-[4-(hydroxymethyl)piperidin-1-yl]thiophene-2-carbonyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?
The canonical SMILES for [1-[2-[[5-[4-(hydroxymethyl)piperidin-1-yl]thiophene-2-carbonyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate is O=C(Nc1ccccc1-c1ccccc1)OC1CCN(CCNC(=O)c2ccc(N3CCC(CO)CC3)s2)CC1.
What is the InChIKey of [1-[2-[[5-[4-(hydroxymethyl)piperidin-1-yl]thiophene-2-carbonyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?
The InChIKey is ZLGVPNLCNNGJHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N4O4S/c36-22-23-12-19-35(20-13-23)29-11-10-28(40-29)30(37)32-16-21-34-17-14-25(15-18-34)39-31(38)33-27-9-5-4-8-26(27)24-6-2-1-3-7-24/h1-11,23,25,36H,12-22H2,(H,32,37)(H,33,38).
What are the key properties of [1-[2-[[5-[4-(hydroxymethyl)piperidin-1-yl]thiophene-2-carbonyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?
[1-[2-[[5-[4-(hydroxymethyl)piperidin-1-yl]thiophene-2-carbonyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate has a molecular weight of 562.74 g/mol, XLogP of 5.07, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-[[5-[4-(hydroxymethyl)piperidin-1-yl]thiophene-2-carbonyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate is sourced from PubChem (CID 11853507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).