About N-[1-[[3-[4-(oxan-4-yl)piperazin-1-yl]-3-oxopropyl]carbamoyl-(2-phenylethyl)carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide
N-[1-[[3-[4-(oxan-4-yl)piperazin-1-yl]-3-oxopropyl]carbamoyl-(2-phenylethyl)carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide (PubChem CID 90786994) has the molecular formula C36H45N5O5S
and a molecular weight of 659.85 g/mol. Its IUPAC name is N-[1-[[3-[4-(oxan-4-yl)piperazin-1-yl]-3-oxopropyl]carbamoyl-(2-phenylethyl)carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide.
Molecular Properties
| Compound Name | N-[1-[[3-[4-(oxan-4-yl)piperazin-1-yl]-3-oxopropyl]carbamoyl-(2-phenylethyl)carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide |
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| PubChem CID | 90786994 |
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| Molecular Formula | C36H45N5O5S |
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| Molecular Weight | 659.85 g/mol |
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| Exact Mass | 659.31 |
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| IUPAC Name | N-[1-[[3-[4-(oxan-4-yl)piperazin-1-yl]-3-oxopropyl]carbamoyl-(2-phenylethyl)carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide |
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| SMILES | O=C(NC1(C(=O)N(CCc2ccccc2)C(=O)NCCC(=O)N2CCN(C3CCOCC3)CC2)CCCC1)c1cc2ccccc2s1 |
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| InChI | InChI=1S/C36H45N5O5S/c42-32(40-22-20-39(21-23-40)29-14-24-46-25-15-29)12-18-37-35(45)41(19-13-27-8-2-1-3-9-27)34(44)36(16-6-7-17-36)38-33(43)31-26-28-10-4-5-11-30(28)47-31/h1-5,8-11,26,29H,6-7,12-25H2,(H,37,45)(H,38,43) |
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| InChIKey | RIADMDNOSLSRNG-UHFFFAOYSA-N |
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| XLogP | 4.44 |
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| TPSA | 111.29 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 47 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 659.85 |
| LogP ≤ 5 | 4.44 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of N-[1-[[3-[4-(oxan-4-yl)piperazin-1-yl]-3-oxopropyl]carbamoyl-(2-phenylethyl)carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[1-[[3-[4-(oxan-4-yl)piperazin-1-yl]-3-oxopropyl]carbamoyl-(2-phenylethyl)carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide (CID 90786994) is N-[1-[[3-[4-(oxan-4-yl)piperazin-1-yl]-3-oxopropyl]carbamoyl-(2-phenylethyl)carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[1-[[3-[4-(oxan-4-yl)piperazin-1-yl]-3-oxopropyl]carbamoyl-(2-phenylethyl)carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[1-[[3-[4-(oxan-4-yl)piperazin-1-yl]-3-oxopropyl]carbamoyl-(2-phenylethyl)carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide is O=C(NC1(C(=O)N(CCc2ccccc2)C(=O)NCCC(=O)N2CCN(C3CCOCC3)CC2)CCCC1)c1cc2ccccc2s1.
What is the InChIKey of N-[1-[[3-[4-(oxan-4-yl)piperazin-1-yl]-3-oxopropyl]carbamoyl-(2-phenylethyl)carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide?
The InChIKey is RIADMDNOSLSRNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H45N5O5S/c42-32(40-22-20-39(21-23-40)29-14-24-46-25-15-29)12-18-37-35(45)41(19-13-27-8-2-1-3-9-27)34(44)36(16-6-7-17-36)38-33(43)31-26-28-10-4-5-11-30(28)47-31/h1-5,8-11,26,29H,6-7,12-25H2,(H,37,45)(H,38,43).
What are the key properties of N-[1-[[3-[4-(oxan-4-yl)piperazin-1-yl]-3-oxopropyl]carbamoyl-(2-phenylethyl)carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide?
N-[1-[[3-[4-(oxan-4-yl)piperazin-1-yl]-3-oxopropyl]carbamoyl-(2-phenylethyl)carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide has a molecular weight of 659.85 g/mol, XLogP of 4.44, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[3-[4-(oxan-4-yl)piperazin-1-yl]-3-oxopropyl]carbamoyl-(2-phenylethyl)carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 90786994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).