1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-[(2S)-2-hydroxy-2-phenylethyl]sulfanylethanone

C18H24N2O3S — CID 95292483

IUPAC1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-[(2S)-2-hydroxy-2-phenylethyl]sulfanylethanone
SMILESO=C(CSC[C@@H](O)c1ccccc1)N1CCN(C(=O)C2CC2)CC1
InChIInChI=1S/C18H24N2O3S/c21-16(14-4-2-1-3-5-14)12-24-13-17(22)19-8-10-20(11-9-19)18(23)15-6-7-15/h1-5,15-16,21H,6-13H2/t16-/m1/s1
InChIKeyBOMBVRUHULBDMA-MRXNPFEDSA-N
MW348.47 g/mol
LogP1.53
Rot. Bonds6

About 1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-[(2S)-2-hydroxy-2-phenylethyl]sulfanylethanone

1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-[(2S)-2-hydroxy-2-phenylethyl]sulfanylethanone (PubChem CID 95292483) has the molecular formula C18H24N2O3S and a molecular weight of 348.47 g/mol. Its IUPAC name is 1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-[(2S)-2-hydroxy-2-phenylethyl]sulfanylethanone.

Molecular Properties

Compound Name1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-[(2S)-2-hydroxy-2-phenylethyl]sulfanylethanone
PubChem CID95292483
Molecular FormulaC18H24N2O3S
Molecular Weight348.47 g/mol
Exact Mass348.15
IUPAC Name1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-[(2S)-2-hydroxy-2-phenylethyl]sulfanylethanone
SMILESO=C(CSC[C@@H](O)c1ccccc1)N1CCN(C(=O)C2CC2)CC1
InChIInChI=1S/C18H24N2O3S/c21-16(14-4-2-1-3-5-14)12-24-13-17(22)19-8-10-20(11-9-19)18(23)15-6-7-15/h1-5,15-16,21H,6-13H2/t16-/m1/s1
InChIKeyBOMBVRUHULBDMA-MRXNPFEDSA-N
XLogP1.53
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.47
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-[(2S)-2-hydroxy-2-phenylethyl]sulfanylethanone?
The IUPAC name of 1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-[(2S)-2-hydroxy-2-phenylethyl]sulfanylethanone (CID 95292483) is 1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-[(2S)-2-hydroxy-2-phenylethyl]sulfanylethanone.
What is the SMILES notation for 1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-[(2S)-2-hydroxy-2-phenylethyl]sulfanylethanone?
The canonical SMILES for 1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-[(2S)-2-hydroxy-2-phenylethyl]sulfanylethanone is O=C(CSC[C@@H](O)c1ccccc1)N1CCN(C(=O)C2CC2)CC1.
What is the InChIKey of 1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-[(2S)-2-hydroxy-2-phenylethyl]sulfanylethanone?
The InChIKey is BOMBVRUHULBDMA-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H24N2O3S/c21-16(14-4-2-1-3-5-14)12-24-13-17(22)19-8-10-20(11-9-19)18(23)15-6-7-15/h1-5,15-16,21H,6-13H2/t16-/m1/s1.
What are the key properties of 1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-[(2S)-2-hydroxy-2-phenylethyl]sulfanylethanone?
1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-[(2S)-2-hydroxy-2-phenylethyl]sulfanylethanone has a molecular weight of 348.47 g/mol, XLogP of 1.53, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-[(2S)-2-hydroxy-2-phenylethyl]sulfanylethanone is sourced from PubChem (CID 95292483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).