1-cyclopropyl-2-[(3Z)-3-[2-(diethylamino)ethylidene]-4-sulfanylpiperidin-1-yl]-2-(2-fluorophenyl)ethanone

C22H31FN2OS — CID 143337518

IUPAC1-cyclopropyl-2-[(3Z)-3-[2-(diethylamino)ethylidene]-4-sulfanylpiperidin-1-yl]-2-(2-fluorophenyl)ethanone
SMILESCCN(CC)C/C=C1/CN(C(C(=O)C2CC2)c2ccccc2F)CCC1S
InChIInChI=1S/C22H31FN2OS/c1-3-24(4-2)13-11-17-15-25(14-12-20(17)27)21(22(26)16-9-10-16)18-7-5-6-8-19(18)23/h5-8,11,16,20-21,27H,3-4,9-10,12-15H2,1-2H3/b17-11-
InChIKeyMHYJIRVSVTZBHZ-BOPFTXTBSA-N
MW390.57 g/mol
LogP4.12
Rot. Bonds8

About 1-cyclopropyl-2-[(3Z)-3-[2-(diethylamino)ethylidene]-4-sulfanylpiperidin-1-yl]-2-(2-fluorophenyl)ethanone

1-cyclopropyl-2-[(3Z)-3-[2-(diethylamino)ethylidene]-4-sulfanylpiperidin-1-yl]-2-(2-fluorophenyl)ethanone (PubChem CID 143337518) has the molecular formula C22H31FN2OS and a molecular weight of 390.57 g/mol. Its IUPAC name is 1-cyclopropyl-2-[(3Z)-3-[2-(diethylamino)ethylidene]-4-sulfanylpiperidin-1-yl]-2-(2-fluorophenyl)ethanone.

Molecular Properties

Compound Name1-cyclopropyl-2-[(3Z)-3-[2-(diethylamino)ethylidene]-4-sulfanylpiperidin-1-yl]-2-(2-fluorophenyl)ethanone
PubChem CID143337518
Molecular FormulaC22H31FN2OS
Molecular Weight390.57 g/mol
Exact Mass390.21
IUPAC Name1-cyclopropyl-2-[(3Z)-3-[2-(diethylamino)ethylidene]-4-sulfanylpiperidin-1-yl]-2-(2-fluorophenyl)ethanone
SMILESCCN(CC)C/C=C1/CN(C(C(=O)C2CC2)c2ccccc2F)CCC1S
InChIInChI=1S/C22H31FN2OS/c1-3-24(4-2)13-11-17-15-25(14-12-20(17)27)21(22(26)16-9-10-16)18-7-5-6-8-19(18)23/h5-8,11,16,20-21,27H,3-4,9-10,12-15H2,1-2H3/b17-11-
InChIKeyMHYJIRVSVTZBHZ-BOPFTXTBSA-N
XLogP4.12
TPSA23.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.57
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-2-[(3Z)-3-[2-(diethylamino)ethylidene]-4-sulfanylpiperidin-1-yl]-2-(2-fluorophenyl)ethanone?
The IUPAC name of 1-cyclopropyl-2-[(3Z)-3-[2-(diethylamino)ethylidene]-4-sulfanylpiperidin-1-yl]-2-(2-fluorophenyl)ethanone (CID 143337518) is 1-cyclopropyl-2-[(3Z)-3-[2-(diethylamino)ethylidene]-4-sulfanylpiperidin-1-yl]-2-(2-fluorophenyl)ethanone.
What is the SMILES notation for 1-cyclopropyl-2-[(3Z)-3-[2-(diethylamino)ethylidene]-4-sulfanylpiperidin-1-yl]-2-(2-fluorophenyl)ethanone?
The canonical SMILES for 1-cyclopropyl-2-[(3Z)-3-[2-(diethylamino)ethylidene]-4-sulfanylpiperidin-1-yl]-2-(2-fluorophenyl)ethanone is CCN(CC)C/C=C1/CN(C(C(=O)C2CC2)c2ccccc2F)CCC1S.
What is the InChIKey of 1-cyclopropyl-2-[(3Z)-3-[2-(diethylamino)ethylidene]-4-sulfanylpiperidin-1-yl]-2-(2-fluorophenyl)ethanone?
The InChIKey is MHYJIRVSVTZBHZ-BOPFTXTBSA-N. The full InChI is InChI=1S/C22H31FN2OS/c1-3-24(4-2)13-11-17-15-25(14-12-20(17)27)21(22(26)16-9-10-16)18-7-5-6-8-19(18)23/h5-8,11,16,20-21,27H,3-4,9-10,12-15H2,1-2H3/b17-11-.
What are the key properties of 1-cyclopropyl-2-[(3Z)-3-[2-(diethylamino)ethylidene]-4-sulfanylpiperidin-1-yl]-2-(2-fluorophenyl)ethanone?
1-cyclopropyl-2-[(3Z)-3-[2-(diethylamino)ethylidene]-4-sulfanylpiperidin-1-yl]-2-(2-fluorophenyl)ethanone has a molecular weight of 390.57 g/mol, XLogP of 4.12, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-2-[(3Z)-3-[2-(diethylamino)ethylidene]-4-sulfanylpiperidin-1-yl]-2-(2-fluorophenyl)ethanone is sourced from PubChem (CID 143337518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).