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

C23H33FN2OS — CID 58000320

IUPAC2-[(3Z)-3-[2-[butyl(methyl)amino]ethylidene]-4-sulfanylpiperidin-1-yl]-1-cyclopropyl-2-(2-fluorophenyl)ethanone
SMILESCCCCN(C)C/C=C1/CN(C(C(=O)C2CC2)c2ccccc2F)CCC1S
InChIInChI=1S/C23H33FN2OS/c1-3-4-13-25(2)14-11-18-16-26(15-12-21(18)28)22(23(27)17-9-10-17)19-7-5-6-8-20(19)24/h5-8,11,17,21-22,28H,3-4,9-10,12-16H2,1-2H3/b18-11-
InChIKeyMPBDHWMSXYCENE-WQRHYEAKSA-N
MW404.60 g/mol
LogP4.51
Rot. Bonds9

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

2-[(3Z)-3-[2-[butyl(methyl)amino]ethylidene]-4-sulfanylpiperidin-1-yl]-1-cyclopropyl-2-(2-fluorophenyl)ethanone (PubChem CID 58000320) has the molecular formula C23H33FN2OS and a molecular weight of 404.60 g/mol. Its IUPAC name is 2-[(3Z)-3-[2-[butyl(methyl)amino]ethylidene]-4-sulfanylpiperidin-1-yl]-1-cyclopropyl-2-(2-fluorophenyl)ethanone.

Molecular Properties

Compound Name2-[(3Z)-3-[2-[butyl(methyl)amino]ethylidene]-4-sulfanylpiperidin-1-yl]-1-cyclopropyl-2-(2-fluorophenyl)ethanone
PubChem CID58000320
Molecular FormulaC23H33FN2OS
Molecular Weight404.60 g/mol
Exact Mass404.23
IUPAC Name2-[(3Z)-3-[2-[butyl(methyl)amino]ethylidene]-4-sulfanylpiperidin-1-yl]-1-cyclopropyl-2-(2-fluorophenyl)ethanone
SMILESCCCCN(C)C/C=C1/CN(C(C(=O)C2CC2)c2ccccc2F)CCC1S
InChIInChI=1S/C23H33FN2OS/c1-3-4-13-25(2)14-11-18-16-26(15-12-21(18)28)22(23(27)17-9-10-17)19-7-5-6-8-20(19)24/h5-8,11,17,21-22,28H,3-4,9-10,12-16H2,1-2H3/b18-11-
InChIKeyMPBDHWMSXYCENE-WQRHYEAKSA-N
XLogP4.51
TPSA23.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.60
LogP ≤ 54.51
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 2-[(3Z)-3-[2-[butyl(methyl)amino]ethylidene]-4-sulfanylpiperidin-1-yl]-1-cyclopropyl-2-(2-fluorophenyl)ethanone?
The IUPAC name of 2-[(3Z)-3-[2-[butyl(methyl)amino]ethylidene]-4-sulfanylpiperidin-1-yl]-1-cyclopropyl-2-(2-fluorophenyl)ethanone (CID 58000320) is 2-[(3Z)-3-[2-[butyl(methyl)amino]ethylidene]-4-sulfanylpiperidin-1-yl]-1-cyclopropyl-2-(2-fluorophenyl)ethanone.
What is the SMILES notation for 2-[(3Z)-3-[2-[butyl(methyl)amino]ethylidene]-4-sulfanylpiperidin-1-yl]-1-cyclopropyl-2-(2-fluorophenyl)ethanone?
The canonical SMILES for 2-[(3Z)-3-[2-[butyl(methyl)amino]ethylidene]-4-sulfanylpiperidin-1-yl]-1-cyclopropyl-2-(2-fluorophenyl)ethanone is CCCCN(C)C/C=C1/CN(C(C(=O)C2CC2)c2ccccc2F)CCC1S.
What is the InChIKey of 2-[(3Z)-3-[2-[butyl(methyl)amino]ethylidene]-4-sulfanylpiperidin-1-yl]-1-cyclopropyl-2-(2-fluorophenyl)ethanone?
The InChIKey is MPBDHWMSXYCENE-WQRHYEAKSA-N. The full InChI is InChI=1S/C23H33FN2OS/c1-3-4-13-25(2)14-11-18-16-26(15-12-21(18)28)22(23(27)17-9-10-17)19-7-5-6-8-20(19)24/h5-8,11,17,21-22,28H,3-4,9-10,12-16H2,1-2H3/b18-11-.
What are the key properties of 2-[(3Z)-3-[2-[butyl(methyl)amino]ethylidene]-4-sulfanylpiperidin-1-yl]-1-cyclopropyl-2-(2-fluorophenyl)ethanone?
2-[(3Z)-3-[2-[butyl(methyl)amino]ethylidene]-4-sulfanylpiperidin-1-yl]-1-cyclopropyl-2-(2-fluorophenyl)ethanone has a molecular weight of 404.60 g/mol, XLogP of 4.51, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3Z)-3-[2-[butyl(methyl)amino]ethylidene]-4-sulfanylpiperidin-1-yl]-1-cyclopropyl-2-(2-fluorophenyl)ethanone is sourced from PubChem (CID 58000320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).