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

C23H33FN2OS — CID 143337515

IUPAC1-cyclopropyl-2-[(3Z)-3-[2-[ethyl(propan-2-yl)amino]ethylidene]-4-sulfanylpiperidin-1-yl]-2-(2-fluorophenyl)ethanone
SMILESCCN(C/C=C1/CN(C(C(=O)C2CC2)c2ccccc2F)CCC1S)C(C)C
InChIInChI=1S/C23H33FN2OS/c1-4-25(16(2)3)13-11-18-15-26(14-12-21(18)28)22(23(27)17-9-10-17)19-7-5-6-8-20(19)24/h5-8,11,16-17,21-22,28H,4,9-10,12-15H2,1-3H3/b18-11-
InChIKeyYNPAFWWESNSYHN-WQRHYEAKSA-N
MW404.60 g/mol
LogP4.51
Rot. Bonds8

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

1-cyclopropyl-2-[(3Z)-3-[2-[ethyl(propan-2-yl)amino]ethylidene]-4-sulfanylpiperidin-1-yl]-2-(2-fluorophenyl)ethanone (PubChem CID 143337515) has the molecular formula C23H33FN2OS and a molecular weight of 404.60 g/mol. Its IUPAC name is 1-cyclopropyl-2-[(3Z)-3-[2-[ethyl(propan-2-yl)amino]ethylidene]-4-sulfanylpiperidin-1-yl]-2-(2-fluorophenyl)ethanone.

Molecular Properties

Compound Name1-cyclopropyl-2-[(3Z)-3-[2-[ethyl(propan-2-yl)amino]ethylidene]-4-sulfanylpiperidin-1-yl]-2-(2-fluorophenyl)ethanone
PubChem CID143337515
Molecular FormulaC23H33FN2OS
Molecular Weight404.60 g/mol
Exact Mass404.23
IUPAC Name1-cyclopropyl-2-[(3Z)-3-[2-[ethyl(propan-2-yl)amino]ethylidene]-4-sulfanylpiperidin-1-yl]-2-(2-fluorophenyl)ethanone
SMILESCCN(C/C=C1/CN(C(C(=O)C2CC2)c2ccccc2F)CCC1S)C(C)C
InChIInChI=1S/C23H33FN2OS/c1-4-25(16(2)3)13-11-18-15-26(14-12-21(18)28)22(23(27)17-9-10-17)19-7-5-6-8-20(19)24/h5-8,11,16-17,21-22,28H,4,9-10,12-15H2,1-3H3/b18-11-
InChIKeyYNPAFWWESNSYHN-WQRHYEAKSA-N
XLogP4.51
TPSA23.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
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 1-cyclopropyl-2-[(3Z)-3-[2-[ethyl(propan-2-yl)amino]ethylidene]-4-sulfanylpiperidin-1-yl]-2-(2-fluorophenyl)ethanone?
The IUPAC name of 1-cyclopropyl-2-[(3Z)-3-[2-[ethyl(propan-2-yl)amino]ethylidene]-4-sulfanylpiperidin-1-yl]-2-(2-fluorophenyl)ethanone (CID 143337515) is 1-cyclopropyl-2-[(3Z)-3-[2-[ethyl(propan-2-yl)amino]ethylidene]-4-sulfanylpiperidin-1-yl]-2-(2-fluorophenyl)ethanone.
What is the SMILES notation for 1-cyclopropyl-2-[(3Z)-3-[2-[ethyl(propan-2-yl)amino]ethylidene]-4-sulfanylpiperidin-1-yl]-2-(2-fluorophenyl)ethanone?
The canonical SMILES for 1-cyclopropyl-2-[(3Z)-3-[2-[ethyl(propan-2-yl)amino]ethylidene]-4-sulfanylpiperidin-1-yl]-2-(2-fluorophenyl)ethanone is CCN(C/C=C1/CN(C(C(=O)C2CC2)c2ccccc2F)CCC1S)C(C)C.
What is the InChIKey of 1-cyclopropyl-2-[(3Z)-3-[2-[ethyl(propan-2-yl)amino]ethylidene]-4-sulfanylpiperidin-1-yl]-2-(2-fluorophenyl)ethanone?
The InChIKey is YNPAFWWESNSYHN-WQRHYEAKSA-N. The full InChI is InChI=1S/C23H33FN2OS/c1-4-25(16(2)3)13-11-18-15-26(14-12-21(18)28)22(23(27)17-9-10-17)19-7-5-6-8-20(19)24/h5-8,11,16-17,21-22,28H,4,9-10,12-15H2,1-3H3/b18-11-.
What are the key properties of 1-cyclopropyl-2-[(3Z)-3-[2-[ethyl(propan-2-yl)amino]ethylidene]-4-sulfanylpiperidin-1-yl]-2-(2-fluorophenyl)ethanone?
1-cyclopropyl-2-[(3Z)-3-[2-[ethyl(propan-2-yl)amino]ethylidene]-4-sulfanylpiperidin-1-yl]-2-(2-fluorophenyl)ethanone has a molecular weight of 404.60 g/mol, XLogP of 4.51, 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-[ethyl(propan-2-yl)amino]ethylidene]-4-sulfanylpiperidin-1-yl]-2-(2-fluorophenyl)ethanone is sourced from PubChem (CID 143337515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).