1-[(2E,6E)-2,6-bis[(3,4-difluorophenyl)methylidene]thiomorpholin-4-yl]-3-piperidin-1-ylpropan-1-one

C26H26F4N2OS — CID 139378395

IUPAC1-[(2E,6E)-2,6-bis[(3,4-difluorophenyl)methylidene]thiomorpholin-4-yl]-3-piperidin-1-ylpropan-1-one
SMILESO=C(CCN1CCCCC1)N1C/C(=C\c2ccc(F)c(F)c2)S/C(=C/c2ccc(F)c(F)c2)C1
InChIInChI=1S/C26H26F4N2OS/c27-22-6-4-18(14-24(22)29)12-20-16-32(26(33)8-11-31-9-2-1-3-10-31)17-21(34-20)13-19-5-7-23(28)25(30)15-19/h4-7,12-15H,1-3,8-11,16-17H2/b20-12+,21-13+
InChIKeyJLLJVTQVWDDIMJ-ZIOPAAQOSA-N
MW490.57 g/mol
LogP6.08
Rot. Bonds5

About 1-[(2E,6E)-2,6-bis[(3,4-difluorophenyl)methylidene]thiomorpholin-4-yl]-3-piperidin-1-ylpropan-1-one

1-[(2E,6E)-2,6-bis[(3,4-difluorophenyl)methylidene]thiomorpholin-4-yl]-3-piperidin-1-ylpropan-1-one (PubChem CID 139378395) has the molecular formula C26H26F4N2OS and a molecular weight of 490.57 g/mol. Its IUPAC name is 1-[(2E,6E)-2,6-bis[(3,4-difluorophenyl)methylidene]thiomorpholin-4-yl]-3-piperidin-1-ylpropan-1-one.

Molecular Properties

Compound Name1-[(2E,6E)-2,6-bis[(3,4-difluorophenyl)methylidene]thiomorpholin-4-yl]-3-piperidin-1-ylpropan-1-one
PubChem CID139378395
Molecular FormulaC26H26F4N2OS
Molecular Weight490.57 g/mol
Exact Mass490.17
IUPAC Name1-[(2E,6E)-2,6-bis[(3,4-difluorophenyl)methylidene]thiomorpholin-4-yl]-3-piperidin-1-ylpropan-1-one
SMILESO=C(CCN1CCCCC1)N1C/C(=C\c2ccc(F)c(F)c2)S/C(=C/c2ccc(F)c(F)c2)C1
InChIInChI=1S/C26H26F4N2OS/c27-22-6-4-18(14-24(22)29)12-20-16-32(26(33)8-11-31-9-2-1-3-10-31)17-21(34-20)13-19-5-7-23(28)25(30)15-19/h4-7,12-15H,1-3,8-11,16-17H2/b20-12+,21-13+
InChIKeyJLLJVTQVWDDIMJ-ZIOPAAQOSA-N
XLogP6.08
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.57
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[Bis(4-fluorophenyl)methylsulfanyl]-1-[4-(3-phenylpropyl)piperazin-1-yl]ethanone
CID 134142076
1-[2-(3-Fluorophenyl)ethyl]-5-(4-thiomorpholinylcarbonyl)-2-piperidinone
CID 24819164
2-[(2-Fluorophenyl)-bis(4-fluorophenyl)methyl]sulfanyl-1-piperidin-1-ylethanone
CID 18457070
1-[(2E,6E)-2,6-bis[(3,4-difluorophenyl)methylidene]-1,1-dioxo-1,4-thiazinan-4-yl]-3-piperidin-1-ylpropan-1-one
CID 139371660
1-[(2E,6E)-2,6-bis[(3,4-difluorophenyl)methylidene]-1,1-dioxo-1,4-thiazinan-4-yl]-3-(diethylamino)propan-1-one
CID 139371664
(3Z,5E)-1-[3-(diethylamino)propanoyl]-3,5-bis[(3,4-difluorophenyl)methylidene]piperidin-4-one
CID 139371718
(3E,5E)-1-[3-(diethylamino)propanoyl]-3,5-bis[(3,4-difluorophenyl)methylidene]piperidin-4-one
CID 139378292
(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-1-(3-piperidin-1-ylpropanoyl)piperidin-4-one
CID 139378382
(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-1-[3-(4-methylpiperazin-1-yl)propanoyl]piperidin-4-one
CID 139378385
(3E,5E)-3,5-bis[(2,3-difluorophenyl)methylidene]-1-[3-(dimethylamino)propanoyl]piperidin-4-one
CID 139378523
(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-1-[3-(dimethylamino)propanoyl]piperidin-4-one
CID 139378526
1-[(2E,6E)-2,6-bis[(3,4-difluorophenyl)methylidene]thiomorpholin-4-yl]-3-(diethylamino)propan-1-one
CID 139378534

Frequently Asked Questions

What is the IUPAC name of 1-[(2E,6E)-2,6-bis[(3,4-difluorophenyl)methylidene]thiomorpholin-4-yl]-3-piperidin-1-ylpropan-1-one?
The IUPAC name of 1-[(2E,6E)-2,6-bis[(3,4-difluorophenyl)methylidene]thiomorpholin-4-yl]-3-piperidin-1-ylpropan-1-one (CID 139378395) is 1-[(2E,6E)-2,6-bis[(3,4-difluorophenyl)methylidene]thiomorpholin-4-yl]-3-piperidin-1-ylpropan-1-one.
What is the SMILES notation for 1-[(2E,6E)-2,6-bis[(3,4-difluorophenyl)methylidene]thiomorpholin-4-yl]-3-piperidin-1-ylpropan-1-one?
The canonical SMILES for 1-[(2E,6E)-2,6-bis[(3,4-difluorophenyl)methylidene]thiomorpholin-4-yl]-3-piperidin-1-ylpropan-1-one is O=C(CCN1CCCCC1)N1C/C(=C\c2ccc(F)c(F)c2)S/C(=C/c2ccc(F)c(F)c2)C1.
What is the InChIKey of 1-[(2E,6E)-2,6-bis[(3,4-difluorophenyl)methylidene]thiomorpholin-4-yl]-3-piperidin-1-ylpropan-1-one?
The InChIKey is JLLJVTQVWDDIMJ-ZIOPAAQOSA-N. The full InChI is InChI=1S/C26H26F4N2OS/c27-22-6-4-18(14-24(22)29)12-20-16-32(26(33)8-11-31-9-2-1-3-10-31)17-21(34-20)13-19-5-7-23(28)25(30)15-19/h4-7,12-15H,1-3,8-11,16-17H2/b20-12+,21-13+.
What are the key properties of 1-[(2E,6E)-2,6-bis[(3,4-difluorophenyl)methylidene]thiomorpholin-4-yl]-3-piperidin-1-ylpropan-1-one?
1-[(2E,6E)-2,6-bis[(3,4-difluorophenyl)methylidene]thiomorpholin-4-yl]-3-piperidin-1-ylpropan-1-one has a molecular weight of 490.57 g/mol, XLogP of 6.08, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2E,6E)-2,6-bis[(3,4-difluorophenyl)methylidene]thiomorpholin-4-yl]-3-piperidin-1-ylpropan-1-one is sourced from PubChem (CID 139378395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).