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

C25H26F4N2OS — CID 139378534

IUPAC1-[(2E,6E)-2,6-bis[(3,4-difluorophenyl)methylidene]thiomorpholin-4-yl]-3-(diethylamino)propan-1-one
SMILESCCN(CC)CCC(=O)N1C/C(=C\c2ccc(F)c(F)c2)S/C(=C/c2ccc(F)c(F)c2)C1
InChIInChI=1S/C25H26F4N2OS/c1-3-30(4-2)10-9-25(32)31-15-19(11-17-5-7-21(26)23(28)13-17)33-20(16-31)12-18-6-8-22(27)24(29)14-18/h5-8,11-14H,3-4,9-10,15-16H2,1-2H3/b19-11+,20-12+
InChIKeyGFCNQGSKVMJMHR-AYKLPDECSA-N
MW478.56 g/mol
LogP5.93
Rot. Bonds7

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

1-[(2E,6E)-2,6-bis[(3,4-difluorophenyl)methylidene]thiomorpholin-4-yl]-3-(diethylamino)propan-1-one (PubChem CID 139378534) has the molecular formula C25H26F4N2OS and a molecular weight of 478.56 g/mol. Its IUPAC name is 1-[(2E,6E)-2,6-bis[(3,4-difluorophenyl)methylidene]thiomorpholin-4-yl]-3-(diethylamino)propan-1-one.

Molecular Properties

Compound Name1-[(2E,6E)-2,6-bis[(3,4-difluorophenyl)methylidene]thiomorpholin-4-yl]-3-(diethylamino)propan-1-one
PubChem CID139378534
Molecular FormulaC25H26F4N2OS
Molecular Weight478.56 g/mol
Exact Mass478.17
IUPAC Name1-[(2E,6E)-2,6-bis[(3,4-difluorophenyl)methylidene]thiomorpholin-4-yl]-3-(diethylamino)propan-1-one
SMILESCCN(CC)CCC(=O)N1C/C(=C\c2ccc(F)c(F)c2)S/C(=C/c2ccc(F)c(F)c2)C1
InChIInChI=1S/C25H26F4N2OS/c1-3-30(4-2)10-9-25(32)31-15-19(11-17-5-7-21(26)23(28)13-17)33-20(16-31)12-18-6-8-22(27)24(29)14-18/h5-8,11-14H,3-4,9-10,15-16H2,1-2H3/b19-11+,20-12+
InChIKeyGFCNQGSKVMJMHR-AYKLPDECSA-N
XLogP5.93
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.56
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[Bis(4-fluorophenyl)methylsulfinyl]-1-(4-propylpiperazin-1-yl)ethanone
CID 134133535
2-[Bis(4-fluorophenyl)methylsulfanyl]-1-(4-propylpiperazin-1-yl)ethanone
CID 134148789
1-[4-[2-[Bis(4-fluorophenyl)methylsulfanyl]ethyl]piperazin-1-yl]propan-1-one
CID 156012797
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)-1-[3-(dimethylamino)propanoyl]-3,5-bis[(3-fluorophenyl)methylidene]piperidin-4-one
CID 139378328
(3E,5E)-1-[3-(dimethylamino)propanoyl]-3,5-bis[(2-fluorophenyl)methylidene]piperidin-4-one
CID 139378335
1-[(2E,6E)-2,6-bis[(3,4-difluorophenyl)methylidene]thiomorpholin-4-yl]-3-piperidin-1-ylpropan-1-one
CID 139378395
(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-1-[(Z)-4-(dimethylamino)but-2-enoyl]piperidin-4-one
CID 139378401
(3E,5E)-3,5-bis[(3,5-difluorophenyl)methylidene]-1-[3-(dimethylamino)propanoyl]piperidin-4-one
CID 139378424

Frequently Asked Questions

What is the IUPAC name of 1-[(2E,6E)-2,6-bis[(3,4-difluorophenyl)methylidene]thiomorpholin-4-yl]-3-(diethylamino)propan-1-one?
The IUPAC name of 1-[(2E,6E)-2,6-bis[(3,4-difluorophenyl)methylidene]thiomorpholin-4-yl]-3-(diethylamino)propan-1-one (CID 139378534) is 1-[(2E,6E)-2,6-bis[(3,4-difluorophenyl)methylidene]thiomorpholin-4-yl]-3-(diethylamino)propan-1-one.
What is the SMILES notation for 1-[(2E,6E)-2,6-bis[(3,4-difluorophenyl)methylidene]thiomorpholin-4-yl]-3-(diethylamino)propan-1-one?
The canonical SMILES for 1-[(2E,6E)-2,6-bis[(3,4-difluorophenyl)methylidene]thiomorpholin-4-yl]-3-(diethylamino)propan-1-one is CCN(CC)CCC(=O)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-(diethylamino)propan-1-one?
The InChIKey is GFCNQGSKVMJMHR-AYKLPDECSA-N. The full InChI is InChI=1S/C25H26F4N2OS/c1-3-30(4-2)10-9-25(32)31-15-19(11-17-5-7-21(26)23(28)13-17)33-20(16-31)12-18-6-8-22(27)24(29)14-18/h5-8,11-14H,3-4,9-10,15-16H2,1-2H3/b19-11+,20-12+.
What are the key properties of 1-[(2E,6E)-2,6-bis[(3,4-difluorophenyl)methylidene]thiomorpholin-4-yl]-3-(diethylamino)propan-1-one?
1-[(2E,6E)-2,6-bis[(3,4-difluorophenyl)methylidene]thiomorpholin-4-yl]-3-(diethylamino)propan-1-one has a molecular weight of 478.56 g/mol, XLogP of 5.93, 7 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-(diethylamino)propan-1-one is sourced from PubChem (CID 139378534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).