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

C25H26F4N2O3S — CID 139371664

IUPAC1-[(2E,6E)-2,6-bis[(3,4-difluorophenyl)methylidene]-1,1-dioxo-1,4-thiazinan-4-yl]-3-(diethylamino)propan-1-one
SMILESCCN(CC)CCC(=O)N1C/C(=C\c2ccc(F)c(F)c2)S(=O)(=O)/C(=C/c2ccc(F)c(F)c2)C1
InChIInChI=1S/C25H26F4N2O3S/c1-3-30(4-2)10-9-25(32)31-15-19(11-17-5-7-21(26)23(28)13-17)35(33,34)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+
InChIKeyZFWRCYKSRTWAJY-AYKLPDECSA-N
MW510.55 g/mol
LogP4.61
Rot. Bonds7

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

1-[(2E,6E)-2,6-bis[(3,4-difluorophenyl)methylidene]-1,1-dioxo-1,4-thiazinan-4-yl]-3-(diethylamino)propan-1-one (PubChem CID 139371664) has the molecular formula C25H26F4N2O3S and a molecular weight of 510.55 g/mol. Its IUPAC name is 1-[(2E,6E)-2,6-bis[(3,4-difluorophenyl)methylidene]-1,1-dioxo-1,4-thiazinan-4-yl]-3-(diethylamino)propan-1-one.

Molecular Properties

Compound Name1-[(2E,6E)-2,6-bis[(3,4-difluorophenyl)methylidene]-1,1-dioxo-1,4-thiazinan-4-yl]-3-(diethylamino)propan-1-one
PubChem CID139371664
Molecular FormulaC25H26F4N2O3S
Molecular Weight510.55 g/mol
Exact Mass510.16
IUPAC Name1-[(2E,6E)-2,6-bis[(3,4-difluorophenyl)methylidene]-1,1-dioxo-1,4-thiazinan-4-yl]-3-(diethylamino)propan-1-one
SMILESCCN(CC)CCC(=O)N1C/C(=C\c2ccc(F)c(F)c2)S(=O)(=O)/C(=C/c2ccc(F)c(F)c2)C1
InChIInChI=1S/C25H26F4N2O3S/c1-3-30(4-2)10-9-25(32)31-15-19(11-17-5-7-21(26)23(28)13-17)35(33,34)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+
InChIKeyZFWRCYKSRTWAJY-AYKLPDECSA-N
XLogP4.61
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.55
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3E,5E)-3,5-bis[(4-fluorophenyl)methylidene]-1-[3-(2-methoxyethylsulfonyl)propanoyl]piperidin-4-one
CID 127032827
2-[Bis(4-fluorophenyl)methylsulfinyl]-1-(4-propylpiperazin-1-yl)ethanone
CID 134133535
1-[4-(Benzenesulfonyl)piperazin-1-yl]-2-[(4-fluorophenyl)methylsulfanyl]propan-1-one
CID 16368099
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]thiomorpholin-4-yl]-3-piperidin-1-ylpropan-1-one
CID 139378395
1-[(2E,6E)-2,6-bis[(3,4-difluorophenyl)methylidene]thiomorpholin-4-yl]-3-(diethylamino)propan-1-one
CID 139378534
(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-1-[3-(3-methylsulfinylpyrrolidin-1-yl)propanoyl]piperidin-4-one
CID 171835359
(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-1-[3-(3-methylsulfonylpyrrolidin-1-yl)propanoyl]piperidin-4-one
CID 178940309
1-(4-Benzylsulfonylpiperazin-1-yl)-2-[(4-fluorophenyl)methylsulfanyl]ethanone
CID 17472872
(2S)-1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(4-fluorophenyl)methylsulfanyl]propan-1-one
CID 41258842
(2R)-1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(4-fluorophenyl)methylsulfanyl]propan-1-one
CID 41258843
3-[(3-Fluorophenyl)methylsulfonyl]-1-piperidin-1-ylpropan-1-one
CID 52602246

Frequently Asked Questions

What is the IUPAC name of 1-[(2E,6E)-2,6-bis[(3,4-difluorophenyl)methylidene]-1,1-dioxo-1,4-thiazinan-4-yl]-3-(diethylamino)propan-1-one?
The IUPAC name of 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) is 1-[(2E,6E)-2,6-bis[(3,4-difluorophenyl)methylidene]-1,1-dioxo-1,4-thiazinan-4-yl]-3-(diethylamino)propan-1-one.
What is the SMILES notation for 1-[(2E,6E)-2,6-bis[(3,4-difluorophenyl)methylidene]-1,1-dioxo-1,4-thiazinan-4-yl]-3-(diethylamino)propan-1-one?
The canonical SMILES for 1-[(2E,6E)-2,6-bis[(3,4-difluorophenyl)methylidene]-1,1-dioxo-1,4-thiazinan-4-yl]-3-(diethylamino)propan-1-one is CCN(CC)CCC(=O)N1C/C(=C\c2ccc(F)c(F)c2)S(=O)(=O)/C(=C/c2ccc(F)c(F)c2)C1.
What is the InChIKey of 1-[(2E,6E)-2,6-bis[(3,4-difluorophenyl)methylidene]-1,1-dioxo-1,4-thiazinan-4-yl]-3-(diethylamino)propan-1-one?
The InChIKey is ZFWRCYKSRTWAJY-AYKLPDECSA-N. The full InChI is InChI=1S/C25H26F4N2O3S/c1-3-30(4-2)10-9-25(32)31-15-19(11-17-5-7-21(26)23(28)13-17)35(33,34)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]-1,1-dioxo-1,4-thiazinan-4-yl]-3-(diethylamino)propan-1-one?
1-[(2E,6E)-2,6-bis[(3,4-difluorophenyl)methylidene]-1,1-dioxo-1,4-thiazinan-4-yl]-3-(diethylamino)propan-1-one has a molecular weight of 510.55 g/mol, XLogP of 4.61, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2E,6E)-2,6-bis[(3,4-difluorophenyl)methylidene]-1,1-dioxo-1,4-thiazinan-4-yl]-3-(diethylamino)propan-1-one is sourced from PubChem (CID 139371664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).