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

C26H26F4N2O3S — CID 139371660

IUPAC1-[(2E,6E)-2,6-bis[(3,4-difluorophenyl)methylidene]-1,1-dioxo-1,4-thiazinan-4-yl]-3-piperidin-1-ylpropan-1-one
SMILESO=C(CCN1CCCCC1)N1C/C(=C\c2ccc(F)c(F)c2)S(=O)(=O)/C(=C/c2ccc(F)c(F)c2)C1
InChIInChI=1S/C26H26F4N2O3S/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(36(20,34)35)13-19-5-7-23(28)25(30)15-19/h4-7,12-15H,1-3,8-11,16-17H2/b20-12+,21-13+
InChIKeyDNHVRAGCKUGPLK-ZIOPAAQOSA-N
MW522.56 g/mol
LogP4.76
Rot. Bonds5

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

1-[(2E,6E)-2,6-bis[(3,4-difluorophenyl)methylidene]-1,1-dioxo-1,4-thiazinan-4-yl]-3-piperidin-1-ylpropan-1-one (PubChem CID 139371660) has the molecular formula C26H26F4N2O3S and a molecular weight of 522.56 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-piperidin-1-ylpropan-1-one.

Molecular Properties

Compound Name1-[(2E,6E)-2,6-bis[(3,4-difluorophenyl)methylidene]-1,1-dioxo-1,4-thiazinan-4-yl]-3-piperidin-1-ylpropan-1-one
PubChem CID139371660
Molecular FormulaC26H26F4N2O3S
Molecular Weight522.56 g/mol
Exact Mass522.16
IUPAC Name1-[(2E,6E)-2,6-bis[(3,4-difluorophenyl)methylidene]-1,1-dioxo-1,4-thiazinan-4-yl]-3-piperidin-1-ylpropan-1-one
SMILESO=C(CCN1CCCCC1)N1C/C(=C\c2ccc(F)c(F)c2)S(=O)(=O)/C(=C/c2ccc(F)c(F)c2)C1
InChIInChI=1S/C26H26F4N2O3S/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(36(20,34)35)13-19-5-7-23(28)25(30)15-19/h4-7,12-15H,1-3,8-11,16-17H2/b20-12+,21-13+
InChIKeyDNHVRAGCKUGPLK-ZIOPAAQOSA-N
XLogP4.76
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.56
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4-Benzylpiperidin-1-yl)-[1-(4-fluorophenyl)sulfonylpiperidin-3-yl]methanone
CID 3564796
[1-(4-fluorophenyl)sulfonylpiperidin-3-yl]-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methanone
CID 17483939
5-[(1,1-Dioxido-4-thiomorpholinyl)carbonyl]-1-(3-fluorobenzyl)-2-piperidinone
CID 45224354
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
(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-1-(3-piperidin-1-ylpropanoyl)piperidin-4-one
CID 139378382
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
1-[(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]piperidin-1-yl]-3-(2,5-dihydropyrrol-1-yl)propan-1-one
CID 176053022
(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-1-[3-(3-methylsulfonylpyrrolidin-1-yl)propanoyl]piperidin-4-one
CID 178940309
(4-benzylpiperidin-1-yl)-[(3S)-1-(4-fluorophenyl)sulfonylpiperidin-3-yl]methanone
CID 1531005
(4-benzylpiperidin-1-yl)-[(3R)-1-(4-fluorophenyl)sulfonylpiperidin-3-yl]methanone
CID 1531006
[1-(2-Fluorophenyl)sulfonylpiperidin-4-yl]-[4-(3-phenylprop-2-enyl)piperazin-1-yl]methanone
CID 4885422

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-piperidin-1-ylpropan-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-piperidin-1-ylpropan-1-one (CID 139371660) is 1-[(2E,6E)-2,6-bis[(3,4-difluorophenyl)methylidene]-1,1-dioxo-1,4-thiazinan-4-yl]-3-piperidin-1-ylpropan-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-piperidin-1-ylpropan-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-piperidin-1-ylpropan-1-one is O=C(CCN1CCCCC1)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-piperidin-1-ylpropan-1-one?
The InChIKey is DNHVRAGCKUGPLK-ZIOPAAQOSA-N. The full InChI is InChI=1S/C26H26F4N2O3S/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(36(20,34)35)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]-1,1-dioxo-1,4-thiazinan-4-yl]-3-piperidin-1-ylpropan-1-one?
1-[(2E,6E)-2,6-bis[(3,4-difluorophenyl)methylidene]-1,1-dioxo-1,4-thiazinan-4-yl]-3-piperidin-1-ylpropan-1-one has a molecular weight of 522.56 g/mol, XLogP of 4.76, 5 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-piperidin-1-ylpropan-1-one is sourced from PubChem (CID 139371660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).