3-(3,5-difluorophenyl)-6-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]-2-pyridin-3-ylinden-1-one;hydrochloride

C26H23ClF2N2O4S — CID 70316114

IUPAC3-(3,5-difluorophenyl)-6-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]-2-pyridin-3-ylinden-1-one;hydrochloride
SMILESCl.O=C1C(c2cccnc2)=C(c2cc(F)cc(F)c2)c2ccc(OCCN3CCS(=O)(=O)CC3)cc21
InChIInChI=1S/C26H22F2N2O4S.ClH/c27-19-12-18(13-20(28)14-19)24-22-4-3-21(34-9-6-30-7-10-35(32,33)11-8-30)15-23(22)26(31)25(24)17-2-1-5-29-16-17;/h1-5,12-16H,6-11H2;1H
InChIKeyGKESZFFGDWAEAP-UHFFFAOYSA-N
MW533.00 g/mol
LogP4.05
Rot. Bonds6

About 3-(3,5-difluorophenyl)-6-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]-2-pyridin-3-ylinden-1-one;hydrochloride

3-(3,5-difluorophenyl)-6-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]-2-pyridin-3-ylinden-1-one;hydrochloride (PubChem CID 70316114) has the molecular formula C26H23ClF2N2O4S and a molecular weight of 533.00 g/mol. Its IUPAC name is 3-(3,5-difluorophenyl)-6-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]-2-pyridin-3-ylinden-1-one;hydrochloride.

Molecular Properties

Compound Name3-(3,5-difluorophenyl)-6-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]-2-pyridin-3-ylinden-1-one;hydrochloride
PubChem CID70316114
Molecular FormulaC26H23ClF2N2O4S
Molecular Weight533.00 g/mol
Exact Mass532.10
IUPAC Name3-(3,5-difluorophenyl)-6-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]-2-pyridin-3-ylinden-1-one;hydrochloride
SMILESCl.O=C1C(c2cccnc2)=C(c2cc(F)cc(F)c2)c2ccc(OCCN3CCS(=O)(=O)CC3)cc21
InChIInChI=1S/C26H22F2N2O4S.ClH/c27-19-12-18(13-20(28)14-19)24-22-4-3-21(34-9-6-30-7-10-35(32,33)11-8-30)15-23(22)26(31)25(24)17-2-1-5-29-16-17;/h1-5,12-16H,6-11H2;1H
InChIKeyGKESZFFGDWAEAP-UHFFFAOYSA-N
XLogP4.05
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.00
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-(3,5-difluorophenyl)-6-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]-2-quinolin-3-ylinden-1-one
CID 51002237
3-(4-chlorophenyl)-6-(2-morpholin-4-ylethoxy)-2-pyridin-3-ylinden-1-one
CID 51002367
5-(2-morpholin-4-ylethoxy)-3-phenyl-2-pyridin-3-ylinden-1-one
CID 51002145
6-[3-(dimethylamino)propoxy]-3-phenyl-2-pyridin-3-ylinden-1-one;hydrochloride
CID 70314029
5-(2-morpholin-4-ylethoxy)-3-phenyl-2-pyridin-4-ylinden-1-one
CID 51002189
2-(3,4-difluorophenyl)-6-(2-morpholin-4-ylethoxy)-3-phenylinden-1-one
CID 51002326
2-(2,4-difluorophenyl)-6-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]inden-1-one
CID 152637818
6-methoxy-3-(1-methylpyrazol-4-yl)-2-pyridin-3-ylinden-1-one
CID 177165682
6-(2-morpholin-4-ylethoxy)-3-phenyl-2-quinolin-3-ylinden-1-one
CID 51002188
6-[2-(4-methylsulfonylpiperazin-1-yl)ethoxy]-2-pyrimidin-5-yl-3-[4-(trifluoromethyl)phenyl]inden-1-one
CID 51002538
3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]aniline
CID 43581101
2-phenyl-3-[4-(2-piperidin-1-ylethoxy)phenyl]inden-1-one
CID 10341464

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-difluorophenyl)-6-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]-2-pyridin-3-ylinden-1-one;hydrochloride?
The IUPAC name of 3-(3,5-difluorophenyl)-6-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]-2-pyridin-3-ylinden-1-one;hydrochloride (CID 70316114) is 3-(3,5-difluorophenyl)-6-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]-2-pyridin-3-ylinden-1-one;hydrochloride.
What is the SMILES notation for 3-(3,5-difluorophenyl)-6-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]-2-pyridin-3-ylinden-1-one;hydrochloride?
The canonical SMILES for 3-(3,5-difluorophenyl)-6-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]-2-pyridin-3-ylinden-1-one;hydrochloride is Cl.O=C1C(c2cccnc2)=C(c2cc(F)cc(F)c2)c2ccc(OCCN3CCS(=O)(=O)CC3)cc21.
What is the InChIKey of 3-(3,5-difluorophenyl)-6-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]-2-pyridin-3-ylinden-1-one;hydrochloride?
The InChIKey is GKESZFFGDWAEAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F2N2O4S.ClH/c27-19-12-18(13-20(28)14-19)24-22-4-3-21(34-9-6-30-7-10-35(32,33)11-8-30)15-23(22)26(31)25(24)17-2-1-5-29-16-17;/h1-5,12-16H,6-11H2;1H.
What are the key properties of 3-(3,5-difluorophenyl)-6-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]-2-pyridin-3-ylinden-1-one;hydrochloride?
3-(3,5-difluorophenyl)-6-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]-2-pyridin-3-ylinden-1-one;hydrochloride has a molecular weight of 533.00 g/mol, XLogP of 4.05, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-difluorophenyl)-6-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]-2-pyridin-3-ylinden-1-one;hydrochloride is sourced from PubChem (CID 70316114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).