1-(2,6-dichlorophenyl)-2-[2-[[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-pyridinyl]amino]-4-pyridinyl]ethanone

C23H22Cl2N4O3S — CID 59618465

IUPAC1-(2,6-dichlorophenyl)-2-[2-[[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-pyridinyl]amino]-4-pyridinyl]ethanone
SMILESO=C(Cc1ccnc(Nc2ccc(CN3CCS(=O)(=O)CC3)cn2)c1)c1c(Cl)cccc1Cl
InChIInChI=1S/C23H22Cl2N4O3S/c24-18-2-1-3-19(25)23(18)20(30)12-16-6-7-26-22(13-16)28-21-5-4-17(14-27-21)15-29-8-10-33(31,32)11-9-29/h1-7,13-14H,8-12,15H2,(H,26,27,28)
InChIKeyDELIXGPUBLPYSU-UHFFFAOYSA-N
MW505.43 g/mol
LogP4.18
Rot. Bonds7

About 1-(2,6-dichlorophenyl)-2-[2-[[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-pyridinyl]amino]-4-pyridinyl]ethanone

1-(2,6-dichlorophenyl)-2-[2-[[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-pyridinyl]amino]-4-pyridinyl]ethanone (PubChem CID 59618465) has the molecular formula C23H22Cl2N4O3S and a molecular weight of 505.43 g/mol. Its IUPAC name is 1-(2,6-dichlorophenyl)-2-[2-[[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-pyridinyl]amino]-4-pyridinyl]ethanone.

Molecular Properties

Compound Name1-(2,6-dichlorophenyl)-2-[2-[[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-pyridinyl]amino]-4-pyridinyl]ethanone
PubChem CID59618465
Molecular FormulaC23H22Cl2N4O3S
Molecular Weight505.43 g/mol
Exact Mass504.08
IUPAC Name1-(2,6-dichlorophenyl)-2-[2-[[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-pyridinyl]amino]-4-pyridinyl]ethanone
SMILESO=C(Cc1ccnc(Nc2ccc(CN3CCS(=O)(=O)CC3)cn2)c1)c1c(Cl)cccc1Cl
InChIInChI=1S/C23H22Cl2N4O3S/c24-18-2-1-3-19(25)23(18)20(30)12-16-6-7-26-22(13-16)28-21-5-4-17(14-27-21)15-29-8-10-33(31,32)11-9-29/h1-7,13-14H,8-12,15H2,(H,26,27,28)
InChIKeyDELIXGPUBLPYSU-UHFFFAOYSA-N
XLogP4.18
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.43
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dichlorophenyl)-2-[2-[[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-pyridinyl]amino]-4-pyridinyl]ethanone?
The IUPAC name of 1-(2,6-dichlorophenyl)-2-[2-[[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-pyridinyl]amino]-4-pyridinyl]ethanone (CID 59618465) is 1-(2,6-dichlorophenyl)-2-[2-[[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-pyridinyl]amino]-4-pyridinyl]ethanone.
What is the SMILES notation for 1-(2,6-dichlorophenyl)-2-[2-[[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-pyridinyl]amino]-4-pyridinyl]ethanone?
The canonical SMILES for 1-(2,6-dichlorophenyl)-2-[2-[[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-pyridinyl]amino]-4-pyridinyl]ethanone is O=C(Cc1ccnc(Nc2ccc(CN3CCS(=O)(=O)CC3)cn2)c1)c1c(Cl)cccc1Cl.
What is the InChIKey of 1-(2,6-dichlorophenyl)-2-[2-[[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-pyridinyl]amino]-4-pyridinyl]ethanone?
The InChIKey is DELIXGPUBLPYSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22Cl2N4O3S/c24-18-2-1-3-19(25)23(18)20(30)12-16-6-7-26-22(13-16)28-21-5-4-17(14-27-21)15-29-8-10-33(31,32)11-9-29/h1-7,13-14H,8-12,15H2,(H,26,27,28).
What are the key properties of 1-(2,6-dichlorophenyl)-2-[2-[[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-pyridinyl]amino]-4-pyridinyl]ethanone?
1-(2,6-dichlorophenyl)-2-[2-[[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-pyridinyl]amino]-4-pyridinyl]ethanone has a molecular weight of 505.43 g/mol, XLogP of 4.18, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dichlorophenyl)-2-[2-[[5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-pyridinyl]amino]-4-pyridinyl]ethanone is sourced from PubChem (CID 59618465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).