1-[4-[(E)-2-(2,6-dimethylphenyl)ethenyl]piperidin-1-yl]-2-(1,1-dioxo-1,4-thiazinan-4-yl)ethanone

C21H30N2O3S — CID 10000480

IUPAC1-[4-[(E)-2-(2,6-dimethylphenyl)ethenyl]piperidin-1-yl]-2-(1,1-dioxo-1,4-thiazinan-4-yl)ethanone
SMILESCc1cccc(C)c1/C=C/C1CCN(C(=O)CN2CCS(=O)(=O)CC2)CC1
InChIInChI=1S/C21H30N2O3S/c1-17-4-3-5-18(2)20(17)7-6-19-8-10-23(11-9-19)21(24)16-22-12-14-27(25,26)15-13-22/h3-7,19H,8-16H2,1-2H3/b7-6+
InChIKeyBZELGSPDRRBDEI-VOTSOKGWSA-N
MW390.55 g/mol
LogP2.29
Rot. Bonds4

About 1-[4-[(E)-2-(2,6-dimethylphenyl)ethenyl]piperidin-1-yl]-2-(1,1-dioxo-1,4-thiazinan-4-yl)ethanone

1-[4-[(E)-2-(2,6-dimethylphenyl)ethenyl]piperidin-1-yl]-2-(1,1-dioxo-1,4-thiazinan-4-yl)ethanone (PubChem CID 10000480) has the molecular formula C21H30N2O3S and a molecular weight of 390.55 g/mol. Its IUPAC name is 1-[4-[(E)-2-(2,6-dimethylphenyl)ethenyl]piperidin-1-yl]-2-(1,1-dioxo-1,4-thiazinan-4-yl)ethanone.

Molecular Properties

Compound Name1-[4-[(E)-2-(2,6-dimethylphenyl)ethenyl]piperidin-1-yl]-2-(1,1-dioxo-1,4-thiazinan-4-yl)ethanone
PubChem CID10000480
Molecular FormulaC21H30N2O3S
Molecular Weight390.55 g/mol
Exact Mass390.20
IUPAC Name1-[4-[(E)-2-(2,6-dimethylphenyl)ethenyl]piperidin-1-yl]-2-(1,1-dioxo-1,4-thiazinan-4-yl)ethanone
SMILESCc1cccc(C)c1/C=C/C1CCN(C(=O)CN2CCS(=O)(=O)CC2)CC1
InChIInChI=1S/C21H30N2O3S/c1-17-4-3-5-18(2)20(17)7-6-19-8-10-23(11-9-19)21(24)16-22-12-14-27(25,26)15-13-22/h3-7,19H,8-16H2,1-2H3/b7-6+
InChIKeyBZELGSPDRRBDEI-VOTSOKGWSA-N
XLogP2.29
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.55
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(E)-2-(2,6-dimethylphenyl)ethenyl]piperidin-1-yl]-2-(1,1-dioxo-1,4-thiazinan-4-yl)ethanone?
The IUPAC name of 1-[4-[(E)-2-(2,6-dimethylphenyl)ethenyl]piperidin-1-yl]-2-(1,1-dioxo-1,4-thiazinan-4-yl)ethanone (CID 10000480) is 1-[4-[(E)-2-(2,6-dimethylphenyl)ethenyl]piperidin-1-yl]-2-(1,1-dioxo-1,4-thiazinan-4-yl)ethanone.
What is the SMILES notation for 1-[4-[(E)-2-(2,6-dimethylphenyl)ethenyl]piperidin-1-yl]-2-(1,1-dioxo-1,4-thiazinan-4-yl)ethanone?
The canonical SMILES for 1-[4-[(E)-2-(2,6-dimethylphenyl)ethenyl]piperidin-1-yl]-2-(1,1-dioxo-1,4-thiazinan-4-yl)ethanone is Cc1cccc(C)c1/C=C/C1CCN(C(=O)CN2CCS(=O)(=O)CC2)CC1.
What is the InChIKey of 1-[4-[(E)-2-(2,6-dimethylphenyl)ethenyl]piperidin-1-yl]-2-(1,1-dioxo-1,4-thiazinan-4-yl)ethanone?
The InChIKey is BZELGSPDRRBDEI-VOTSOKGWSA-N. The full InChI is InChI=1S/C21H30N2O3S/c1-17-4-3-5-18(2)20(17)7-6-19-8-10-23(11-9-19)21(24)16-22-12-14-27(25,26)15-13-22/h3-7,19H,8-16H2,1-2H3/b7-6+.
What are the key properties of 1-[4-[(E)-2-(2,6-dimethylphenyl)ethenyl]piperidin-1-yl]-2-(1,1-dioxo-1,4-thiazinan-4-yl)ethanone?
1-[4-[(E)-2-(2,6-dimethylphenyl)ethenyl]piperidin-1-yl]-2-(1,1-dioxo-1,4-thiazinan-4-yl)ethanone has a molecular weight of 390.55 g/mol, XLogP of 2.29, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(E)-2-(2,6-dimethylphenyl)ethenyl]piperidin-1-yl]-2-(1,1-dioxo-1,4-thiazinan-4-yl)ethanone is sourced from PubChem (CID 10000480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).