1-[4-(1,1-dioxo-1,4-thiazinan-4-yl)piperidin-1-yl]-2-prop-2-enylpent-4-en-1-one

C17H28N2O3S — CID 75522596

IUPAC1-[4-(1,1-dioxo-1,4-thiazinan-4-yl)piperidin-1-yl]-2-prop-2-enylpent-4-en-1-one
SMILESC=CCC(CC=C)C(=O)N1CCC(N2CCS(=O)(=O)CC2)CC1
InChIInChI=1S/C17H28N2O3S/c1-3-5-15(6-4-2)17(20)19-9-7-16(8-10-19)18-11-13-23(21,22)14-12-18/h3-4,15-16H,1-2,5-14H2
InChIKeyBRRSWRZLCWVZHF-UHFFFAOYSA-N
MW340.49 g/mol
LogP1.48
Rot. Bonds6

About 1-[4-(1,1-dioxo-1,4-thiazinan-4-yl)piperidin-1-yl]-2-prop-2-enylpent-4-en-1-one

1-[4-(1,1-dioxo-1,4-thiazinan-4-yl)piperidin-1-yl]-2-prop-2-enylpent-4-en-1-one (PubChem CID 75522596) has the molecular formula C17H28N2O3S and a molecular weight of 340.49 g/mol. Its IUPAC name is 1-[4-(1,1-dioxo-1,4-thiazinan-4-yl)piperidin-1-yl]-2-prop-2-enylpent-4-en-1-one.

Molecular Properties

Compound Name1-[4-(1,1-dioxo-1,4-thiazinan-4-yl)piperidin-1-yl]-2-prop-2-enylpent-4-en-1-one
PubChem CID75522596
Molecular FormulaC17H28N2O3S
Molecular Weight340.49 g/mol
Exact Mass340.18
IUPAC Name1-[4-(1,1-dioxo-1,4-thiazinan-4-yl)piperidin-1-yl]-2-prop-2-enylpent-4-en-1-one
SMILESC=CCC(CC=C)C(=O)N1CCC(N2CCS(=O)(=O)CC2)CC1
InChIInChI=1S/C17H28N2O3S/c1-3-5-15(6-4-2)17(20)19-9-7-16(8-10-19)18-11-13-23(21,22)14-12-18/h3-4,15-16H,1-2,5-14H2
InChIKeyBRRSWRZLCWVZHF-UHFFFAOYSA-N
XLogP1.48
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.49
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(2S)-1-[4-(1,1-dioxo-1,4-thiazinan-4-yl)piperidin-1-yl]-2-pyrrol-1-ylpropan-1-one
CID 100687514
1-[4-(1-aminoethyl)piperidin-1-yl]-2-prop-2-enylpent-4-en-1-one;hydrochloride
CID 119517747
1-[4-(1,1-dioxo-1,4-thiazinan-4-yl)piperidin-1-yl]butane-1,3-dione
CID 110183051
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-prop-2-enylpent-4-en-1-one
CID 119484224
1-(1,4-diazepan-1-yl)-2-prop-2-enylpent-4-en-1-one
CID 119415239
1-[3-(methylamino)piperidin-1-yl]-2-prop-2-enylpent-4-en-1-one
CID 119489018
2-(prop-2-enylamino)-1-(4-pyrrolidin-1-ylpiperidin-1-yl)ethanone
CID 79280161
2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)piperidin-1-yl]ethanamine
CID 63632366
4-(1-propylpiperidin-4-yl)-1,4-thiazinane 1,1-dioxide
CID 91401399
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-prop-2-enylpent-4-en-1-one
CID 120807181
(2S)-1-(2-prop-2-enylpent-4-enoyl)pyrrolidine-2-carboxylic acid
CID 119364894
1-(4-cyclopentylpiperazin-1-yl)-2-ethylbutan-1-one
CID 110708879

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,1-dioxo-1,4-thiazinan-4-yl)piperidin-1-yl]-2-prop-2-enylpent-4-en-1-one?
The IUPAC name of 1-[4-(1,1-dioxo-1,4-thiazinan-4-yl)piperidin-1-yl]-2-prop-2-enylpent-4-en-1-one (CID 75522596) is 1-[4-(1,1-dioxo-1,4-thiazinan-4-yl)piperidin-1-yl]-2-prop-2-enylpent-4-en-1-one.
What is the SMILES notation for 1-[4-(1,1-dioxo-1,4-thiazinan-4-yl)piperidin-1-yl]-2-prop-2-enylpent-4-en-1-one?
The canonical SMILES for 1-[4-(1,1-dioxo-1,4-thiazinan-4-yl)piperidin-1-yl]-2-prop-2-enylpent-4-en-1-one is C=CCC(CC=C)C(=O)N1CCC(N2CCS(=O)(=O)CC2)CC1.
What is the InChIKey of 1-[4-(1,1-dioxo-1,4-thiazinan-4-yl)piperidin-1-yl]-2-prop-2-enylpent-4-en-1-one?
The InChIKey is BRRSWRZLCWVZHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O3S/c1-3-5-15(6-4-2)17(20)19-9-7-16(8-10-19)18-11-13-23(21,22)14-12-18/h3-4,15-16H,1-2,5-14H2.
What are the key properties of 1-[4-(1,1-dioxo-1,4-thiazinan-4-yl)piperidin-1-yl]-2-prop-2-enylpent-4-en-1-one?
1-[4-(1,1-dioxo-1,4-thiazinan-4-yl)piperidin-1-yl]-2-prop-2-enylpent-4-en-1-one has a molecular weight of 340.49 g/mol, XLogP of 1.48, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,1-dioxo-1,4-thiazinan-4-yl)piperidin-1-yl]-2-prop-2-enylpent-4-en-1-one is sourced from PubChem (CID 75522596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).