(2S)-1-[4-(1,1-dioxo-1,4-thiazinan-4-yl)piperidin-1-yl]-2-pyrrol-1-ylpropan-1-one

C16H25N3O3S — CID 100687514

IUPAC(2S)-1-[4-(1,1-dioxo-1,4-thiazinan-4-yl)piperidin-1-yl]-2-pyrrol-1-ylpropan-1-one
SMILESC[C@@H](C(=O)N1CCC(N2CCS(=O)(=O)CC2)CC1)n1cccc1
InChIInChI=1S/C16H25N3O3S/c1-14(17-6-2-3-7-17)16(20)19-8-4-15(5-9-19)18-10-12-23(21,22)13-11-18/h2-3,6-7,14-15H,4-5,8-13H2,1H3/t14-/m0/s1
InChIKeyWMYJCXMRVSFTGG-AWEZNQCLSA-N
MW339.46 g/mol
LogP0.77
Rot. Bonds3

About (2S)-1-[4-(1,1-dioxo-1,4-thiazinan-4-yl)piperidin-1-yl]-2-pyrrol-1-ylpropan-1-one

(2S)-1-[4-(1,1-dioxo-1,4-thiazinan-4-yl)piperidin-1-yl]-2-pyrrol-1-ylpropan-1-one (PubChem CID 100687514) has the molecular formula C16H25N3O3S and a molecular weight of 339.46 g/mol. Its IUPAC name is (2S)-1-[4-(1,1-dioxo-1,4-thiazinan-4-yl)piperidin-1-yl]-2-pyrrol-1-ylpropan-1-one.

Molecular Properties

Compound Name(2S)-1-[4-(1,1-dioxo-1,4-thiazinan-4-yl)piperidin-1-yl]-2-pyrrol-1-ylpropan-1-one
PubChem CID100687514
Molecular FormulaC16H25N3O3S
Molecular Weight339.46 g/mol
Exact Mass339.16
IUPAC Name(2S)-1-[4-(1,1-dioxo-1,4-thiazinan-4-yl)piperidin-1-yl]-2-pyrrol-1-ylpropan-1-one
SMILESC[C@@H](C(=O)N1CCC(N2CCS(=O)(=O)CC2)CC1)n1cccc1
InChIInChI=1S/C16H25N3O3S/c1-14(17-6-2-3-7-17)16(20)19-8-4-15(5-9-19)18-10-12-23(21,22)13-11-18/h2-3,6-7,14-15H,4-5,8-13H2,1H3/t14-/m0/s1
InChIKeyWMYJCXMRVSFTGG-AWEZNQCLSA-N
XLogP0.77
TPSA62.62 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.46
LogP ≤ 50.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-(1,1-dioxo-1,4-thiazinan-4-yl)piperidin-1-yl]-2-prop-2-enylpent-4-en-1-one
CID 75522596
1-[4-(1,1-dioxo-1,4-thiazinan-4-yl)piperidin-1-yl]butane-1,3-dione
CID 110183051
1-morpholin-4-yl-2-pyrrol-1-ylpropan-1-one
CID 112690185
(2R)-2-(4-piperidin-1-ylpiperidin-1-yl)-1-pyrrolidin-1-ylpropan-1-one
CID 1439732
1-(4-cyclopropylpiperazin-1-yl)-2-sulfanylpropan-1-one
CID 107024691
1-[4-(1,1-dioxo-1,4-thiazinan-4-yl)piperidine-1-carbonyl]-4-phenylpiperidine-4-carboxylic acid
CID 68513152
1-(1,1-dioxo-1,4-thiazinan-4-yl)-2-(2-propan-2-ylimidazol-1-yl)propan-1-one
CID 72937551
2-amino-1-(4-pyrrolidin-1-ylpiperidin-1-yl)propan-1-one
CID 61041479
[4-(1,1-dioxo-1,4-thiazinan-4-yl)piperidin-1-yl]-(2-ethoxy-3-fluorophenyl)methanone
CID 136521521
2-pyrazol-1-yl-1-[4-(triazol-2-yl)piperidin-1-yl]propan-1-one
CID 121165072
4-(4-tert-butylcyclohexyl)-1,4-thiazinane 1,1-dioxide
CID 58394776
(2R)-2-amino-1-(4-morpholin-4-ylpiperidin-1-yl)propan-1-one
CID 129371509

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-(1,1-dioxo-1,4-thiazinan-4-yl)piperidin-1-yl]-2-pyrrol-1-ylpropan-1-one?
The IUPAC name of (2S)-1-[4-(1,1-dioxo-1,4-thiazinan-4-yl)piperidin-1-yl]-2-pyrrol-1-ylpropan-1-one (CID 100687514) is (2S)-1-[4-(1,1-dioxo-1,4-thiazinan-4-yl)piperidin-1-yl]-2-pyrrol-1-ylpropan-1-one.
What is the SMILES notation for (2S)-1-[4-(1,1-dioxo-1,4-thiazinan-4-yl)piperidin-1-yl]-2-pyrrol-1-ylpropan-1-one?
The canonical SMILES for (2S)-1-[4-(1,1-dioxo-1,4-thiazinan-4-yl)piperidin-1-yl]-2-pyrrol-1-ylpropan-1-one is C[C@@H](C(=O)N1CCC(N2CCS(=O)(=O)CC2)CC1)n1cccc1.
What is the InChIKey of (2S)-1-[4-(1,1-dioxo-1,4-thiazinan-4-yl)piperidin-1-yl]-2-pyrrol-1-ylpropan-1-one?
The InChIKey is WMYJCXMRVSFTGG-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H25N3O3S/c1-14(17-6-2-3-7-17)16(20)19-8-4-15(5-9-19)18-10-12-23(21,22)13-11-18/h2-3,6-7,14-15H,4-5,8-13H2,1H3/t14-/m0/s1.
What are the key properties of (2S)-1-[4-(1,1-dioxo-1,4-thiazinan-4-yl)piperidin-1-yl]-2-pyrrol-1-ylpropan-1-one?
(2S)-1-[4-(1,1-dioxo-1,4-thiazinan-4-yl)piperidin-1-yl]-2-pyrrol-1-ylpropan-1-one has a molecular weight of 339.46 g/mol, XLogP of 0.77, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-(1,1-dioxo-1,4-thiazinan-4-yl)piperidin-1-yl]-2-pyrrol-1-ylpropan-1-one is sourced from PubChem (CID 100687514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).