2-(1,1-dioxo-1,4-thiazinan-4-yl)-1-[4-[6-methyl-3-(1,3-thiazolidine-3-carbonyl)-2-pyridinyl]piperidin-1-yl]ethanone

C21H30N4O4S2 — CID 3803524

IUPAC2-(1,1-dioxo-1,4-thiazinan-4-yl)-1-[4-[6-methyl-3-(1,3-thiazolidine-3-carbonyl)-2-pyridinyl]piperidin-1-yl]ethanone
SMILESCc1ccc(C(=O)N2CCSC2)c(C2CCN(C(=O)CN3CCS(=O)(=O)CC3)CC2)n1
InChIInChI=1S/C21H30N4O4S2/c1-16-2-3-18(21(27)25-8-11-30-15-25)20(22-16)17-4-6-24(7-5-17)19(26)14-23-9-12-31(28,29)13-10-23/h2-3,17H,4-15H2,1H3
InChIKeyKNQHVGIXNBMTHA-UHFFFAOYSA-N
MW466.63 g/mol
LogP0.97
Rot. Bonds4

About 2-(1,1-dioxo-1,4-thiazinan-4-yl)-1-[4-[6-methyl-3-(1,3-thiazolidine-3-carbonyl)-2-pyridinyl]piperidin-1-yl]ethanone

2-(1,1-dioxo-1,4-thiazinan-4-yl)-1-[4-[6-methyl-3-(1,3-thiazolidine-3-carbonyl)-2-pyridinyl]piperidin-1-yl]ethanone (PubChem CID 3803524) has the molecular formula C21H30N4O4S2 and a molecular weight of 466.63 g/mol. Its IUPAC name is 2-(1,1-dioxo-1,4-thiazinan-4-yl)-1-[4-[6-methyl-3-(1,3-thiazolidine-3-carbonyl)-2-pyridinyl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(1,1-dioxo-1,4-thiazinan-4-yl)-1-[4-[6-methyl-3-(1,3-thiazolidine-3-carbonyl)-2-pyridinyl]piperidin-1-yl]ethanone
PubChem CID3803524
Molecular FormulaC21H30N4O4S2
Molecular Weight466.63 g/mol
Exact Mass466.17
IUPAC Name2-(1,1-dioxo-1,4-thiazinan-4-yl)-1-[4-[6-methyl-3-(1,3-thiazolidine-3-carbonyl)-2-pyridinyl]piperidin-1-yl]ethanone
SMILESCc1ccc(C(=O)N2CCSC2)c(C2CCN(C(=O)CN3CCS(=O)(=O)CC3)CC2)n1
InChIInChI=1S/C21H30N4O4S2/c1-16-2-3-18(21(27)25-8-11-30-15-25)20(22-16)17-4-6-24(7-5-17)19(26)14-23-9-12-31(28,29)13-10-23/h2-3,17H,4-15H2,1H3
InChIKeyKNQHVGIXNBMTHA-UHFFFAOYSA-N
XLogP0.97
TPSA90.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.63
LogP ≤ 50.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxo-1,4-thiazinan-4-yl)-1-[4-[6-methyl-3-(1,3-thiazolidine-3-carbonyl)-2-pyridinyl]piperidin-1-yl]ethanone?
The IUPAC name of 2-(1,1-dioxo-1,4-thiazinan-4-yl)-1-[4-[6-methyl-3-(1,3-thiazolidine-3-carbonyl)-2-pyridinyl]piperidin-1-yl]ethanone (CID 3803524) is 2-(1,1-dioxo-1,4-thiazinan-4-yl)-1-[4-[6-methyl-3-(1,3-thiazolidine-3-carbonyl)-2-pyridinyl]piperidin-1-yl]ethanone.
What is the SMILES notation for 2-(1,1-dioxo-1,4-thiazinan-4-yl)-1-[4-[6-methyl-3-(1,3-thiazolidine-3-carbonyl)-2-pyridinyl]piperidin-1-yl]ethanone?
The canonical SMILES for 2-(1,1-dioxo-1,4-thiazinan-4-yl)-1-[4-[6-methyl-3-(1,3-thiazolidine-3-carbonyl)-2-pyridinyl]piperidin-1-yl]ethanone is Cc1ccc(C(=O)N2CCSC2)c(C2CCN(C(=O)CN3CCS(=O)(=O)CC3)CC2)n1.
What is the InChIKey of 2-(1,1-dioxo-1,4-thiazinan-4-yl)-1-[4-[6-methyl-3-(1,3-thiazolidine-3-carbonyl)-2-pyridinyl]piperidin-1-yl]ethanone?
The InChIKey is KNQHVGIXNBMTHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O4S2/c1-16-2-3-18(21(27)25-8-11-30-15-25)20(22-16)17-4-6-24(7-5-17)19(26)14-23-9-12-31(28,29)13-10-23/h2-3,17H,4-15H2,1H3.
What are the key properties of 2-(1,1-dioxo-1,4-thiazinan-4-yl)-1-[4-[6-methyl-3-(1,3-thiazolidine-3-carbonyl)-2-pyridinyl]piperidin-1-yl]ethanone?
2-(1,1-dioxo-1,4-thiazinan-4-yl)-1-[4-[6-methyl-3-(1,3-thiazolidine-3-carbonyl)-2-pyridinyl]piperidin-1-yl]ethanone has a molecular weight of 466.63 g/mol, XLogP of 0.97, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxo-1,4-thiazinan-4-yl)-1-[4-[6-methyl-3-(1,3-thiazolidine-3-carbonyl)-2-pyridinyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 3803524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).