1-[6-(1,1-dioxo-1,4-thiazinan-4-yl)-5-methyl-3-pyridinyl]butan-2-amine

C14H23N3O2S — CID 80634124

IUPAC1-[6-(1,1-dioxo-1,4-thiazinan-4-yl)-5-methyl-3-pyridinyl]butan-2-amine
SMILESCCC(N)Cc1cnc(N2CCS(=O)(=O)CC2)c(C)c1
InChIInChI=1S/C14H23N3O2S/c1-3-13(15)9-12-8-11(2)14(16-10-12)17-4-6-20(18,19)7-5-17/h8,10,13H,3-7,9,15H2,1-2H3
InChIKeyCQLJDWYNTMVEIF-UHFFFAOYSA-N
MW297.42 g/mol
LogP0.90
Rot. Bonds4

About 1-[6-(1,1-dioxo-1,4-thiazinan-4-yl)-5-methyl-3-pyridinyl]butan-2-amine

1-[6-(1,1-dioxo-1,4-thiazinan-4-yl)-5-methyl-3-pyridinyl]butan-2-amine (PubChem CID 80634124) has the molecular formula C14H23N3O2S and a molecular weight of 297.42 g/mol. Its IUPAC name is 1-[6-(1,1-dioxo-1,4-thiazinan-4-yl)-5-methyl-3-pyridinyl]butan-2-amine.

Molecular Properties

Compound Name1-[6-(1,1-dioxo-1,4-thiazinan-4-yl)-5-methyl-3-pyridinyl]butan-2-amine
PubChem CID80634124
Molecular FormulaC14H23N3O2S
Molecular Weight297.42 g/mol
Exact Mass297.15
IUPAC Name1-[6-(1,1-dioxo-1,4-thiazinan-4-yl)-5-methyl-3-pyridinyl]butan-2-amine
SMILESCCC(N)Cc1cnc(N2CCS(=O)(=O)CC2)c(C)c1
InChIInChI=1S/C14H23N3O2S/c1-3-13(15)9-12-8-11(2)14(16-10-12)17-4-6-20(18,19)7-5-17/h8,10,13H,3-7,9,15H2,1-2H3
InChIKeyCQLJDWYNTMVEIF-UHFFFAOYSA-N
XLogP0.90
TPSA76.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.42
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[6-(1,1-dioxo-1,4-thiazinan-4-yl)-5-methyl-3-pyridinyl]butan-2-amine?
The IUPAC name of 1-[6-(1,1-dioxo-1,4-thiazinan-4-yl)-5-methyl-3-pyridinyl]butan-2-amine (CID 80634124) is 1-[6-(1,1-dioxo-1,4-thiazinan-4-yl)-5-methyl-3-pyridinyl]butan-2-amine.
What is the SMILES notation for 1-[6-(1,1-dioxo-1,4-thiazinan-4-yl)-5-methyl-3-pyridinyl]butan-2-amine?
The canonical SMILES for 1-[6-(1,1-dioxo-1,4-thiazinan-4-yl)-5-methyl-3-pyridinyl]butan-2-amine is CCC(N)Cc1cnc(N2CCS(=O)(=O)CC2)c(C)c1.
What is the InChIKey of 1-[6-(1,1-dioxo-1,4-thiazinan-4-yl)-5-methyl-3-pyridinyl]butan-2-amine?
The InChIKey is CQLJDWYNTMVEIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O2S/c1-3-13(15)9-12-8-11(2)14(16-10-12)17-4-6-20(18,19)7-5-17/h8,10,13H,3-7,9,15H2,1-2H3.
What are the key properties of 1-[6-(1,1-dioxo-1,4-thiazinan-4-yl)-5-methyl-3-pyridinyl]butan-2-amine?
1-[6-(1,1-dioxo-1,4-thiazinan-4-yl)-5-methyl-3-pyridinyl]butan-2-amine has a molecular weight of 297.42 g/mol, XLogP of 0.90, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(1,1-dioxo-1,4-thiazinan-4-yl)-5-methyl-3-pyridinyl]butan-2-amine is sourced from PubChem (CID 80634124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).