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

C14H23N3O2S — CID 80630835

IUPACN-[[6-(1,1-dioxo-1,4-thiazinan-4-yl)-5-methyl-3-pyridinyl]methyl]propan-1-amine
SMILESCCCNCc1cnc(N2CCS(=O)(=O)CC2)c(C)c1
InChIInChI=1S/C14H23N3O2S/c1-3-4-15-10-13-9-12(2)14(16-11-13)17-5-7-20(18,19)8-6-17/h9,11,15H,3-8,10H2,1-2H3
InChIKeyKVLAWTLQSRTZSU-UHFFFAOYSA-N
MW297.42 g/mol
LogP1.12
Rot. Bonds5

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

N-[[6-(1,1-dioxo-1,4-thiazinan-4-yl)-5-methyl-3-pyridinyl]methyl]propan-1-amine (PubChem CID 80630835) has the molecular formula C14H23N3O2S and a molecular weight of 297.42 g/mol. Its IUPAC name is N-[[6-(1,1-dioxo-1,4-thiazinan-4-yl)-5-methyl-3-pyridinyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[6-(1,1-dioxo-1,4-thiazinan-4-yl)-5-methyl-3-pyridinyl]methyl]propan-1-amine
PubChem CID80630835
Molecular FormulaC14H23N3O2S
Molecular Weight297.42 g/mol
Exact Mass297.15
IUPAC NameN-[[6-(1,1-dioxo-1,4-thiazinan-4-yl)-5-methyl-3-pyridinyl]methyl]propan-1-amine
SMILESCCCNCc1cnc(N2CCS(=O)(=O)CC2)c(C)c1
InChIInChI=1S/C14H23N3O2S/c1-3-4-15-10-13-9-12(2)14(16-11-13)17-5-7-20(18,19)8-6-17/h9,11,15H,3-8,10H2,1-2H3
InChIKeyKVLAWTLQSRTZSU-UHFFFAOYSA-N
XLogP1.12
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.42
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[6-(1,1-dioxo-1,4-thiazinan-4-yl)-5-methyl-3-pyridinyl]methyl]propan-1-amine?
The IUPAC name of N-[[6-(1,1-dioxo-1,4-thiazinan-4-yl)-5-methyl-3-pyridinyl]methyl]propan-1-amine (CID 80630835) is N-[[6-(1,1-dioxo-1,4-thiazinan-4-yl)-5-methyl-3-pyridinyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[6-(1,1-dioxo-1,4-thiazinan-4-yl)-5-methyl-3-pyridinyl]methyl]propan-1-amine?
The canonical SMILES for N-[[6-(1,1-dioxo-1,4-thiazinan-4-yl)-5-methyl-3-pyridinyl]methyl]propan-1-amine is CCCNCc1cnc(N2CCS(=O)(=O)CC2)c(C)c1.
What is the InChIKey of N-[[6-(1,1-dioxo-1,4-thiazinan-4-yl)-5-methyl-3-pyridinyl]methyl]propan-1-amine?
The InChIKey is KVLAWTLQSRTZSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O2S/c1-3-4-15-10-13-9-12(2)14(16-11-13)17-5-7-20(18,19)8-6-17/h9,11,15H,3-8,10H2,1-2H3.
What are the key properties of N-[[6-(1,1-dioxo-1,4-thiazinan-4-yl)-5-methyl-3-pyridinyl]methyl]propan-1-amine?
N-[[6-(1,1-dioxo-1,4-thiazinan-4-yl)-5-methyl-3-pyridinyl]methyl]propan-1-amine has a molecular weight of 297.42 g/mol, XLogP of 1.12, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-(1,1-dioxo-1,4-thiazinan-4-yl)-5-methyl-3-pyridinyl]methyl]propan-1-amine is sourced from PubChem (CID 80630835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).