4-[[1-[2-[2-(2-propoxyethoxy)ethoxy]ethyl]triazol-4-yl]methyl]-1,4-thiazinane 1,1-dioxide

C16H30N4O5S — CID 158632737

IUPAC4-[[1-[2-[2-(2-propoxyethoxy)ethoxy]ethyl]triazol-4-yl]methyl]-1,4-thiazinane 1,1-dioxide
SMILESCCCOCCOCCOCCn1cc(CN2CCS(=O)(=O)CC2)nn1
InChIInChI=1S/C16H30N4O5S/c1-2-6-23-8-10-25-11-9-24-7-3-20-15-16(17-18-20)14-19-4-12-26(21,22)13-5-19/h15H,2-14H2,1H3
InChIKeyLHELRRLDUFBJRO-UHFFFAOYSA-N
MW390.51 g/mol
LogP-0.03
Rot. Bonds13

About 4-[[1-[2-[2-(2-propoxyethoxy)ethoxy]ethyl]triazol-4-yl]methyl]-1,4-thiazinane 1,1-dioxide

4-[[1-[2-[2-(2-propoxyethoxy)ethoxy]ethyl]triazol-4-yl]methyl]-1,4-thiazinane 1,1-dioxide (PubChem CID 158632737) has the molecular formula C16H30N4O5S and a molecular weight of 390.51 g/mol. Its IUPAC name is 4-[[1-[2-[2-(2-propoxyethoxy)ethoxy]ethyl]triazol-4-yl]methyl]-1,4-thiazinane 1,1-dioxide.

Molecular Properties

Compound Name4-[[1-[2-[2-(2-propoxyethoxy)ethoxy]ethyl]triazol-4-yl]methyl]-1,4-thiazinane 1,1-dioxide
PubChem CID158632737
Molecular FormulaC16H30N4O5S
Molecular Weight390.51 g/mol
Exact Mass390.19
IUPAC Name4-[[1-[2-[2-(2-propoxyethoxy)ethoxy]ethyl]triazol-4-yl]methyl]-1,4-thiazinane 1,1-dioxide
SMILESCCCOCCOCCOCCn1cc(CN2CCS(=O)(=O)CC2)nn1
InChIInChI=1S/C16H30N4O5S/c1-2-6-23-8-10-25-11-9-24-7-3-20-15-16(17-18-20)14-19-4-12-26(21,22)13-5-19/h15H,2-14H2,1H3
InChIKeyLHELRRLDUFBJRO-UHFFFAOYSA-N
XLogP-0.03
TPSA95.78 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.51
LogP ≤ 5-0.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[2-[2-[2-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]-2-methylpropan-2-amine
CID 130382935
N-[2-[2-[2-[2-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]-2-ethylbicyclo[1.1.0]butan-2-amine
CID 163690044
2-[2-[2-[2-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethylcarbamic acid
CID 146315804
2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethanamine;2-[2-[2-[2-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethanamine
CID 162049312
2-[2-[2-[2-[2-[5-deuterio-4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethanamine
CID 167345236
[1-[2-(2-propoxyethoxy)ethyl]triazol-4-yl]methanamine
CID 63684971
2-[2-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]triazol-1-yl]ethoxy]ethanamine;6-[2-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]triazol-1-yl]ethoxy]-2-methylhex-1-en-3-one;methane;2-methylprop-2-enoyl chloride
CID 162018725
3-butan-2-yl-1-[[1-[2-(2-propoxyethoxy)ethyl]triazol-4-yl]methyl]pyrrolidine-2,5-dione
CID 167448063
4-(2,2-dimethylpropyl)-1-[2-(2-propoxyethoxy)ethyl]triazole
CID 158140724
4-(2-methylpropyl)-1-(2-propoxyethyl)triazole
CID 118041077
N-[[1-(2-propoxyethyl)triazol-4-yl]methyl]ethanamine
CID 62450786
3-[1-(2-propoxyethyl)triazol-4-yl]propanoic acid
CID 107461014

Frequently Asked Questions

What is the IUPAC name of 4-[[1-[2-[2-(2-propoxyethoxy)ethoxy]ethyl]triazol-4-yl]methyl]-1,4-thiazinane 1,1-dioxide?
The IUPAC name of 4-[[1-[2-[2-(2-propoxyethoxy)ethoxy]ethyl]triazol-4-yl]methyl]-1,4-thiazinane 1,1-dioxide (CID 158632737) is 4-[[1-[2-[2-(2-propoxyethoxy)ethoxy]ethyl]triazol-4-yl]methyl]-1,4-thiazinane 1,1-dioxide.
What is the SMILES notation for 4-[[1-[2-[2-(2-propoxyethoxy)ethoxy]ethyl]triazol-4-yl]methyl]-1,4-thiazinane 1,1-dioxide?
The canonical SMILES for 4-[[1-[2-[2-(2-propoxyethoxy)ethoxy]ethyl]triazol-4-yl]methyl]-1,4-thiazinane 1,1-dioxide is CCCOCCOCCOCCn1cc(CN2CCS(=O)(=O)CC2)nn1.
What is the InChIKey of 4-[[1-[2-[2-(2-propoxyethoxy)ethoxy]ethyl]triazol-4-yl]methyl]-1,4-thiazinane 1,1-dioxide?
The InChIKey is LHELRRLDUFBJRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N4O5S/c1-2-6-23-8-10-25-11-9-24-7-3-20-15-16(17-18-20)14-19-4-12-26(21,22)13-5-19/h15H,2-14H2,1H3.
What are the key properties of 4-[[1-[2-[2-(2-propoxyethoxy)ethoxy]ethyl]triazol-4-yl]methyl]-1,4-thiazinane 1,1-dioxide?
4-[[1-[2-[2-(2-propoxyethoxy)ethoxy]ethyl]triazol-4-yl]methyl]-1,4-thiazinane 1,1-dioxide has a molecular weight of 390.51 g/mol, XLogP of -0.03, 13 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[2-[2-(2-propoxyethoxy)ethoxy]ethyl]triazol-4-yl]methyl]-1,4-thiazinane 1,1-dioxide is sourced from PubChem (CID 158632737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).