2-[2-[2-[2-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethylcarbamic acid

C16H29N5O7S — CID 146315804

IUPAC2-[2-[2-[2-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethylcarbamic acid
SMILESO=C(O)NCCOCCOCCOCCn1cc(CN2CCS(=O)(=O)CC2)nn1
InChIInChI=1S/C16H29N5O7S/c22-16(23)17-1-5-26-7-9-28-10-8-27-6-2-21-14-15(18-19-21)13-20-3-11-29(24,25)12-4-20/h14,17H,1-13H2,(H,22,23)
InChIKeyQMXCDGPBDFLBEF-UHFFFAOYSA-N
MW435.50 g/mol
LogP-1.17
Rot. Bonds14

About 2-[2-[2-[2-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethylcarbamic acid

2-[2-[2-[2-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethylcarbamic acid (PubChem CID 146315804) has the molecular formula C16H29N5O7S and a molecular weight of 435.50 g/mol. Its IUPAC name is 2-[2-[2-[2-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethylcarbamic acid.

Molecular Properties

Compound Name2-[2-[2-[2-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethylcarbamic acid
PubChem CID146315804
Molecular FormulaC16H29N5O7S
Molecular Weight435.50 g/mol
Exact Mass435.18
IUPAC Name2-[2-[2-[2-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethylcarbamic acid
SMILESO=C(O)NCCOCCOCCOCCn1cc(CN2CCS(=O)(=O)CC2)nn1
InChIInChI=1S/C16H29N5O7S/c22-16(23)17-1-5-26-7-9-28-10-8-27-6-2-21-14-15(18-19-21)13-20-3-11-29(24,25)12-4-20/h14,17H,1-13H2,(H,22,23)
InChIKeyQMXCDGPBDFLBEF-UHFFFAOYSA-N
XLogP-1.17
TPSA145.11 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.50
LogP ≤ 5-1.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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
4-[[1-[2-[2-(2-propoxyethoxy)ethoxy]ethyl]triazol-4-yl]methyl]-1,4-thiazinane 1,1-dioxide
CID 158632737
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-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-[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
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
N-[2-[2-[2-(4-ethyltriazol-1-yl)ethoxy]ethoxy]ethyl]acetamide
CID 156664422
2-amino-3-[1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]triazol-4-yl]propanoic acid
CID 116735187
N-[2-[2-[2-[2-[2-[1-(2-propoxyethyl)triazol-4-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]pentanamide
CID 176686546
(3R)-3-tert-butyl-N-[2-[2-[2-[2-[2-[2-[2-[2-[4-[(3-tert-butyl-5-methylidene-2-oxopyrrolidin-1-yl)methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]pyrrolidine-1-carboxamide
CID 134402047
4-[2-[2-[2-(4-ethyltriazol-1-yl)ethoxy]ethoxy]ethoxy]butan-2-one
CID 167077241
1-(3,3-dimethylbutyl)-3-[2-[2-[2-[2-[2-[2-[2-[2-[4-[(3-methyl-2,5-dioxopyrrolidin-1-yl)methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]urea
CID 145076653

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[2-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethylcarbamic acid?
The IUPAC name of 2-[2-[2-[2-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethylcarbamic acid (CID 146315804) is 2-[2-[2-[2-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethylcarbamic acid.
What is the SMILES notation for 2-[2-[2-[2-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethylcarbamic acid?
The canonical SMILES for 2-[2-[2-[2-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethylcarbamic acid is O=C(O)NCCOCCOCCOCCn1cc(CN2CCS(=O)(=O)CC2)nn1.
What is the InChIKey of 2-[2-[2-[2-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethylcarbamic acid?
The InChIKey is QMXCDGPBDFLBEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N5O7S/c22-16(23)17-1-5-26-7-9-28-10-8-27-6-2-21-14-15(18-19-21)13-20-3-11-29(24,25)12-4-20/h14,17H,1-13H2,(H,22,23).
What are the key properties of 2-[2-[2-[2-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethylcarbamic acid?
2-[2-[2-[2-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethylcarbamic acid has a molecular weight of 435.50 g/mol, XLogP of -1.17, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[2-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethylcarbamic acid is sourced from PubChem (CID 146315804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).