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

C21H37N5O5S — CID 163690044

IUPACN-[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
SMILESCCC1(NCCOCCOCCOCCn2cc(CN3CCS(=O)(=O)CC3)nn2)C2CC21
InChIInChI=1S/C21H37N5O5S/c1-2-21(19-15-20(19)21)22-3-7-29-9-11-31-12-10-30-8-4-26-17-18(23-24-26)16-25-5-13-32(27,28)14-6-25/h17,19-20,22H,2-16H2,1H3
InChIKeyJSEZWIKEWRZTNG-UHFFFAOYSA-N
MW471.62 g/mol
LogP-0.05
Rot. Bonds16

About 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

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 (PubChem CID 163690044) has the molecular formula C21H37N5O5S and a molecular weight of 471.62 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID163690044
Molecular FormulaC21H37N5O5S
Molecular Weight471.62 g/mol
Exact Mass471.25
IUPAC NameN-[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
SMILESCCC1(NCCOCCOCCOCCn2cc(CN3CCS(=O)(=O)CC3)nn2)C2CC21
InChIInChI=1S/C21H37N5O5S/c1-2-21(19-15-20(19)21)22-3-7-29-9-11-31-12-10-30-8-4-26-17-18(23-24-26)16-25-5-13-32(27,28)14-6-25/h17,19-20,22H,2-16H2,1H3
InChIKeyJSEZWIKEWRZTNG-UHFFFAOYSA-N
XLogP-0.05
TPSA107.81 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.62
LogP ≤ 5-0.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC1(NCCOCCOCCOCCn2cc(CN3CCS(=O)(=O)CC3)nn2)C2CC21.
What is the InChIKey of 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?
The InChIKey is JSEZWIKEWRZTNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37N5O5S/c1-2-21(19-15-20(19)21)22-3-7-29-9-11-31-12-10-30-8-4-26-17-18(23-24-26)16-25-5-13-32(27,28)14-6-25/h17,19-20,22H,2-16H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 471.62 g/mol, XLogP of -0.05, 16 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 163690044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).