2-chloro-N-[2-[2-[2-[2-[4-[(1-oxo-1,4-thiazinan-4-yl)methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]acetamide

C17H30ClN5O5S — CID 134414665

IUPAC2-chloro-N-[2-[2-[2-[2-[4-[(1-oxo-1,4-thiazinan-4-yl)methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]acetamide
SMILESO=C(CCl)NCCOCCOCCOCCn1cc(CN2CCS(=O)CC2)nn1
InChIInChI=1S/C17H30ClN5O5S/c18-13-17(24)19-1-5-26-7-9-28-10-8-27-6-2-23-15-16(20-21-23)14-22-3-11-29(25)12-4-22/h15H,1-14H2,(H,19,24)
InChIKeyIPWODYQNAWZMME-UHFFFAOYSA-N
MW451.98 g/mol
LogP-0.75
Rot. Bonds15

About 2-chloro-N-[2-[2-[2-[2-[4-[(1-oxo-1,4-thiazinan-4-yl)methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]acetamide

2-chloro-N-[2-[2-[2-[2-[4-[(1-oxo-1,4-thiazinan-4-yl)methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]acetamide (PubChem CID 134414665) has the molecular formula C17H30ClN5O5S and a molecular weight of 451.98 g/mol. Its IUPAC name is 2-chloro-N-[2-[2-[2-[2-[4-[(1-oxo-1,4-thiazinan-4-yl)methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]acetamide.

Molecular Properties

Compound Name2-chloro-N-[2-[2-[2-[2-[4-[(1-oxo-1,4-thiazinan-4-yl)methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]acetamide
PubChem CID134414665
Molecular FormulaC17H30ClN5O5S
Molecular Weight451.98 g/mol
Exact Mass451.17
IUPAC Name2-chloro-N-[2-[2-[2-[2-[4-[(1-oxo-1,4-thiazinan-4-yl)methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]acetamide
SMILESO=C(CCl)NCCOCCOCCOCCn1cc(CN2CCS(=O)CC2)nn1
InChIInChI=1S/C17H30ClN5O5S/c18-13-17(24)19-1-5-26-7-9-28-10-8-27-6-2-23-15-16(20-21-23)14-22-3-11-29(25)12-4-22/h15H,1-14H2,(H,19,24)
InChIKeyIPWODYQNAWZMME-UHFFFAOYSA-N
XLogP-0.75
TPSA107.81 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.98
LogP ≤ 5-0.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-[2-[2-[2-[4-[(1-oxo-1,4-thiazinan-4-yl)methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]acetamide?
The IUPAC name of 2-chloro-N-[2-[2-[2-[2-[4-[(1-oxo-1,4-thiazinan-4-yl)methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]acetamide (CID 134414665) is 2-chloro-N-[2-[2-[2-[2-[4-[(1-oxo-1,4-thiazinan-4-yl)methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]acetamide.
What is the SMILES notation for 2-chloro-N-[2-[2-[2-[2-[4-[(1-oxo-1,4-thiazinan-4-yl)methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]acetamide?
The canonical SMILES for 2-chloro-N-[2-[2-[2-[2-[4-[(1-oxo-1,4-thiazinan-4-yl)methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]acetamide is O=C(CCl)NCCOCCOCCOCCn1cc(CN2CCS(=O)CC2)nn1.
What is the InChIKey of 2-chloro-N-[2-[2-[2-[2-[4-[(1-oxo-1,4-thiazinan-4-yl)methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]acetamide?
The InChIKey is IPWODYQNAWZMME-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30ClN5O5S/c18-13-17(24)19-1-5-26-7-9-28-10-8-27-6-2-23-15-16(20-21-23)14-22-3-11-29(25)12-4-22/h15H,1-14H2,(H,19,24).
What are the key properties of 2-chloro-N-[2-[2-[2-[2-[4-[(1-oxo-1,4-thiazinan-4-yl)methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]acetamide?
2-chloro-N-[2-[2-[2-[2-[4-[(1-oxo-1,4-thiazinan-4-yl)methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]acetamide has a molecular weight of 451.98 g/mol, XLogP of -0.75, 15 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-[2-[2-[2-[4-[(1-oxo-1,4-thiazinan-4-yl)methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]acetamide is sourced from PubChem (CID 134414665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).