3-[[2-methyl-3-(pyridin-2-ylcarbamoyl)-1,2-benzothiazin-4-yl]oxy]propyl octyl carbonate

C27H35N3O5S — CID 56606901

IUPAC3-[[2-methyl-3-(pyridin-2-ylcarbamoyl)-1,2-benzothiazin-4-yl]oxy]propyl octyl carbonate
SMILESCCCCCCCCOC(=O)OCCCOC1=C(C(=O)Nc2ccccn2)N(C)Sc2ccccc21
InChIInChI=1S/C27H35N3O5S/c1-3-4-5-6-7-12-18-34-27(32)35-20-13-19-33-25-21-14-8-9-15-22(21)36-30(2)24(25)26(31)29-23-16-10-11-17-28-23/h8-11,14-17H,3-7,12-13,18-20H2,1-2H3,(H,28,29,31)
InChIKeyNWIIFUKLQODCHM-UHFFFAOYSA-N
MW513.66 g/mol
LogP6.26
Rot. Bonds14

About 3-[[2-methyl-3-(pyridin-2-ylcarbamoyl)-1,2-benzothiazin-4-yl]oxy]propyl octyl carbonate

3-[[2-methyl-3-(pyridin-2-ylcarbamoyl)-1,2-benzothiazin-4-yl]oxy]propyl octyl carbonate (PubChem CID 56606901) has the molecular formula C27H35N3O5S and a molecular weight of 513.66 g/mol. Its IUPAC name is 3-[[2-methyl-3-(pyridin-2-ylcarbamoyl)-1,2-benzothiazin-4-yl]oxy]propyl octyl carbonate.

Molecular Properties

Compound Name3-[[2-methyl-3-(pyridin-2-ylcarbamoyl)-1,2-benzothiazin-4-yl]oxy]propyl octyl carbonate
PubChem CID56606901
Molecular FormulaC27H35N3O5S
Molecular Weight513.66 g/mol
Exact Mass513.23
IUPAC Name3-[[2-methyl-3-(pyridin-2-ylcarbamoyl)-1,2-benzothiazin-4-yl]oxy]propyl octyl carbonate
SMILESCCCCCCCCOC(=O)OCCCOC1=C(C(=O)Nc2ccccn2)N(C)Sc2ccccc21
InChIInChI=1S/C27H35N3O5S/c1-3-4-5-6-7-12-18-34-27(32)35-20-13-19-33-25-21-14-8-9-15-22(21)36-30(2)24(25)26(31)29-23-16-10-11-17-28-23/h8-11,14-17H,3-7,12-13,18-20H2,1-2H3,(H,28,29,31)
InChIKeyNWIIFUKLQODCHM-UHFFFAOYSA-N
XLogP6.26
TPSA89.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.66
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-methyl-3-(pyridin-2-ylcarbamoyl)-1,2-benzothiazin-4-yl]oxy]propyl octyl carbonate?
The IUPAC name of 3-[[2-methyl-3-(pyridin-2-ylcarbamoyl)-1,2-benzothiazin-4-yl]oxy]propyl octyl carbonate (CID 56606901) is 3-[[2-methyl-3-(pyridin-2-ylcarbamoyl)-1,2-benzothiazin-4-yl]oxy]propyl octyl carbonate.
What is the SMILES notation for 3-[[2-methyl-3-(pyridin-2-ylcarbamoyl)-1,2-benzothiazin-4-yl]oxy]propyl octyl carbonate?
The canonical SMILES for 3-[[2-methyl-3-(pyridin-2-ylcarbamoyl)-1,2-benzothiazin-4-yl]oxy]propyl octyl carbonate is CCCCCCCCOC(=O)OCCCOC1=C(C(=O)Nc2ccccn2)N(C)Sc2ccccc21.
What is the InChIKey of 3-[[2-methyl-3-(pyridin-2-ylcarbamoyl)-1,2-benzothiazin-4-yl]oxy]propyl octyl carbonate?
The InChIKey is NWIIFUKLQODCHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N3O5S/c1-3-4-5-6-7-12-18-34-27(32)35-20-13-19-33-25-21-14-8-9-15-22(21)36-30(2)24(25)26(31)29-23-16-10-11-17-28-23/h8-11,14-17H,3-7,12-13,18-20H2,1-2H3,(H,28,29,31).
What are the key properties of 3-[[2-methyl-3-(pyridin-2-ylcarbamoyl)-1,2-benzothiazin-4-yl]oxy]propyl octyl carbonate?
3-[[2-methyl-3-(pyridin-2-ylcarbamoyl)-1,2-benzothiazin-4-yl]oxy]propyl octyl carbonate has a molecular weight of 513.66 g/mol, XLogP of 6.26, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-methyl-3-(pyridin-2-ylcarbamoyl)-1,2-benzothiazin-4-yl]oxy]propyl octyl carbonate is sourced from PubChem (CID 56606901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).