N-cyclohexyl-2-[9-[2-(dimethylamino)ethoxy]benzo[c][1,2]benzothiazin-6-yl]acetamide

C24H31N3O2S — CID 166133060

IUPACN-cyclohexyl-2-[9-[2-(dimethylamino)ethoxy]benzo[c][1,2]benzothiazin-6-yl]acetamide
SMILESCN(C)CCOc1ccc2c(c1)-c1ccccc1SN2CC(=O)NC1CCCCC1
InChIInChI=1S/C24H31N3O2S/c1-26(2)14-15-29-19-12-13-22-21(16-19)20-10-6-7-11-23(20)30-27(22)17-24(28)25-18-8-4-3-5-9-18/h6-7,10-13,16,18H,3-5,8-9,14-15,17H2,1-2H3,(H,25,28)
InChIKeyFIPJVRQLGPQVGL-UHFFFAOYSA-N
MW425.60 g/mol
LogP4.57
Rot. Bonds7

About N-cyclohexyl-2-[9-[2-(dimethylamino)ethoxy]benzo[c][1,2]benzothiazin-6-yl]acetamide

N-cyclohexyl-2-[9-[2-(dimethylamino)ethoxy]benzo[c][1,2]benzothiazin-6-yl]acetamide (PubChem CID 166133060) has the molecular formula C24H31N3O2S and a molecular weight of 425.60 g/mol. Its IUPAC name is N-cyclohexyl-2-[9-[2-(dimethylamino)ethoxy]benzo[c][1,2]benzothiazin-6-yl]acetamide.

Molecular Properties

Compound NameN-cyclohexyl-2-[9-[2-(dimethylamino)ethoxy]benzo[c][1,2]benzothiazin-6-yl]acetamide
PubChem CID166133060
Molecular FormulaC24H31N3O2S
Molecular Weight425.60 g/mol
Exact Mass425.21
IUPAC NameN-cyclohexyl-2-[9-[2-(dimethylamino)ethoxy]benzo[c][1,2]benzothiazin-6-yl]acetamide
SMILESCN(C)CCOc1ccc2c(c1)-c1ccccc1SN2CC(=O)NC1CCCCC1
InChIInChI=1S/C24H31N3O2S/c1-26(2)14-15-29-19-12-13-22-21(16-19)20-10-6-7-11-23(20)30-27(22)17-24(28)25-18-8-4-3-5-9-18/h6-7,10-13,16,18H,3-5,8-9,14-15,17H2,1-2H3,(H,25,28)
InChIKeyFIPJVRQLGPQVGL-UHFFFAOYSA-N
XLogP4.57
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.60
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-2-[9-[2-(dimethylamino)ethoxy]benzo[c][1,2]benzothiazin-6-yl]acetamide?
The IUPAC name of N-cyclohexyl-2-[9-[2-(dimethylamino)ethoxy]benzo[c][1,2]benzothiazin-6-yl]acetamide (CID 166133060) is N-cyclohexyl-2-[9-[2-(dimethylamino)ethoxy]benzo[c][1,2]benzothiazin-6-yl]acetamide.
What is the SMILES notation for N-cyclohexyl-2-[9-[2-(dimethylamino)ethoxy]benzo[c][1,2]benzothiazin-6-yl]acetamide?
The canonical SMILES for N-cyclohexyl-2-[9-[2-(dimethylamino)ethoxy]benzo[c][1,2]benzothiazin-6-yl]acetamide is CN(C)CCOc1ccc2c(c1)-c1ccccc1SN2CC(=O)NC1CCCCC1.
What is the InChIKey of N-cyclohexyl-2-[9-[2-(dimethylamino)ethoxy]benzo[c][1,2]benzothiazin-6-yl]acetamide?
The InChIKey is FIPJVRQLGPQVGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O2S/c1-26(2)14-15-29-19-12-13-22-21(16-19)20-10-6-7-11-23(20)30-27(22)17-24(28)25-18-8-4-3-5-9-18/h6-7,10-13,16,18H,3-5,8-9,14-15,17H2,1-2H3,(H,25,28).
What are the key properties of N-cyclohexyl-2-[9-[2-(dimethylamino)ethoxy]benzo[c][1,2]benzothiazin-6-yl]acetamide?
N-cyclohexyl-2-[9-[2-(dimethylamino)ethoxy]benzo[c][1,2]benzothiazin-6-yl]acetamide has a molecular weight of 425.60 g/mol, XLogP of 4.57, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-2-[9-[2-(dimethylamino)ethoxy]benzo[c][1,2]benzothiazin-6-yl]acetamide is sourced from PubChem (CID 166133060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).