N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-phenoxyacetamide

C22H25N3O4S — CID 16808842

IUPACN-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-phenoxyacetamide
SMILESCN(C)CCCN(C(=O)COc1ccccc1)c1nc2cc3c(cc2s1)OCCO3
InChIInChI=1S/C22H25N3O4S/c1-24(2)9-6-10-25(21(26)15-29-16-7-4-3-5-8-16)22-23-17-13-18-19(14-20(17)30-22)28-12-11-27-18/h3-5,7-8,13-14H,6,9-12,15H2,1-2H3
InChIKeyAYIIUNJAZOVBTP-UHFFFAOYSA-N
MW427.53 g/mol
LogP3.43
Rot. Bonds8

About N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-phenoxyacetamide

N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-phenoxyacetamide (PubChem CID 16808842) has the molecular formula C22H25N3O4S and a molecular weight of 427.53 g/mol. Its IUPAC name is N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-phenoxyacetamide.

Molecular Properties

Compound NameN-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-phenoxyacetamide
PubChem CID16808842
Molecular FormulaC22H25N3O4S
Molecular Weight427.53 g/mol
Exact Mass427.16
IUPAC NameN-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-phenoxyacetamide
SMILESCN(C)CCCN(C(=O)COc1ccccc1)c1nc2cc3c(cc2s1)OCCO3
InChIInChI=1S/C22H25N3O4S/c1-24(2)9-6-10-25(21(26)15-29-16-7-4-3-5-8-16)22-23-17-13-18-19(14-20(17)30-22)28-12-11-27-18/h3-5,7-8,13-14H,6,9-12,15H2,1-2H3
InChIKeyAYIIUNJAZOVBTP-UHFFFAOYSA-N
XLogP3.43
TPSA64.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.53
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-phenoxyacetamide?
The IUPAC name of N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-phenoxyacetamide (CID 16808842) is N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-phenoxyacetamide.
What is the SMILES notation for N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-phenoxyacetamide?
The canonical SMILES for N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-phenoxyacetamide is CN(C)CCCN(C(=O)COc1ccccc1)c1nc2cc3c(cc2s1)OCCO3.
What is the InChIKey of N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-phenoxyacetamide?
The InChIKey is AYIIUNJAZOVBTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O4S/c1-24(2)9-6-10-25(21(26)15-29-16-7-4-3-5-8-16)22-23-17-13-18-19(14-20(17)30-22)28-12-11-27-18/h3-5,7-8,13-14H,6,9-12,15H2,1-2H3.
What are the key properties of N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-phenoxyacetamide?
N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-phenoxyacetamide has a molecular weight of 427.53 g/mol, XLogP of 3.43, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-phenoxyacetamide is sourced from PubChem (CID 16808842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).