N-[3-(dimethylamino)propyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-3-(trifluoromethyl)benzamide

C21H20F3N3O3S — CID 18564029

IUPACN-[3-(dimethylamino)propyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-3-(trifluoromethyl)benzamide
SMILESCN(C)CCCN(C(=O)c1cccc(C(F)(F)F)c1)c1nc2cc3c(cc2s1)OCO3
InChIInChI=1S/C21H20F3N3O3S/c1-26(2)7-4-8-27(19(28)13-5-3-6-14(9-13)21(22,23)24)20-25-15-10-16-17(30-12-29-16)11-18(15)31-20/h3,5-6,9-11H,4,7-8,12H2,1-2H3
InChIKeyYOPNVQYIZJJCFD-UHFFFAOYSA-N
MW451.47 g/mol
LogP4.64
Rot. Bonds6

About N-[3-(dimethylamino)propyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-3-(trifluoromethyl)benzamide

N-[3-(dimethylamino)propyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-3-(trifluoromethyl)benzamide (PubChem CID 18564029) has the molecular formula C21H20F3N3O3S and a molecular weight of 451.47 g/mol. Its IUPAC name is N-[3-(dimethylamino)propyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-(dimethylamino)propyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-3-(trifluoromethyl)benzamide
PubChem CID18564029
Molecular FormulaC21H20F3N3O3S
Molecular Weight451.47 g/mol
Exact Mass451.12
IUPAC NameN-[3-(dimethylamino)propyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-3-(trifluoromethyl)benzamide
SMILESCN(C)CCCN(C(=O)c1cccc(C(F)(F)F)c1)c1nc2cc3c(cc2s1)OCO3
InChIInChI=1S/C21H20F3N3O3S/c1-26(2)7-4-8-27(19(28)13-5-3-6-14(9-13)21(22,23)24)20-25-15-10-16-17(30-12-29-16)11-18(15)31-20/h3,5-6,9-11H,4,7-8,12H2,1-2H3
InChIKeyYOPNVQYIZJJCFD-UHFFFAOYSA-N
XLogP4.64
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.47
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-bromo-N-[3-(dimethylamino)propyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)benzamide;hydrochloride
CID 44930586
4-benzoyl-N-[3-(dimethylamino)propyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)benzamide;hydrochloride
CID 24892069
N-[3-(dimethylamino)propyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 24892584
N-[3-(dimethylamino)propyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-5,6,7,8-tetrahydronaphthalene-2-carboxamide chloride
CID 53352868
methyl 4-[3-(dimethylamino)propyl-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)carbamoyl]benzoate;hydrochloride
CID 44930618
N-[3-(dimethylamino)propyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)furan-2-carboxamide
CID 7512515
4-tert-butyl-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide
CID 41347958
N-[2-(dimethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)naphthalene-2-carboxamide;hydrochloride
CID 44924089
4-tert-butyl-N-[2-(dimethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)benzamide;hydrochloride
CID 44924084
3-butoxy-N-[2-(dimethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)benzamide;hydrochloride
CID 44924072
N-[3-(dimethylamino)propyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-3,5-dinitrobenzamide;hydrochloride
CID 44930653
N-[3-(dimethylamino)propyl]-3-fluoro-N-(6-fluoro-1,3-benzothiazol-2-yl)benzamide
CID 7208614

Frequently Asked Questions

What is the IUPAC name of N-[3-(dimethylamino)propyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[3-(dimethylamino)propyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-3-(trifluoromethyl)benzamide (CID 18564029) is N-[3-(dimethylamino)propyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-(dimethylamino)propyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-(dimethylamino)propyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-3-(trifluoromethyl)benzamide is CN(C)CCCN(C(=O)c1cccc(C(F)(F)F)c1)c1nc2cc3c(cc2s1)OCO3.
What is the InChIKey of N-[3-(dimethylamino)propyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-3-(trifluoromethyl)benzamide?
The InChIKey is YOPNVQYIZJJCFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N3O3S/c1-26(2)7-4-8-27(19(28)13-5-3-6-14(9-13)21(22,23)24)20-25-15-10-16-17(30-12-29-16)11-18(15)31-20/h3,5-6,9-11H,4,7-8,12H2,1-2H3.
What are the key properties of N-[3-(dimethylamino)propyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-3-(trifluoromethyl)benzamide?
N-[3-(dimethylamino)propyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-3-(trifluoromethyl)benzamide has a molecular weight of 451.47 g/mol, XLogP of 4.64, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(dimethylamino)propyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 18564029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).