N-[2-(diethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-3,4,5-triethoxybenzamide

C27H35N3O6S — CID 43959922

IUPACN-[2-(diethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-3,4,5-triethoxybenzamide
SMILESCCOc1cc(C(=O)N(CCN(CC)CC)c2nc3cc4c(cc3s2)OCO4)cc(OCC)c1OCC
InChIInChI=1S/C27H35N3O6S/c1-6-29(7-2)11-12-30(27-28-19-15-20-21(36-17-35-20)16-24(19)37-27)26(31)18-13-22(32-8-3)25(34-10-5)23(14-18)33-9-4/h13-16H,6-12,17H2,1-5H3
InChIKeyWNFFBMXIJGNROY-UHFFFAOYSA-N
MW529.66 g/mol
LogP5.21
Rot. Bonds13

About N-[2-(diethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-3,4,5-triethoxybenzamide

N-[2-(diethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-3,4,5-triethoxybenzamide (PubChem CID 43959922) has the molecular formula C27H35N3O6S and a molecular weight of 529.66 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-3,4,5-triethoxybenzamide.

Molecular Properties

Compound NameN-[2-(diethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-3,4,5-triethoxybenzamide
PubChem CID43959922
Molecular FormulaC27H35N3O6S
Molecular Weight529.66 g/mol
Exact Mass529.22
IUPAC NameN-[2-(diethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-3,4,5-triethoxybenzamide
SMILESCCOc1cc(C(=O)N(CCN(CC)CC)c2nc3cc4c(cc3s2)OCO4)cc(OCC)c1OCC
InChIInChI=1S/C27H35N3O6S/c1-6-29(7-2)11-12-30(27-28-19-15-20-21(36-17-35-20)16-24(19)37-27)26(31)18-13-22(32-8-3)25(34-10-5)23(14-18)33-9-4/h13-16H,6-12,17H2,1-5H3
InChIKeyWNFFBMXIJGNROY-UHFFFAOYSA-N
XLogP5.21
TPSA82.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.66
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

N-[2-(diethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-4-methoxybenzamide
CID 41345765
N-[2-(diethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-3,5-dinitrobenzamide;hydrochloride
CID 44926410
4-bromo-N-[2-(diethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)benzamide;hydrochloride
CID 44926328
N-[2-(diethylamino)ethyl]-3,4,5-triethoxy-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44925169
N-[2-(diethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-4-phenylbenzamide
CID 43959896
3-bromo-N-[2-(diethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)benzamide
CID 41345761
4-benzyl-N-[2-(diethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)benzamide;hydrochloride
CID 44926380
4-acetyl-N-[2-(diethylamino)ethyl]-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)benzamide
CID 41345902
N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-3,4,5-triethoxy-N-(pyridin-3-ylmethyl)benzamide
CID 43966202
methyl 4-[2-(diethylamino)ethyl-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)carbamoyl]benzoate;hydrochloride
CID 44926473
N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-3,4,5-triethoxybenzamide;hydrochloride
CID 44926294
3-bromo-N-[2-(diethylamino)ethyl]-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)benzamide
CID 41345882

Frequently Asked Questions

What is the IUPAC name of N-[2-(diethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-3,4,5-triethoxybenzamide?
The IUPAC name of N-[2-(diethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-3,4,5-triethoxybenzamide (CID 43959922) is N-[2-(diethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-3,4,5-triethoxybenzamide.
What is the SMILES notation for N-[2-(diethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-3,4,5-triethoxybenzamide?
The canonical SMILES for N-[2-(diethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-3,4,5-triethoxybenzamide is CCOc1cc(C(=O)N(CCN(CC)CC)c2nc3cc4c(cc3s2)OCO4)cc(OCC)c1OCC.
What is the InChIKey of N-[2-(diethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-3,4,5-triethoxybenzamide?
The InChIKey is WNFFBMXIJGNROY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N3O6S/c1-6-29(7-2)11-12-30(27-28-19-15-20-21(36-17-35-20)16-24(19)37-27)26(31)18-13-22(32-8-3)25(34-10-5)23(14-18)33-9-4/h13-16H,6-12,17H2,1-5H3.
What are the key properties of N-[2-(diethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-3,4,5-triethoxybenzamide?
N-[2-(diethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-3,4,5-triethoxybenzamide has a molecular weight of 529.66 g/mol, XLogP of 5.21, 13 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(diethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-3,4,5-triethoxybenzamide is sourced from PubChem (CID 43959922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).