N-[2-(diethylamino)ethyl]-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-3-phenylpropanamide;hydrochloride

C24H30ClN3O3S — CID 44926502

IUPACN-[2-(diethylamino)ethyl]-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-3-phenylpropanamide;hydrochloride
SMILESCCN(CC)CCN(C(=O)CCc1ccccc1)c1nc2cc3c(cc2s1)OCCO3.Cl
InChIInChI=1S/C24H29N3O3S.ClH/c1-3-26(4-2)12-13-27(23(28)11-10-18-8-6-5-7-9-18)24-25-19-16-20-21(17-22(19)31-24)30-15-14-29-20;/h5-9,16-17H,3-4,10-15H2,1-2H3;1H
InChIKeyDFUSOFZOPOLGDF-UHFFFAOYSA-N
MW476.04 g/mol
LogP4.80
Rot. Bonds9

About N-[2-(diethylamino)ethyl]-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-3-phenylpropanamide;hydrochloride

N-[2-(diethylamino)ethyl]-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-3-phenylpropanamide;hydrochloride (PubChem CID 44926502) has the molecular formula C24H30ClN3O3S and a molecular weight of 476.04 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-3-phenylpropanamide;hydrochloride.

Molecular Properties

Compound NameN-[2-(diethylamino)ethyl]-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-3-phenylpropanamide;hydrochloride
PubChem CID44926502
Molecular FormulaC24H30ClN3O3S
Molecular Weight476.04 g/mol
Exact Mass475.17
IUPAC NameN-[2-(diethylamino)ethyl]-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-3-phenylpropanamide;hydrochloride
SMILESCCN(CC)CCN(C(=O)CCc1ccccc1)c1nc2cc3c(cc2s1)OCCO3.Cl
InChIInChI=1S/C24H29N3O3S.ClH/c1-3-26(4-2)12-13-27(23(28)11-10-18-8-6-5-7-9-18)24-25-19-16-20-21(17-22(19)31-24)30-15-14-29-20;/h5-9,16-17H,3-4,10-15H2,1-2H3;1H
InChIKeyDFUSOFZOPOLGDF-UHFFFAOYSA-N
XLogP4.80
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.04
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-(diethylamino)ethyl]-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-2-phenylacetamide;hydrochloride
CID 18563944
N-[2-(diethylamino)ethyl]-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-3-phenylsulfanylpropanamide
CID 41346001
N-[2-(diethylamino)ethyl]-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-3-phenylpropanamide
CID 43960027
N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-3-phenylpropanamide
CID 41345278
N-[2-(diethylamino)ethyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)-3-phenylpropanamide
CID 7511811
3-(benzenesulfonyl)-N-[2-(diethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)propanamide
CID 24892119
2-chloro-N-[2-(diethylamino)ethyl]-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)benzamide
CID 41345870
N-[2-(diethylamino)ethyl]-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-2-iodobenzamide
CID 43959960
N-[2-(diethylamino)ethyl]-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)naphthalene-1-carboxamide
CID 41345967
4-benzyl-N-[2-(diethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)benzamide;hydrochloride
CID 44926380
2-[6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl-(2-phenylacetyl)amino]ethyl-diethylazanium
CID 7511758
N-[2-(diethylamino)ethyl]-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-3-fluorobenzamide;hydrochloride
CID 18563937

Frequently Asked Questions

What is the IUPAC name of N-[2-(diethylamino)ethyl]-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-3-phenylpropanamide;hydrochloride?
The IUPAC name of N-[2-(diethylamino)ethyl]-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-3-phenylpropanamide;hydrochloride (CID 44926502) is N-[2-(diethylamino)ethyl]-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-3-phenylpropanamide;hydrochloride.
What is the SMILES notation for N-[2-(diethylamino)ethyl]-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-3-phenylpropanamide;hydrochloride?
The canonical SMILES for N-[2-(diethylamino)ethyl]-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-3-phenylpropanamide;hydrochloride is CCN(CC)CCN(C(=O)CCc1ccccc1)c1nc2cc3c(cc2s1)OCCO3.Cl.
What is the InChIKey of N-[2-(diethylamino)ethyl]-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-3-phenylpropanamide;hydrochloride?
The InChIKey is DFUSOFZOPOLGDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O3S.ClH/c1-3-26(4-2)12-13-27(23(28)11-10-18-8-6-5-7-9-18)24-25-19-16-20-21(17-22(19)31-24)30-15-14-29-20;/h5-9,16-17H,3-4,10-15H2,1-2H3;1H.
What are the key properties of N-[2-(diethylamino)ethyl]-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-3-phenylpropanamide;hydrochloride?
N-[2-(diethylamino)ethyl]-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-3-phenylpropanamide;hydrochloride has a molecular weight of 476.04 g/mol, XLogP of 4.80, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(diethylamino)ethyl]-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-3-phenylpropanamide;hydrochloride is sourced from PubChem (CID 44926502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).