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

C24H28ClN3O5S — CID 44926473

IUPACmethyl 4-[2-(diethylamino)ethyl-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)carbamoyl]benzoate;hydrochloride
SMILESCCN(CC)CCN(C(=O)c1ccc(C(=O)OC)cc1)c1nc2cc3c(cc2s1)OCCO3.Cl
InChIInChI=1S/C24H27N3O5S.ClH/c1-4-26(5-2)10-11-27(22(28)16-6-8-17(9-7-16)23(29)30-3)24-25-18-14-19-20(15-21(18)33-24)32-13-12-31-19;/h6-9,14-15H,4-5,10-13H2,1-3H3;1H
InChIKeyONLTURRSZSUQNY-UHFFFAOYSA-N
MW506.02 g/mol
LogP4.26
Rot. Bonds8

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

methyl 4-[2-(diethylamino)ethyl-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)carbamoyl]benzoate;hydrochloride (PubChem CID 44926473) has the molecular formula C24H28ClN3O5S and a molecular weight of 506.02 g/mol. Its IUPAC name is methyl 4-[2-(diethylamino)ethyl-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)carbamoyl]benzoate;hydrochloride.

Molecular Properties

Compound Namemethyl 4-[2-(diethylamino)ethyl-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)carbamoyl]benzoate;hydrochloride
PubChem CID44926473
Molecular FormulaC24H28ClN3O5S
Molecular Weight506.02 g/mol
Exact Mass505.14
IUPAC Namemethyl 4-[2-(diethylamino)ethyl-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)carbamoyl]benzoate;hydrochloride
SMILESCCN(CC)CCN(C(=O)c1ccc(C(=O)OC)cc1)c1nc2cc3c(cc2s1)OCCO3.Cl
InChIInChI=1S/C24H27N3O5S.ClH/c1-4-26(5-2)10-11-27(22(28)16-6-8-17(9-7-16)23(29)30-3)24-25-18-14-19-20(15-21(18)33-24)32-13-12-31-19;/h6-9,14-15H,4-5,10-13H2,1-3H3;1H
InChIKeyONLTURRSZSUQNY-UHFFFAOYSA-N
XLogP4.26
TPSA81.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.02
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 4-[2-(diethylamino)ethyl-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)carbamoyl]benzoate;hydrochloride with MolForge

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Related Compounds

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-[2-(diethylamino)ethyl]-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-4-propan-2-yloxybenzamide;hydrochloride
CID 44926504
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-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide;hydrochloride
CID 24892407
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]-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-3-fluorobenzamide;hydrochloride
CID 18563937
methyl 4-[3-(dimethylamino)propyl-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)carbamoyl]benzoate;hydrochloride
CID 44930618
N-[2-(diethylamino)ethyl]-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 41345955
3-bromo-N-[2-(diethylamino)ethyl]-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)benzamide
CID 41345882
4-(azepan-1-ylsulfonyl)-N-[2-(diethylamino)ethyl]-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)benzamide;hydrochloride
CID 44926455
N-[2-(diethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-4-phenylbenzamide
CID 43959896
N-[2-(diethylamino)ethyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 41346170

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(diethylamino)ethyl-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)carbamoyl]benzoate;hydrochloride?
The IUPAC name of methyl 4-[2-(diethylamino)ethyl-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)carbamoyl]benzoate;hydrochloride (CID 44926473) is methyl 4-[2-(diethylamino)ethyl-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)carbamoyl]benzoate;hydrochloride.
What is the SMILES notation for methyl 4-[2-(diethylamino)ethyl-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)carbamoyl]benzoate;hydrochloride?
The canonical SMILES for methyl 4-[2-(diethylamino)ethyl-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)carbamoyl]benzoate;hydrochloride is CCN(CC)CCN(C(=O)c1ccc(C(=O)OC)cc1)c1nc2cc3c(cc2s1)OCCO3.Cl.
What is the InChIKey of methyl 4-[2-(diethylamino)ethyl-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)carbamoyl]benzoate;hydrochloride?
The InChIKey is ONLTURRSZSUQNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O5S.ClH/c1-4-26(5-2)10-11-27(22(28)16-6-8-17(9-7-16)23(29)30-3)24-25-18-14-19-20(15-21(18)33-24)32-13-12-31-19;/h6-9,14-15H,4-5,10-13H2,1-3H3;1H.
What are the key properties of methyl 4-[2-(diethylamino)ethyl-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)carbamoyl]benzoate;hydrochloride?
methyl 4-[2-(diethylamino)ethyl-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)carbamoyl]benzoate;hydrochloride has a molecular weight of 506.02 g/mol, XLogP of 4.26, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(diethylamino)ethyl-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)carbamoyl]benzoate;hydrochloride is sourced from PubChem (CID 44926473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).