N-[2-(dimethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)cyclohexanecarboxamide;hydrochloride

C19H26ClN3O3S — CID 18563822

IUPACN-[2-(dimethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)cyclohexanecarboxamide;hydrochloride
SMILESCN(C)CCN(C(=O)C1CCCCC1)c1nc2cc3c(cc2s1)OCO3.Cl
InChIInChI=1S/C19H25N3O3S.ClH/c1-21(2)8-9-22(18(23)13-6-4-3-5-7-13)19-20-14-10-15-16(25-12-24-15)11-17(14)26-19;/h10-11,13H,3-9,12H2,1-2H3;1H
InChIKeyRNAVYUMFLVQTTA-UHFFFAOYSA-N
MW411.96 g/mol
LogP3.92
Rot. Bonds5

About N-[2-(dimethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)cyclohexanecarboxamide;hydrochloride

N-[2-(dimethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)cyclohexanecarboxamide;hydrochloride (PubChem CID 18563822) has the molecular formula C19H26ClN3O3S and a molecular weight of 411.96 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)cyclohexanecarboxamide;hydrochloride.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)cyclohexanecarboxamide;hydrochloride
PubChem CID18563822
Molecular FormulaC19H26ClN3O3S
Molecular Weight411.96 g/mol
Exact Mass411.14
IUPAC NameN-[2-(dimethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)cyclohexanecarboxamide;hydrochloride
SMILESCN(C)CCN(C(=O)C1CCCCC1)c1nc2cc3c(cc2s1)OCO3.Cl
InChIInChI=1S/C19H25N3O3S.ClH/c1-21(2)8-9-22(18(23)13-6-4-3-5-7-13)19-20-14-10-15-16(25-12-24-15)11-17(14)26-19;/h10-11,13H,3-9,12H2,1-2H3;1H
InChIKeyRNAVYUMFLVQTTA-UHFFFAOYSA-N
XLogP3.92
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.96
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)cyclohexanecarboxamide;hydrochloride?
The IUPAC name of N-[2-(dimethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)cyclohexanecarboxamide;hydrochloride (CID 18563822) is N-[2-(dimethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)cyclohexanecarboxamide;hydrochloride.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)cyclohexanecarboxamide;hydrochloride?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)cyclohexanecarboxamide;hydrochloride is CN(C)CCN(C(=O)C1CCCCC1)c1nc2cc3c(cc2s1)OCO3.Cl.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)cyclohexanecarboxamide;hydrochloride?
The InChIKey is RNAVYUMFLVQTTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O3S.ClH/c1-21(2)8-9-22(18(23)13-6-4-3-5-7-13)19-20-14-10-15-16(25-12-24-15)11-17(14)26-19;/h10-11,13H,3-9,12H2,1-2H3;1H.
What are the key properties of N-[2-(dimethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)cyclohexanecarboxamide;hydrochloride?
N-[2-(dimethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)cyclohexanecarboxamide;hydrochloride has a molecular weight of 411.96 g/mol, XLogP of 3.92, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)cyclohexanecarboxamide;hydrochloride is sourced from PubChem (CID 18563822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).