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

C21H30ClN3O3S — CID 16808590

IUPACN-[2-(diethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)cyclohexanecarboxamide;hydrochloride
SMILESCCN(CC)CCN(C(=O)C1CCCCC1)c1nc2cc3c(cc2s1)OCO3.Cl
InChIInChI=1S/C21H29N3O3S.ClH/c1-3-23(4-2)10-11-24(20(25)15-8-6-5-7-9-15)21-22-16-12-17-18(27-14-26-17)13-19(16)28-21;/h12-13,15H,3-11,14H2,1-2H3;1H
InChIKeyWKQWGGAPJRWSOB-UHFFFAOYSA-N
MW440.01 g/mol
LogP4.70
Rot. Bonds7

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

N-[2-(diethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)cyclohexanecarboxamide;hydrochloride (PubChem CID 16808590) has the molecular formula C21H30ClN3O3S and a molecular weight of 440.01 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)cyclohexanecarboxamide;hydrochloride.

Molecular Properties

Compound NameN-[2-(diethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)cyclohexanecarboxamide;hydrochloride
PubChem CID16808590
Molecular FormulaC21H30ClN3O3S
Molecular Weight440.01 g/mol
Exact Mass439.17
IUPAC NameN-[2-(diethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)cyclohexanecarboxamide;hydrochloride
SMILESCCN(CC)CCN(C(=O)C1CCCCC1)c1nc2cc3c(cc2s1)OCO3.Cl
InChIInChI=1S/C21H29N3O3S.ClH/c1-3-23(4-2)10-11-24(20(25)15-8-6-5-7-9-15)21-22-16-12-17-18(27-14-26-17)13-19(16)28-21;/h12-13,15H,3-11,14H2,1-2H3;1H
InChIKeyWKQWGGAPJRWSOB-UHFFFAOYSA-N
XLogP4.70
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.01
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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)cyclohexanecarboxamide;hydrochloride?
The IUPAC name of N-[2-(diethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)cyclohexanecarboxamide;hydrochloride (CID 16808590) is N-[2-(diethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)cyclohexanecarboxamide;hydrochloride.
What is the SMILES notation for N-[2-(diethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)cyclohexanecarboxamide;hydrochloride?
The canonical SMILES for N-[2-(diethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)cyclohexanecarboxamide;hydrochloride is CCN(CC)CCN(C(=O)C1CCCCC1)c1nc2cc3c(cc2s1)OCO3.Cl.
What is the InChIKey of N-[2-(diethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)cyclohexanecarboxamide;hydrochloride?
The InChIKey is WKQWGGAPJRWSOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O3S.ClH/c1-3-23(4-2)10-11-24(20(25)15-8-6-5-7-9-15)21-22-16-12-17-18(27-14-26-17)13-19(16)28-21;/h12-13,15H,3-11,14H2,1-2H3;1H.
What are the key properties of N-[2-(diethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)cyclohexanecarboxamide;hydrochloride?
N-[2-(diethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)cyclohexanecarboxamide;hydrochloride has a molecular weight of 440.01 g/mol, XLogP of 4.70, 7 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-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)cyclohexanecarboxamide;hydrochloride is sourced from PubChem (CID 16808590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).