N-[2-(diethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-methoxynaphthalene-2-carboxamide;hydrochloride

C25H27ClFN3O2S — CID 24761856

IUPACN-[2-(diethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-methoxynaphthalene-2-carboxamide;hydrochloride
SMILESCCN(CC)CCN(C(=O)c1cc2ccccc2cc1OC)c1nc2ccc(F)cc2s1.Cl
InChIInChI=1S/C25H26FN3O2S.ClH/c1-4-28(5-2)12-13-29(25-27-21-11-10-19(26)16-23(21)32-25)24(30)20-14-17-8-6-7-9-18(17)15-22(20)31-3;/h6-11,14-16H,4-5,12-13H2,1-3H3;1H
InChIKeyVZBKRKDKGOYVCG-UHFFFAOYSA-N
MW488.03 g/mol
LogP6.01
Rot. Bonds8

About N-[2-(diethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-methoxynaphthalene-2-carboxamide;hydrochloride

N-[2-(diethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-methoxynaphthalene-2-carboxamide;hydrochloride (PubChem CID 24761856) has the molecular formula C25H27ClFN3O2S and a molecular weight of 488.03 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-methoxynaphthalene-2-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[2-(diethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-methoxynaphthalene-2-carboxamide;hydrochloride
PubChem CID24761856
Molecular FormulaC25H27ClFN3O2S
Molecular Weight488.03 g/mol
Exact Mass487.15
IUPAC NameN-[2-(diethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-methoxynaphthalene-2-carboxamide;hydrochloride
SMILESCCN(CC)CCN(C(=O)c1cc2ccccc2cc1OC)c1nc2ccc(F)cc2s1.Cl
InChIInChI=1S/C25H26FN3O2S.ClH/c1-4-28(5-2)12-13-29(25-27-21-11-10-19(26)16-23(21)32-25)24(30)20-14-17-8-6-7-9-18(17)15-22(20)31-3;/h6-11,14-16H,4-5,12-13H2,1-3H3;1H
InChIKeyVZBKRKDKGOYVCG-UHFFFAOYSA-N
XLogP6.01
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.03
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(diethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-methoxynaphthalene-2-carboxamide;hydrochloride?
The IUPAC name of N-[2-(diethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-methoxynaphthalene-2-carboxamide;hydrochloride (CID 24761856) is N-[2-(diethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-methoxynaphthalene-2-carboxamide;hydrochloride.
What is the SMILES notation for N-[2-(diethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-methoxynaphthalene-2-carboxamide;hydrochloride?
The canonical SMILES for N-[2-(diethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-methoxynaphthalene-2-carboxamide;hydrochloride is CCN(CC)CCN(C(=O)c1cc2ccccc2cc1OC)c1nc2ccc(F)cc2s1.Cl.
What is the InChIKey of N-[2-(diethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-methoxynaphthalene-2-carboxamide;hydrochloride?
The InChIKey is VZBKRKDKGOYVCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN3O2S.ClH/c1-4-28(5-2)12-13-29(25-27-21-11-10-19(26)16-23(21)32-25)24(30)20-14-17-8-6-7-9-18(17)15-22(20)31-3;/h6-11,14-16H,4-5,12-13H2,1-3H3;1H.
What are the key properties of N-[2-(diethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-methoxynaphthalene-2-carboxamide;hydrochloride?
N-[2-(diethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-methoxynaphthalene-2-carboxamide;hydrochloride has a molecular weight of 488.03 g/mol, XLogP of 6.01, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(diethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-methoxynaphthalene-2-carboxamide;hydrochloride is sourced from PubChem (CID 24761856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).