N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3-methoxynaphthalene-2-carboxamide;hydrochloride

C25H28ClN3O4S — CID 24761851

IUPACN-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3-methoxynaphthalene-2-carboxamide;hydrochloride
SMILESCOc1cc2ccccc2cc1C(=O)N(CCN(C)C)c1nc2c(OC)ccc(OC)c2s1.Cl
InChIInChI=1S/C25H27N3O4S.ClH/c1-27(2)12-13-28(25-26-22-19(30-3)10-11-20(31-4)23(22)33-25)24(29)18-14-16-8-6-7-9-17(16)15-21(18)32-5;/h6-11,14-15H,12-13H2,1-5H3;1H
InChIKeyJLWBOIBVEJWNGO-UHFFFAOYSA-N
MW502.04 g/mol
LogP5.11
Rot. Bonds8

About N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3-methoxynaphthalene-2-carboxamide;hydrochloride

N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3-methoxynaphthalene-2-carboxamide;hydrochloride (PubChem CID 24761851) has the molecular formula C25H28ClN3O4S and a molecular weight of 502.04 g/mol. Its IUPAC name is N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3-methoxynaphthalene-2-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3-methoxynaphthalene-2-carboxamide;hydrochloride
PubChem CID24761851
Molecular FormulaC25H28ClN3O4S
Molecular Weight502.04 g/mol
Exact Mass501.15
IUPAC NameN-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3-methoxynaphthalene-2-carboxamide;hydrochloride
SMILESCOc1cc2ccccc2cc1C(=O)N(CCN(C)C)c1nc2c(OC)ccc(OC)c2s1.Cl
InChIInChI=1S/C25H27N3O4S.ClH/c1-27(2)12-13-28(25-26-22-19(30-3)10-11-20(31-4)23(22)33-25)24(29)18-14-16-8-6-7-9-17(16)15-21(18)32-5;/h6-11,14-15H,12-13H2,1-5H3;1H
InChIKeyJLWBOIBVEJWNGO-UHFFFAOYSA-N
XLogP5.11
TPSA64.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.04
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3-methoxynaphthalene-2-carboxamide;hydrochloride?
The IUPAC name of N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3-methoxynaphthalene-2-carboxamide;hydrochloride (CID 24761851) is N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3-methoxynaphthalene-2-carboxamide;hydrochloride.
What is the SMILES notation for N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3-methoxynaphthalene-2-carboxamide;hydrochloride?
The canonical SMILES for N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3-methoxynaphthalene-2-carboxamide;hydrochloride is COc1cc2ccccc2cc1C(=O)N(CCN(C)C)c1nc2c(OC)ccc(OC)c2s1.Cl.
What is the InChIKey of N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3-methoxynaphthalene-2-carboxamide;hydrochloride?
The InChIKey is JLWBOIBVEJWNGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O4S.ClH/c1-27(2)12-13-28(25-26-22-19(30-3)10-11-20(31-4)23(22)33-25)24(29)18-14-16-8-6-7-9-17(16)15-21(18)32-5;/h6-11,14-15H,12-13H2,1-5H3;1H.
What are the key properties of N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3-methoxynaphthalene-2-carboxamide;hydrochloride?
N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3-methoxynaphthalene-2-carboxamide;hydrochloride has a molecular weight of 502.04 g/mol, XLogP of 5.11, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3-methoxynaphthalene-2-carboxamide;hydrochloride is sourced from PubChem (CID 24761851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).