N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3-methoxynaphthalene-2-carboxamide;hydrochloride

C23H22ClF2N3O2S — CID 18563894

IUPACN-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3-methoxynaphthalene-2-carboxamide;hydrochloride
SMILESCOc1cc2ccccc2cc1C(=O)N(CCN(C)C)c1nc2c(F)cc(F)cc2s1.Cl
InChIInChI=1S/C23H21F2N3O2S.ClH/c1-27(2)8-9-28(23-26-21-18(25)12-16(24)13-20(21)31-23)22(29)17-10-14-6-4-5-7-15(14)11-19(17)30-3;/h4-7,10-13H,8-9H2,1-3H3;1H
InChIKeySPQUGTWDGULHQE-UHFFFAOYSA-N
MW477.96 g/mol
LogP5.37
Rot. Bonds6

About N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3-methoxynaphthalene-2-carboxamide;hydrochloride

N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3-methoxynaphthalene-2-carboxamide;hydrochloride (PubChem CID 18563894) has the molecular formula C23H22ClF2N3O2S and a molecular weight of 477.96 g/mol. Its IUPAC name is N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3-methoxynaphthalene-2-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3-methoxynaphthalene-2-carboxamide;hydrochloride
PubChem CID18563894
Molecular FormulaC23H22ClF2N3O2S
Molecular Weight477.96 g/mol
Exact Mass477.11
IUPAC NameN-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3-methoxynaphthalene-2-carboxamide;hydrochloride
SMILESCOc1cc2ccccc2cc1C(=O)N(CCN(C)C)c1nc2c(F)cc(F)cc2s1.Cl
InChIInChI=1S/C23H21F2N3O2S.ClH/c1-27(2)8-9-28(23-26-21-18(25)12-16(24)13-20(21)31-23)22(29)17-10-14-6-4-5-7-15(14)11-19(17)30-3;/h4-7,10-13H,8-9H2,1-3H3;1H
InChIKeySPQUGTWDGULHQE-UHFFFAOYSA-N
XLogP5.37
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.96
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3-methoxynaphthalene-2-carboxamide;hydrochloride?
The IUPAC name of N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3-methoxynaphthalene-2-carboxamide;hydrochloride (CID 18563894) is N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3-methoxynaphthalene-2-carboxamide;hydrochloride.
What is the SMILES notation for N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3-methoxynaphthalene-2-carboxamide;hydrochloride?
The canonical SMILES for N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3-methoxynaphthalene-2-carboxamide;hydrochloride is COc1cc2ccccc2cc1C(=O)N(CCN(C)C)c1nc2c(F)cc(F)cc2s1.Cl.
What is the InChIKey of N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3-methoxynaphthalene-2-carboxamide;hydrochloride?
The InChIKey is SPQUGTWDGULHQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F2N3O2S.ClH/c1-27(2)8-9-28(23-26-21-18(25)12-16(24)13-20(21)31-23)22(29)17-10-14-6-4-5-7-15(14)11-19(17)30-3;/h4-7,10-13H,8-9H2,1-3H3;1H.
What are the key properties of N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3-methoxynaphthalene-2-carboxamide;hydrochloride?
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3-methoxynaphthalene-2-carboxamide;hydrochloride has a molecular weight of 477.96 g/mol, XLogP of 5.37, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3-methoxynaphthalene-2-carboxamide;hydrochloride is sourced from PubChem (CID 18563894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).