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

C22H20ClF2N3OS — CID 24761847

IUPACN-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]naphthalene-2-carboxamide;hydrochloride
SMILESCN(C)CCN(C(=O)c1ccc2ccccc2c1)c1nc2c(F)cc(F)cc2s1.Cl
InChIInChI=1S/C22H19F2N3OS.ClH/c1-26(2)9-10-27(22-25-20-18(24)12-17(23)13-19(20)29-22)21(28)16-8-7-14-5-3-4-6-15(14)11-16;/h3-8,11-13H,9-10H2,1-2H3;1H
InChIKeyGWUNSBFLADAOGA-UHFFFAOYSA-N
MW447.94 g/mol
LogP5.36
Rot. Bonds5

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

N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]naphthalene-2-carboxamide;hydrochloride (PubChem CID 24761847) has the molecular formula C22H20ClF2N3OS and a molecular weight of 447.94 g/mol. Its IUPAC name is N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]naphthalene-2-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]naphthalene-2-carboxamide;hydrochloride
PubChem CID24761847
Molecular FormulaC22H20ClF2N3OS
Molecular Weight447.94 g/mol
Exact Mass447.10
IUPAC NameN-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]naphthalene-2-carboxamide;hydrochloride
SMILESCN(C)CCN(C(=O)c1ccc2ccccc2c1)c1nc2c(F)cc(F)cc2s1.Cl
InChIInChI=1S/C22H19F2N3OS.ClH/c1-26(2)9-10-27(22-25-20-18(24)12-17(23)13-19(20)29-22)21(28)16-8-7-14-5-3-4-6-15(14)11-16;/h3-8,11-13H,9-10H2,1-2H3;1H
InChIKeyGWUNSBFLADAOGA-UHFFFAOYSA-N
XLogP5.36
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.94
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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]naphthalene-2-carboxamide;hydrochloride?
The IUPAC name of N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]naphthalene-2-carboxamide;hydrochloride (CID 24761847) is N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]naphthalene-2-carboxamide;hydrochloride.
What is the SMILES notation for N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]naphthalene-2-carboxamide;hydrochloride?
The canonical SMILES for N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]naphthalene-2-carboxamide;hydrochloride is CN(C)CCN(C(=O)c1ccc2ccccc2c1)c1nc2c(F)cc(F)cc2s1.Cl.
What is the InChIKey of N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]naphthalene-2-carboxamide;hydrochloride?
The InChIKey is GWUNSBFLADAOGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F2N3OS.ClH/c1-26(2)9-10-27(22-25-20-18(24)12-17(23)13-19(20)29-22)21(28)16-8-7-14-5-3-4-6-15(14)11-16;/h3-8,11-13H,9-10H2,1-2H3;1H.
What are the key properties of N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]naphthalene-2-carboxamide;hydrochloride?
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]naphthalene-2-carboxamide;hydrochloride has a molecular weight of 447.94 g/mol, XLogP of 5.36, 5 rotatable bonds, 0 hydrogen bond donors, and 4 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]naphthalene-2-carboxamide;hydrochloride is sourced from PubChem (CID 24761847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).