N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3-phenylpropanamide chloride

C20H21ClF2N3OS- — CID 53351309

IUPACN-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3-phenylpropanamide chloride
SMILESCN(C)CCN(C(=O)CCc1ccccc1)c1nc2c(F)cc(F)cc2s1.[Cl-]
InChIInChI=1S/C20H21F2N3OS.ClH/c1-24(2)10-11-25(18(26)9-8-14-6-4-3-5-7-14)20-23-19-16(22)12-15(21)13-17(19)27-20;/h3-7,12-13H,8-11H2,1-2H3;1H/p-1
InChIKeyPPFTZXYUQDLYAL-UHFFFAOYSA-M
MW424.92 g/mol
LogP1.11
Rot. Bonds7

About N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3-phenylpropanamide chloride

N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3-phenylpropanamide chloride (PubChem CID 53351309) has the molecular formula C20H21ClF2N3OS- and a molecular weight of 424.92 g/mol. Its IUPAC name is N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3-phenylpropanamide chloride.

Molecular Properties

Compound NameN-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3-phenylpropanamide chloride
PubChem CID53351309
Molecular FormulaC20H21ClF2N3OS-
Molecular Weight424.92 g/mol
Exact Mass424.11
IUPAC NameN-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3-phenylpropanamide chloride
SMILESCN(C)CCN(C(=O)CCc1ccccc1)c1nc2c(F)cc(F)cc2s1.[Cl-]
InChIInChI=1S/C20H21F2N3OS.ClH/c1-24(2)10-11-25(18(26)9-8-14-6-4-3-5-7-14)20-23-19-16(22)12-15(21)13-17(19)27-20;/h3-7,12-13H,8-11H2,1-2H3;1H/p-1
InChIKeyPPFTZXYUQDLYAL-UHFFFAOYSA-M
XLogP1.11
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.92
LogP ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(dimethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-phenylpropanamide;hydrochloride
CID 16808279
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-naphthalen-1-ylacetamide
CID 41344813
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-3-phenylpropanamide
CID 18581832
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2,2-diphenylacetamide
CID 43959196
N-[2-(dimethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-phenylpropanamide
CID 7510770
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2,6-difluorobenzamide
CID 7511135
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-(4-fluorophenyl)sulfonylbutanamide
CID 41274185
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-(4-ethoxyphenyl)acetamide
CID 8718835
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3-(4-methylphenyl)sulfonylpropanamide;hydrochloride
CID 44928334
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3-phenoxybenzamide;hydrochloride
CID 44924949
N-[3-(dimethylamino)propyl]-N-(4-methyl-1,3-benzothiazol-2-yl)-3-phenylpropanamide chloride
CID 53347117
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-(2-fluorophenoxy)acetamide
CID 43964562

Frequently Asked Questions

What is the IUPAC name of N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3-phenylpropanamide chloride?
The IUPAC name of N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3-phenylpropanamide chloride (CID 53351309) is N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3-phenylpropanamide chloride.
What is the SMILES notation for N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3-phenylpropanamide chloride?
The canonical SMILES for N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3-phenylpropanamide chloride is CN(C)CCN(C(=O)CCc1ccccc1)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-phenylpropanamide chloride?
The InChIKey is PPFTZXYUQDLYAL-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H21F2N3OS.ClH/c1-24(2)10-11-25(18(26)9-8-14-6-4-3-5-7-14)20-23-19-16(22)12-15(21)13-17(19)27-20;/h3-7,12-13H,8-11H2,1-2H3;1H/p-1.
What are the key properties of N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3-phenylpropanamide chloride?
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3-phenylpropanamide chloride has a molecular weight of 424.92 g/mol, XLogP of 1.11, 7 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]-3-phenylpropanamide chloride is sourced from PubChem (CID 53351309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).