N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2,2-diphenylacetamide;hydrochloride

C26H26ClF2N3OS — CID 44931499

IUPACN-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2,2-diphenylacetamide;hydrochloride
SMILESCN(C)CCCN(C(=O)C(c1ccccc1)c1ccccc1)c1nc2c(F)cc(F)cc2s1.Cl
InChIInChI=1S/C26H25F2N3OS.ClH/c1-30(2)14-9-15-31(26-29-24-21(28)16-20(27)17-22(24)33-26)25(32)23(18-10-5-3-6-11-18)19-12-7-4-8-13-19;/h3-8,10-13,16-17,23H,9,14-15H2,1-2H3;1H
InChIKeyVGXNBCUERFOJTG-UHFFFAOYSA-N
MW502.03 g/mol
LogP6.11
Rot. Bonds8

About N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2,2-diphenylacetamide;hydrochloride

N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2,2-diphenylacetamide;hydrochloride (PubChem CID 44931499) has the molecular formula C26H26ClF2N3OS and a molecular weight of 502.03 g/mol. Its IUPAC name is N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2,2-diphenylacetamide;hydrochloride.

Molecular Properties

Compound NameN-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2,2-diphenylacetamide;hydrochloride
PubChem CID44931499
Molecular FormulaC26H26ClF2N3OS
Molecular Weight502.03 g/mol
Exact Mass501.15
IUPAC NameN-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2,2-diphenylacetamide;hydrochloride
SMILESCN(C)CCCN(C(=O)C(c1ccccc1)c1ccccc1)c1nc2c(F)cc(F)cc2s1.Cl
InChIInChI=1S/C26H25F2N3OS.ClH/c1-30(2)14-9-15-31(26-29-24-21(28)16-20(27)17-22(24)33-26)25(32)23(18-10-5-3-6-11-18)19-12-7-4-8-13-19;/h3-8,10-13,16-17,23H,9,14-15H2,1-2H3;1H
InChIKeyVGXNBCUERFOJTG-UHFFFAOYSA-N
XLogP6.11
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.03
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2,2-diphenylacetamide
CID 43959196
N-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-2,2-diphenylacetamide
CID 16808799
2-chloro-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide;hydrochloride
CID 44931448
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-(1,3-dioxoisoindol-2-yl)acetamide;hydrochloride
CID 44931485
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-(2-fluorophenoxy)acetamide
CID 43964562
N-[3-(dimethylamino)propyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-2,2-diphenylacetamide
CID 16808626
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-phenoxybenzamide
CID 43964411
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-4-(dimethylamino)-N-[3-(dimethylamino)propyl]benzamide
CID 7489916
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2,5-dimethylbenzamide
CID 7512981
(E)-3-(2-chlorophenyl)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]prop-2-enamide
CID 41348722
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]cyclopentanecarboxamide
CID 43964660
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2,2-diphenylacetamide
CID 43963059

Frequently Asked Questions

What is the IUPAC name of N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2,2-diphenylacetamide;hydrochloride?
The IUPAC name of N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2,2-diphenylacetamide;hydrochloride (CID 44931499) is N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2,2-diphenylacetamide;hydrochloride.
What is the SMILES notation for N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2,2-diphenylacetamide;hydrochloride?
The canonical SMILES for N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2,2-diphenylacetamide;hydrochloride is CN(C)CCCN(C(=O)C(c1ccccc1)c1ccccc1)c1nc2c(F)cc(F)cc2s1.Cl.
What is the InChIKey of N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2,2-diphenylacetamide;hydrochloride?
The InChIKey is VGXNBCUERFOJTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F2N3OS.ClH/c1-30(2)14-9-15-31(26-29-24-21(28)16-20(27)17-22(24)33-26)25(32)23(18-10-5-3-6-11-18)19-12-7-4-8-13-19;/h3-8,10-13,16-17,23H,9,14-15H2,1-2H3;1H.
What are the key properties of N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2,2-diphenylacetamide;hydrochloride?
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2,2-diphenylacetamide;hydrochloride has a molecular weight of 502.03 g/mol, XLogP of 6.11, 8 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-[3-(dimethylamino)propyl]-2,2-diphenylacetamide;hydrochloride is sourced from PubChem (CID 44931499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).