5-chloro-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-methoxybenzamide

C20H20ClF2N3O2S — CID 43964716

IUPAC5-chloro-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-methoxybenzamide
SMILESCOc1ccc(Cl)cc1C(=O)N(CCCN(C)C)c1nc2c(F)cc(F)cc2s1
InChIInChI=1S/C20H20ClF2N3O2S/c1-25(2)7-4-8-26(19(27)14-9-12(21)5-6-16(14)28-3)20-24-18-15(23)10-13(22)11-17(18)29-20/h5-6,9-11H,4,7-8H2,1-3H3
InChIKeyLINORGLGPCKGKZ-UHFFFAOYSA-N
MW439.92 g/mol
LogP4.84
Rot. Bonds7

About 5-chloro-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-methoxybenzamide

5-chloro-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-methoxybenzamide (PubChem CID 43964716) has the molecular formula C20H20ClF2N3O2S and a molecular weight of 439.92 g/mol. Its IUPAC name is 5-chloro-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-methoxybenzamide.

Molecular Properties

Compound Name5-chloro-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-methoxybenzamide
PubChem CID43964716
Molecular FormulaC20H20ClF2N3O2S
Molecular Weight439.92 g/mol
Exact Mass439.09
IUPAC Name5-chloro-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-methoxybenzamide
SMILESCOc1ccc(Cl)cc1C(=O)N(CCCN(C)C)c1nc2c(F)cc(F)cc2s1
InChIInChI=1S/C20H20ClF2N3O2S/c1-25(2)7-4-8-26(19(27)14-9-12(21)5-6-16(14)28-3)20-24-18-15(23)10-13(22)11-17(18)29-20/h5-6,9-11H,4,7-8H2,1-3H3
InChIKeyLINORGLGPCKGKZ-UHFFFAOYSA-N
XLogP4.84
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.92
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-chloro-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide;hydrochloride
CID 44931448
5-chloro-N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-methoxybenzamide
CID 43964722
5-chloro-N-[2-(dimethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-2-methoxybenzamide
CID 43961160
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2,5-dimethylbenzamide
CID 7512981
5-chloro-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-methoxybenzamide
CID 43961174
2-(2,4-dichlorophenoxy)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]acetamide
CID 41348715
N-(6-bromo-1,3-benzothiazol-2-yl)-5-chloro-N-[3-(dimethylamino)propyl]-2-methoxybenzamide
CID 43964713
2,5-dichloro-N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide
CID 43995034
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-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2,4-difluorobenzamide
CID 43964654
2,4-dichloro-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide
CID 41348550

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-methoxybenzamide?
The IUPAC name of 5-chloro-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-methoxybenzamide (CID 43964716) is 5-chloro-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-methoxybenzamide.
What is the SMILES notation for 5-chloro-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-methoxybenzamide?
The canonical SMILES for 5-chloro-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-methoxybenzamide is COc1ccc(Cl)cc1C(=O)N(CCCN(C)C)c1nc2c(F)cc(F)cc2s1.
What is the InChIKey of 5-chloro-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-methoxybenzamide?
The InChIKey is LINORGLGPCKGKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClF2N3O2S/c1-25(2)7-4-8-26(19(27)14-9-12(21)5-6-16(14)28-3)20-24-18-15(23)10-13(22)11-17(18)29-20/h5-6,9-11H,4,7-8H2,1-3H3.
What are the key properties of 5-chloro-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-methoxybenzamide?
5-chloro-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-methoxybenzamide has a molecular weight of 439.92 g/mol, XLogP of 4.84, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-methoxybenzamide is sourced from PubChem (CID 43964716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).