4-cyano-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide

C20H18F2N4OS — CID 7512959

IUPAC4-cyano-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide
SMILESCN(C)CCCN(C(=O)c1ccc(C#N)cc1)c1nc2c(F)cc(F)cc2s1
InChIInChI=1S/C20H18F2N4OS/c1-25(2)8-3-9-26(19(27)14-6-4-13(12-23)5-7-14)20-24-18-16(22)10-15(21)11-17(18)28-20/h4-7,10-11H,3,8-9H2,1-2H3
InChIKeyAWVUKENQEWOEQF-UHFFFAOYSA-N
MW400.45 g/mol
LogP4.04
Rot. Bonds6

About 4-cyano-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide

4-cyano-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide (PubChem CID 7512959) has the molecular formula C20H18F2N4OS and a molecular weight of 400.45 g/mol. Its IUPAC name is 4-cyano-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide.

Molecular Properties

Compound Name4-cyano-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide
PubChem CID7512959
Molecular FormulaC20H18F2N4OS
Molecular Weight400.45 g/mol
Exact Mass400.12
IUPAC Name4-cyano-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide
SMILESCN(C)CCCN(C(=O)c1ccc(C#N)cc1)c1nc2c(F)cc(F)cc2s1
InChIInChI=1S/C20H18F2N4OS/c1-25(2)8-3-9-26(19(27)14-6-4-13(12-23)5-7-14)20-24-18-16(22)10-15(21)11-17(18)28-20/h4-7,10-11H,3,8-9H2,1-2H3
InChIKeyAWVUKENQEWOEQF-UHFFFAOYSA-N
XLogP4.04
TPSA60.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.45
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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]-4-nitrobenzamide
CID 41348680
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-pentoxybenzamide;hydrochloride
CID 44931498
4-(diethylsulfamoyl)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide
CID 41348682
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-cyano-N-[3-(dimethylamino)propyl]benzamide;hydrochloride
CID 44932421
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3,4-difluorobenzamide
CID 43960489
4-tert-butyl-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide;hydrochloride
CID 16808525
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-ethoxybenzamide;hydrochloride
CID 44924947
N-(6-chloro-1,3-benzothiazol-2-yl)-4-cyano-N-[3-(dimethylamino)propyl]benzamide;hydrochloride
CID 16799056
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3,4,5-triethoxybenzamide
CID 41348744
4-[cyclohexyl(methyl)sulfamoyl]-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide
CID 43964407
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2,5-dimethylbenzamide
CID 7512981

Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide?
The IUPAC name of 4-cyano-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide (CID 7512959) is 4-cyano-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide.
What is the SMILES notation for 4-cyano-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide?
The canonical SMILES for 4-cyano-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide is CN(C)CCCN(C(=O)c1ccc(C#N)cc1)c1nc2c(F)cc(F)cc2s1.
What is the InChIKey of 4-cyano-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide?
The InChIKey is AWVUKENQEWOEQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F2N4OS/c1-25(2)8-3-9-26(19(27)14-6-4-13(12-23)5-7-14)20-24-18-16(22)10-15(21)11-17(18)28-20/h4-7,10-11H,3,8-9H2,1-2H3.
What are the key properties of 4-cyano-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide?
4-cyano-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide has a molecular weight of 400.45 g/mol, XLogP of 4.04, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide is sourced from PubChem (CID 7512959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).