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

C21H23F2N3OS — CID 7512981

IUPACN-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2,5-dimethylbenzamide
SMILESCc1ccc(C)c(C(=O)N(CCCN(C)C)c2nc3c(F)cc(F)cc3s2)c1
InChIInChI=1S/C21H23F2N3OS/c1-13-6-7-14(2)16(10-13)20(27)26(9-5-8-25(3)4)21-24-19-17(23)11-15(22)12-18(19)28-21/h6-7,10-12H,5,8-9H2,1-4H3
InChIKeyLFFRXIZGWHYLHK-UHFFFAOYSA-N
MW403.50 g/mol
LogP4.79
Rot. Bonds6

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

N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2,5-dimethylbenzamide (PubChem CID 7512981) has the molecular formula C21H23F2N3OS and a molecular weight of 403.50 g/mol. Its IUPAC name is N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2,5-dimethylbenzamide.

Molecular Properties

Compound NameN-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2,5-dimethylbenzamide
PubChem CID7512981
Molecular FormulaC21H23F2N3OS
Molecular Weight403.50 g/mol
Exact Mass403.15
IUPAC NameN-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2,5-dimethylbenzamide
SMILESCc1ccc(C)c(C(=O)N(CCCN(C)C)c2nc3c(F)cc(F)cc3s2)c1
InChIInChI=1S/C21H23F2N3OS/c1-13-6-7-14(2)16(10-13)20(27)26(9-5-8-25(3)4)21-24-19-17(23)11-15(22)12-18(19)28-21/h6-7,10-12H,5,8-9H2,1-4H3
InChIKeyLFFRXIZGWHYLHK-UHFFFAOYSA-N
XLogP4.79
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.50
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4,6-difluoro-1,3-benzothiazol-2-yl)-(2,5-dimethylbenzoyl)amino]ethyl-dimethylazanium
CID 7511140
2-chloro-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide;hydrochloride
CID 44931448
5-chloro-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-methoxybenzamide
CID 43964716
N-[2-(dimethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-2,5-dimethylbenzamide;hydrochloride
CID 44923922
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-phenoxybenzamide
CID 43964411
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-(2,4-dimethylphenyl)acetamide;hydrochloride
CID 44992441
N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2,4-difluorobenzamide
CID 43964652
4-cyano-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide
CID 7512959
N-(6-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2,5-dimethylbenzamide;hydrochloride
CID 44929959
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]-1,5-dimethylpyrazole-3-carboxamide;hydrochloride
CID 16847495

Frequently Asked Questions

What is the IUPAC name of N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2,5-dimethylbenzamide?
The IUPAC name of N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2,5-dimethylbenzamide (CID 7512981) is N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2,5-dimethylbenzamide.
What is the SMILES notation for N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2,5-dimethylbenzamide?
The canonical SMILES for N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2,5-dimethylbenzamide is Cc1ccc(C)c(C(=O)N(CCCN(C)C)c2nc3c(F)cc(F)cc3s2)c1.
What is the InChIKey of N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2,5-dimethylbenzamide?
The InChIKey is LFFRXIZGWHYLHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F2N3OS/c1-13-6-7-14(2)16(10-13)20(27)26(9-5-8-25(3)4)21-24-19-17(23)11-15(22)12-18(19)28-21/h6-7,10-12H,5,8-9H2,1-4H3.
What are the key properties of N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2,5-dimethylbenzamide?
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2,5-dimethylbenzamide has a molecular weight of 403.50 g/mol, XLogP of 4.79, 6 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]-2,5-dimethylbenzamide is sourced from PubChem (CID 7512981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).