N-[2-[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3,4-dimethylbenzamide

C22H24F2N4OS — CID 44897065

IUPACN-[2-[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3,4-dimethylbenzamide
SMILESCc1ccc(C(=O)NCCN2CCN(c3nc4c(F)cc(F)cc4s3)CC2)cc1C
InChIInChI=1S/C22H24F2N4OS/c1-14-3-4-16(11-15(14)2)21(29)25-5-6-27-7-9-28(10-8-27)22-26-20-18(24)12-17(23)13-19(20)30-22/h3-4,11-13H,5-10H2,1-2H3,(H,25,29)
InChIKeyWDINHTQQMYLKJW-UHFFFAOYSA-N
MW430.52 g/mol
LogP3.74
Rot. Bonds5

About N-[2-[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3,4-dimethylbenzamide

N-[2-[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3,4-dimethylbenzamide (PubChem CID 44897065) has the molecular formula C22H24F2N4OS and a molecular weight of 430.52 g/mol. Its IUPAC name is N-[2-[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3,4-dimethylbenzamide.

Molecular Properties

Compound NameN-[2-[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3,4-dimethylbenzamide
PubChem CID44897065
Molecular FormulaC22H24F2N4OS
Molecular Weight430.52 g/mol
Exact Mass430.16
IUPAC NameN-[2-[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3,4-dimethylbenzamide
SMILESCc1ccc(C(=O)NCCN2CCN(c3nc4c(F)cc(F)cc4s3)CC2)cc1C
InChIInChI=1S/C22H24F2N4OS/c1-14-3-4-16(11-15(14)2)21(29)25-5-6-27-7-9-28(10-8-27)22-26-20-18(24)12-17(23)13-19(20)30-22/h3-4,11-13H,5-10H2,1-2H3,(H,25,29)
InChIKeyWDINHTQQMYLKJW-UHFFFAOYSA-N
XLogP3.74
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.52
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-methylbenzamide
CID 44897023
N-[2-[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-2,6-difluorobenzamide
CID 44897097
N-[2-[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-methoxybenzamide
CID 44897041
N-[2-[4-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3,4-dimethylbenzamide
CID 44897537
N-[2-[4-(4-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-1,3-benzothiazole-6-carboxamide
CID 44897011
N-[2-[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-2-phenoxyacetamide
CID 18575568
4-chloro-N-[2-[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide
CID 44898843
3-bromo-N-[2-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide
CID 44898759
N-[2-[4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-4-ethylsulfonylbenzamide
CID 43981200
2-(benzenesulfonamido)-N-[2-[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide;hydrochloride
CID 121040808
N-[2-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-4-phenylbenzamide
CID 44896437
2,4-dimethyl-N-[2-[4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide
CID 44896607

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3,4-dimethylbenzamide?
The IUPAC name of N-[2-[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3,4-dimethylbenzamide (CID 44897065) is N-[2-[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3,4-dimethylbenzamide.
What is the SMILES notation for N-[2-[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3,4-dimethylbenzamide?
The canonical SMILES for N-[2-[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3,4-dimethylbenzamide is Cc1ccc(C(=O)NCCN2CCN(c3nc4c(F)cc(F)cc4s3)CC2)cc1C.
What is the InChIKey of N-[2-[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3,4-dimethylbenzamide?
The InChIKey is WDINHTQQMYLKJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F2N4OS/c1-14-3-4-16(11-15(14)2)21(29)25-5-6-27-7-9-28(10-8-27)22-26-20-18(24)12-17(23)13-19(20)30-22/h3-4,11-13H,5-10H2,1-2H3,(H,25,29).
What are the key properties of N-[2-[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3,4-dimethylbenzamide?
N-[2-[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3,4-dimethylbenzamide has a molecular weight of 430.52 g/mol, XLogP of 3.74, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3,4-dimethylbenzamide is sourced from PubChem (CID 44897065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).