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

C21H22F2N4OS — CID 44897023

IUPACN-[2-[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-methylbenzamide
SMILESCc1cccc(C(=O)NCCN2CCN(c3nc4c(F)cc(F)cc4s3)CC2)c1
InChIInChI=1S/C21H22F2N4OS/c1-14-3-2-4-15(11-14)20(28)24-5-6-26-7-9-27(10-8-26)21-25-19-17(23)12-16(22)13-18(19)29-21/h2-4,11-13H,5-10H2,1H3,(H,24,28)
InChIKeyUQXLQXFCXQTCRB-UHFFFAOYSA-N
MW416.50 g/mol
LogP3.43
Rot. Bonds5

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

N-[2-[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-methylbenzamide (PubChem CID 44897023) has the molecular formula C21H22F2N4OS and a molecular weight of 416.50 g/mol. Its IUPAC name is N-[2-[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[2-[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-methylbenzamide
PubChem CID44897023
Molecular FormulaC21H22F2N4OS
Molecular Weight416.50 g/mol
Exact Mass416.15
IUPAC NameN-[2-[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-methylbenzamide
SMILESCc1cccc(C(=O)NCCN2CCN(c3nc4c(F)cc(F)cc4s3)CC2)c1
InChIInChI=1S/C21H22F2N4OS/c1-14-3-2-4-15(11-14)20(28)24-5-6-26-7-9-27(10-8-26)21-25-19-17(23)12-16(22)13-18(19)29-21/h2-4,11-13H,5-10H2,1H3,(H,24,28)
InChIKeyUQXLQXFCXQTCRB-UHFFFAOYSA-N
XLogP3.43
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 53.43
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]-3,4-dimethylbenzamide
CID 44897065
N-[2-[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-methoxybenzamide
CID 44897041
N-[2-[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-2,6-difluorobenzamide
CID 44897097
N-[2-[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-methylbenzamide
CID 44898841
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-fluorophenyl)piperazin-1-yl]ethyl]-3-methylbenzamide
CID 42266695
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-difluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-2-phenoxyacetamide
CID 18575568
N-[2-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-(trifluoromethyl)benzamide
CID 44896463
2,5-dimethyl-N-[2-[4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide
CID 44896605
3-chloro-N-[2-[4-(4-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide
CID 44896845
3-ethylsulfanyl-N-[2-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide
CID 16822935

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-methylbenzamide?
The IUPAC name of N-[2-[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-methylbenzamide (CID 44897023) is N-[2-[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-methylbenzamide.
What is the SMILES notation for N-[2-[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-methylbenzamide?
The canonical SMILES for N-[2-[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-methylbenzamide is Cc1cccc(C(=O)NCCN2CCN(c3nc4c(F)cc(F)cc4s3)CC2)c1.
What is the InChIKey of N-[2-[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-methylbenzamide?
The InChIKey is UQXLQXFCXQTCRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F2N4OS/c1-14-3-2-4-15(11-14)20(28)24-5-6-26-7-9-27(10-8-26)21-25-19-17(23)12-16(22)13-18(19)29-21/h2-4,11-13H,5-10H2,1H3,(H,24,28).
What are the key properties of N-[2-[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-methylbenzamide?
N-[2-[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-methylbenzamide has a molecular weight of 416.50 g/mol, XLogP of 3.43, 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-methylbenzamide is sourced from PubChem (CID 44897023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).