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

C21H22F2N4O2S — CID 44897041

IUPACN-[2-[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-methoxybenzamide
SMILESCOc1cccc(C(=O)NCCN2CCN(c3nc4c(F)cc(F)cc4s3)CC2)c1
InChIInChI=1S/C21H22F2N4O2S/c1-29-16-4-2-3-14(11-16)20(28)24-5-6-26-7-9-27(10-8-26)21-25-19-17(23)12-15(22)13-18(19)30-21/h2-4,11-13H,5-10H2,1H3,(H,24,28)
InChIKeyFBVPXCNQYYFTAP-UHFFFAOYSA-N
MW432.50 g/mol
LogP3.14
Rot. Bonds6

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

N-[2-[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-methoxybenzamide (PubChem CID 44897041) has the molecular formula C21H22F2N4O2S and a molecular weight of 432.50 g/mol. Its IUPAC name is N-[2-[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-methoxybenzamide.

Molecular Properties

Compound NameN-[2-[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-methoxybenzamide
PubChem CID44897041
Molecular FormulaC21H22F2N4O2S
Molecular Weight432.50 g/mol
Exact Mass432.14
IUPAC NameN-[2-[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-methoxybenzamide
SMILESCOc1cccc(C(=O)NCCN2CCN(c3nc4c(F)cc(F)cc4s3)CC2)c1
InChIInChI=1S/C21H22F2N4O2S/c1-29-16-4-2-3-14(11-16)20(28)24-5-6-26-7-9-27(10-8-26)21-25-19-17(23)12-15(22)13-18(19)30-21/h2-4,11-13H,5-10H2,1H3,(H,24,28)
InChIKeyFBVPXCNQYYFTAP-UHFFFAOYSA-N
XLogP3.14
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.50
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-methoxybenzamide
CID 44896851
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]-3,4-dimethylbenzamide
CID 44897065
N-[2-[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-2-phenoxyacetamide
CID 18575568
N-[2-[4-(6-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-(trifluoromethyl)benzamide
CID 44896169
N-[2-[4-(4-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-4-[(4-methoxyphenyl)sulfonylamino]benzamide
CID 121045552
N-[2-[4-(4-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-1,3-benzothiazole-6-carboxamide
CID 44897011
N-[2-[4-(4,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-phenoxybenzamide
CID 44897289
3-[(4-fluorophenyl)sulfonylamino]-N-[2-[4-(4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide
CID 121042257
methyl 4-[2-[4-(6-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethylcarbamoyl]benzoate
CID 44896185
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-3-methoxybenzamide
CID 5131349

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-methoxybenzamide?
The IUPAC name of N-[2-[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-methoxybenzamide (CID 44897041) is N-[2-[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-methoxybenzamide.
What is the SMILES notation for N-[2-[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-methoxybenzamide?
The canonical SMILES for N-[2-[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-methoxybenzamide is COc1cccc(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-methoxybenzamide?
The InChIKey is FBVPXCNQYYFTAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F2N4O2S/c1-29-16-4-2-3-14(11-16)20(28)24-5-6-26-7-9-27(10-8-26)21-25-19-17(23)12-15(22)13-18(19)30-21/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-methoxybenzamide?
N-[2-[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-methoxybenzamide has a molecular weight of 432.50 g/mol, XLogP of 3.14, 6 rotatable bonds, 1 hydrogen bond donors, and 6 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-methoxybenzamide is sourced from PubChem (CID 44897041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).