[4-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone

C21H20F3N3O2S — CID 41116747

IUPAC[4-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
SMILESCOc1ccc(C)c2sc(N3CCN(C(=O)c4cccc(C(F)(F)F)c4)CC3)nc12
InChIInChI=1S/C21H20F3N3O2S/c1-13-6-7-16(29-2)17-18(13)30-20(25-17)27-10-8-26(9-11-27)19(28)14-4-3-5-15(12-14)21(22,23)24/h3-7,12H,8-11H2,1-2H3
InChIKeyYEDYKUBAEZZIFX-UHFFFAOYSA-N
MW435.47 g/mol
LogP4.59
Rot. Bonds3

About [4-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone

[4-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone (PubChem CID 41116747) has the molecular formula C21H20F3N3O2S and a molecular weight of 435.47 g/mol. Its IUPAC name is [4-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[4-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
PubChem CID41116747
Molecular FormulaC21H20F3N3O2S
Molecular Weight435.47 g/mol
Exact Mass435.12
IUPAC Name[4-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
SMILESCOc1ccc(C)c2sc(N3CCN(C(=O)c4cccc(C(F)(F)F)c4)CC3)nc12
InChIInChI=1S/C21H20F3N3O2S/c1-13-6-7-16(29-2)17-18(13)30-20(25-17)27-10-8-26(9-11-27)19(28)14-4-3-5-15(12-14)21(22,23)24/h3-7,12H,8-11H2,1-2H3
InChIKeyYEDYKUBAEZZIFX-UHFFFAOYSA-N
XLogP4.59
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.47
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[4-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3-methoxyphenyl)methanone
CID 7540160
(3-ethylsulfonylphenyl)-[4-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 41044349
[4-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-methoxyphenyl)methanone
CID 7540163
[4-(5,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 7615282
N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-3-(trifluoromethyl)benzamide
CID 7192788
[4-(4-methylsulfanyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 25319377
(2-iodophenyl)-[4-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 41116780
(2,5-dichlorothiophen-3-yl)-[4-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 41116764
1-[4-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-methylpropan-1-one
CID 7540194
(3,4-dimethoxyphenyl)-[4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 7539236
N,N-diethyl-4-[4-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]benzenesulfonamide
CID 41116727
[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]-[4-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 43981998

Frequently Asked Questions

What is the IUPAC name of [4-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [4-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone (CID 41116747) is [4-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [4-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [4-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone is COc1ccc(C)c2sc(N3CCN(C(=O)c4cccc(C(F)(F)F)c4)CC3)nc12.
What is the InChIKey of [4-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone?
The InChIKey is YEDYKUBAEZZIFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N3O2S/c1-13-6-7-16(29-2)17-18(13)30-20(25-17)27-10-8-26(9-11-27)19(28)14-4-3-5-15(12-14)21(22,23)24/h3-7,12H,8-11H2,1-2H3.
What are the key properties of [4-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone?
[4-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone has a molecular weight of 435.47 g/mol, XLogP of 4.59, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 41116747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).