[1-(4-fluoro-1,3-benzothiazol-2-yl)piperidin-3-yl]-[4-(3-methoxyphenyl)piperazin-1-yl]methanone

C24H27FN4O2S — CID 90610538

IUPAC[1-(4-fluoro-1,3-benzothiazol-2-yl)piperidin-3-yl]-[4-(3-methoxyphenyl)piperazin-1-yl]methanone
SMILESCOc1cccc(N2CCN(C(=O)C3CCCN(c4nc5c(F)cccc5s4)C3)CC2)c1
InChIInChI=1S/C24H27FN4O2S/c1-31-19-7-2-6-18(15-19)27-11-13-28(14-12-27)23(30)17-5-4-10-29(16-17)24-26-22-20(25)8-3-9-21(22)32-24/h2-3,6-9,15,17H,4-5,10-14,16H2,1H3
InChIKeyWEMMSIYZXLEAGU-UHFFFAOYSA-N
MW454.57 g/mol
LogP4.01
Rot. Bonds4

About [1-(4-fluoro-1,3-benzothiazol-2-yl)piperidin-3-yl]-[4-(3-methoxyphenyl)piperazin-1-yl]methanone

[1-(4-fluoro-1,3-benzothiazol-2-yl)piperidin-3-yl]-[4-(3-methoxyphenyl)piperazin-1-yl]methanone (PubChem CID 90610538) has the molecular formula C24H27FN4O2S and a molecular weight of 454.57 g/mol. Its IUPAC name is [1-(4-fluoro-1,3-benzothiazol-2-yl)piperidin-3-yl]-[4-(3-methoxyphenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[1-(4-fluoro-1,3-benzothiazol-2-yl)piperidin-3-yl]-[4-(3-methoxyphenyl)piperazin-1-yl]methanone
PubChem CID90610538
Molecular FormulaC24H27FN4O2S
Molecular Weight454.57 g/mol
Exact Mass454.18
IUPAC Name[1-(4-fluoro-1,3-benzothiazol-2-yl)piperidin-3-yl]-[4-(3-methoxyphenyl)piperazin-1-yl]methanone
SMILESCOc1cccc(N2CCN(C(=O)C3CCCN(c4nc5c(F)cccc5s4)C3)CC2)c1
InChIInChI=1S/C24H27FN4O2S/c1-31-19-7-2-6-18(15-19)27-11-13-28(14-12-27)23(30)17-5-4-10-29(16-17)24-26-22-20(25)8-3-9-21(22)32-24/h2-3,6-9,15,17H,4-5,10-14,16H2,1H3
InChIKeyWEMMSIYZXLEAGU-UHFFFAOYSA-N
XLogP4.01
TPSA48.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.57
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[4-(4-chlorophenyl)piperazin-1-yl]-[1-(6-methoxy-1,3-benzothiazol-2-yl)piperidin-3-yl]methanone
CID 90612025
[1-(4-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 90604520
[4-(3,4-dichlorophenyl)piperazin-1-yl]-[1-(4-fluoro-1,3-benzothiazol-2-yl)piperidin-4-yl]methanone
CID 90609638
[4-(2-hydroxyphenyl)piperazin-1-yl]-[1-(6-methoxy-1,3-benzothiazol-2-yl)piperidin-3-yl]methanone
CID 90612052
1-(4-fluoro-1,3-benzothiazol-2-yl)-N-(3,4,5-trimethoxyphenyl)piperidine-3-carboxamide
CID 90610546
[1-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidin-3-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 4255190
1-(4-fluoro-1,3-benzothiazol-2-yl)-N-[(3-methoxyphenyl)methyl]azetidine-3-carboxamide
CID 90604509
N-(2,6-dimethylphenyl)-1-(4-fluoro-1,3-benzothiazol-2-yl)piperidine-3-carboxamide
CID 90610490
[4-(3-methoxyphenyl)piperazin-1-yl]-[(3S)-1-(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)piperidin-3-yl]methanone
CID 92706939
[1-(4-chlorophenyl)sulfonylpiperidin-3-yl]-[4-(4-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 16861814
[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-[4-(4-chlorophenyl)piperazin-1-yl]methanone
CID 90610065
1-[1-(4-fluoro-1,3-benzothiazol-2-yl)azetidine-3-carbonyl]piperidine-4-carboxamide
CID 90604387

Frequently Asked Questions

What is the IUPAC name of [1-(4-fluoro-1,3-benzothiazol-2-yl)piperidin-3-yl]-[4-(3-methoxyphenyl)piperazin-1-yl]methanone?
The IUPAC name of [1-(4-fluoro-1,3-benzothiazol-2-yl)piperidin-3-yl]-[4-(3-methoxyphenyl)piperazin-1-yl]methanone (CID 90610538) is [1-(4-fluoro-1,3-benzothiazol-2-yl)piperidin-3-yl]-[4-(3-methoxyphenyl)piperazin-1-yl]methanone.
What is the SMILES notation for [1-(4-fluoro-1,3-benzothiazol-2-yl)piperidin-3-yl]-[4-(3-methoxyphenyl)piperazin-1-yl]methanone?
The canonical SMILES for [1-(4-fluoro-1,3-benzothiazol-2-yl)piperidin-3-yl]-[4-(3-methoxyphenyl)piperazin-1-yl]methanone is COc1cccc(N2CCN(C(=O)C3CCCN(c4nc5c(F)cccc5s4)C3)CC2)c1.
What is the InChIKey of [1-(4-fluoro-1,3-benzothiazol-2-yl)piperidin-3-yl]-[4-(3-methoxyphenyl)piperazin-1-yl]methanone?
The InChIKey is WEMMSIYZXLEAGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN4O2S/c1-31-19-7-2-6-18(15-19)27-11-13-28(14-12-27)23(30)17-5-4-10-29(16-17)24-26-22-20(25)8-3-9-21(22)32-24/h2-3,6-9,15,17H,4-5,10-14,16H2,1H3.
What are the key properties of [1-(4-fluoro-1,3-benzothiazol-2-yl)piperidin-3-yl]-[4-(3-methoxyphenyl)piperazin-1-yl]methanone?
[1-(4-fluoro-1,3-benzothiazol-2-yl)piperidin-3-yl]-[4-(3-methoxyphenyl)piperazin-1-yl]methanone has a molecular weight of 454.57 g/mol, XLogP of 4.01, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-fluoro-1,3-benzothiazol-2-yl)piperidin-3-yl]-[4-(3-methoxyphenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 90610538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).