[4-[1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]-[1-(4-fluorobenzoyl)piperidin-4-yl]methanone

C26H29FN4O2S — CID 46612618

IUPAC[4-[1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]-[1-(4-fluorobenzoyl)piperidin-4-yl]methanone
SMILESCC(c1nc2ccccc2s1)N1CCN(C(=O)C2CCN(C(=O)c3ccc(F)cc3)CC2)CC1
InChIInChI=1S/C26H29FN4O2S/c1-18(24-28-22-4-2-3-5-23(22)34-24)29-14-16-31(17-15-29)26(33)20-10-12-30(13-11-20)25(32)19-6-8-21(27)9-7-19/h2-9,18,20H,10-17H2,1H3
InChIKeyNSCUBGRBJCTIAI-UHFFFAOYSA-N
MW480.61 g/mol
LogP4.19
Rot. Bonds4

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

[4-[1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]-[1-(4-fluorobenzoyl)piperidin-4-yl]methanone (PubChem CID 46612618) has the molecular formula C26H29FN4O2S and a molecular weight of 480.61 g/mol. Its IUPAC name is [4-[1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]-[1-(4-fluorobenzoyl)piperidin-4-yl]methanone.

Molecular Properties

Compound Name[4-[1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]-[1-(4-fluorobenzoyl)piperidin-4-yl]methanone
PubChem CID46612618
Molecular FormulaC26H29FN4O2S
Molecular Weight480.61 g/mol
Exact Mass480.20
IUPAC Name[4-[1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]-[1-(4-fluorobenzoyl)piperidin-4-yl]methanone
SMILESCC(c1nc2ccccc2s1)N1CCN(C(=O)C2CCN(C(=O)c3ccc(F)cc3)CC2)CC1
InChIInChI=1S/C26H29FN4O2S/c1-18(24-28-22-4-2-3-5-23(22)34-24)29-14-16-31(17-15-29)26(33)20-10-12-30(13-11-20)25(32)19-6-8-21(27)9-7-19/h2-9,18,20H,10-17H2,1H3
InChIKeyNSCUBGRBJCTIAI-UHFFFAOYSA-N
XLogP4.19
TPSA56.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.61
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-[1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]ethanone
CID 47110924
[4-[1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]-(oxolan-2-yl)methanone
CID 56810069
[4-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]-[(2R)-oxolan-2-yl]methanone
CID 95590599
[4-[1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone
CID 42887209
[4-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]-(3-nitrophenyl)methanone
CID 31422853
[4-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]-(3-nitrophenyl)methanone
CID 31422852
5-[4-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]piperazine-1-carbonyl]-2-chloro-N-methylbenzenesulfonamide
CID 39966504
[1-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoyl]piperidin-4-yl]-(4-methylpiperazin-1-yl)methanone
CID 55837448
1-[1,3-benzothiazol-2-yl-(4-fluorophenyl)methyl]piperidine-4-carboxylic acid
CID 5185879
N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-1-(pyridine-3-carbonyl)piperidine-4-carboxamide
CID 39550662
(4-benzhydrylpiperazin-1-yl)-[1-(4-phenylbenzoyl)piperidin-4-yl]methanone
CID 126069161
5-[4-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]piperazine-1-carbonyl]-2-(3-methoxypropyl)isoindole-1,3-dione
CID 39966505

Frequently Asked Questions

What is the IUPAC name of [4-[1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]-[1-(4-fluorobenzoyl)piperidin-4-yl]methanone?
The IUPAC name of [4-[1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]-[1-(4-fluorobenzoyl)piperidin-4-yl]methanone (CID 46612618) is [4-[1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]-[1-(4-fluorobenzoyl)piperidin-4-yl]methanone.
What is the SMILES notation for [4-[1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]-[1-(4-fluorobenzoyl)piperidin-4-yl]methanone?
The canonical SMILES for [4-[1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]-[1-(4-fluorobenzoyl)piperidin-4-yl]methanone is CC(c1nc2ccccc2s1)N1CCN(C(=O)C2CCN(C(=O)c3ccc(F)cc3)CC2)CC1.
What is the InChIKey of [4-[1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]-[1-(4-fluorobenzoyl)piperidin-4-yl]methanone?
The InChIKey is NSCUBGRBJCTIAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN4O2S/c1-18(24-28-22-4-2-3-5-23(22)34-24)29-14-16-31(17-15-29)26(33)20-10-12-30(13-11-20)25(32)19-6-8-21(27)9-7-19/h2-9,18,20H,10-17H2,1H3.
What are the key properties of [4-[1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]-[1-(4-fluorobenzoyl)piperidin-4-yl]methanone?
[4-[1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]-[1-(4-fluorobenzoyl)piperidin-4-yl]methanone has a molecular weight of 480.61 g/mol, XLogP of 4.19, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]-[1-(4-fluorobenzoyl)piperidin-4-yl]methanone is sourced from PubChem (CID 46612618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).