2-[2-[4-(6-fluoro-1,2-benzothiazol-3-yl)piperidin-1-yl]ethyl]-5-methylisoindole-1,3-dione;hydrochloride

C23H23ClFN3O2S — CID 18467250

IUPAC2-[2-[4-(6-fluoro-1,2-benzothiazol-3-yl)piperidin-1-yl]ethyl]-5-methylisoindole-1,3-dione;hydrochloride
SMILESCc1ccc2c(c1)C(=O)N(CCN1CCC(c3nsc4cc(F)ccc34)CC1)C2=O.Cl
InChIInChI=1S/C23H22FN3O2S.ClH/c1-14-2-4-17-19(12-14)23(29)27(22(17)28)11-10-26-8-6-15(7-9-26)21-18-5-3-16(24)13-20(18)30-25-21;/h2-5,12-13,15H,6-11H2,1H3;1H
InChIKeyMYDZQQRXSPPDBL-UHFFFAOYSA-N
MW459.97 g/mol
LogP4.64
Rot. Bonds4

About 2-[2-[4-(6-fluoro-1,2-benzothiazol-3-yl)piperidin-1-yl]ethyl]-5-methylisoindole-1,3-dione;hydrochloride

2-[2-[4-(6-fluoro-1,2-benzothiazol-3-yl)piperidin-1-yl]ethyl]-5-methylisoindole-1,3-dione;hydrochloride (PubChem CID 18467250) has the molecular formula C23H23ClFN3O2S and a molecular weight of 459.97 g/mol. Its IUPAC name is 2-[2-[4-(6-fluoro-1,2-benzothiazol-3-yl)piperidin-1-yl]ethyl]-5-methylisoindole-1,3-dione;hydrochloride.

Molecular Properties

Compound Name2-[2-[4-(6-fluoro-1,2-benzothiazol-3-yl)piperidin-1-yl]ethyl]-5-methylisoindole-1,3-dione;hydrochloride
PubChem CID18467250
Molecular FormulaC23H23ClFN3O2S
Molecular Weight459.97 g/mol
Exact Mass459.12
IUPAC Name2-[2-[4-(6-fluoro-1,2-benzothiazol-3-yl)piperidin-1-yl]ethyl]-5-methylisoindole-1,3-dione;hydrochloride
SMILESCc1ccc2c(c1)C(=O)N(CCN1CCC(c3nsc4cc(F)ccc34)CC1)C2=O.Cl
InChIInChI=1S/C23H22FN3O2S.ClH/c1-14-2-4-17-19(12-14)23(29)27(22(17)28)11-10-26-8-6-15(7-9-26)21-18-5-3-16(24)13-20(18)30-25-21;/h2-5,12-13,15H,6-11H2,1H3;1H
InChIKeyMYDZQQRXSPPDBL-UHFFFAOYSA-N
XLogP4.64
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.97
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

3-(1-ethylpiperidin-4-yl)-6-fluoro-1,2-benzothiazole
CID 173320165
6-fluoro-3-(1-methylazetidin-3-yl)-1,2-benzothiazole
CID 171510237
5-methyl-2-(2-pyrrolidin-1-ylethyl)isoindole-1,3-dione
CID 23733624
2-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-5-nitroisoindole-1,3-dione
CID 15378694
5-amino-2-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]isoindole-1,3-dione;but-2-enedioic acid
CID 67071085
2-[2-[4-(6-fluoro-2,1-benzoxazol-3-yl)piperidin-1-yl]ethyl]isoindole-1,3-dione
CID 67691316
3-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]-1,2-benzothiazol-6-amine
CID 140837862
2-[2-[4-(6-fluoro-2H-indazol-3-yl)piperidin-1-yl]ethyl]-4-hydroxyisoindole-1,3-dione;hydrochloride
CID 142696227
(Z)-but-2-enedioic acid;2-[2-[4-(1-decanoyl-6-fluoroindazol-3-yl)piperidin-1-yl]ethyl]isoindole-1,3-dione
CID 67764913
6-fluoro-3-[1-[2-(4-methylpyrazol-1-yl)ethyl]piperidin-4-yl]-1,2-benzoxazole
CID 163352118
2-[2-(4-methylpiperidin-1-yl)ethyl]isoindole-1,3-dione
CID 8557612
7-fluoro-3-methyl-1-(1-propylpiperidin-4-yl)-4H-pyrazolo[5,4-c]isoquinolin-5-one
CID 135401065

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(6-fluoro-1,2-benzothiazol-3-yl)piperidin-1-yl]ethyl]-5-methylisoindole-1,3-dione;hydrochloride?
The IUPAC name of 2-[2-[4-(6-fluoro-1,2-benzothiazol-3-yl)piperidin-1-yl]ethyl]-5-methylisoindole-1,3-dione;hydrochloride (CID 18467250) is 2-[2-[4-(6-fluoro-1,2-benzothiazol-3-yl)piperidin-1-yl]ethyl]-5-methylisoindole-1,3-dione;hydrochloride.
What is the SMILES notation for 2-[2-[4-(6-fluoro-1,2-benzothiazol-3-yl)piperidin-1-yl]ethyl]-5-methylisoindole-1,3-dione;hydrochloride?
The canonical SMILES for 2-[2-[4-(6-fluoro-1,2-benzothiazol-3-yl)piperidin-1-yl]ethyl]-5-methylisoindole-1,3-dione;hydrochloride is Cc1ccc2c(c1)C(=O)N(CCN1CCC(c3nsc4cc(F)ccc34)CC1)C2=O.Cl.
What is the InChIKey of 2-[2-[4-(6-fluoro-1,2-benzothiazol-3-yl)piperidin-1-yl]ethyl]-5-methylisoindole-1,3-dione;hydrochloride?
The InChIKey is MYDZQQRXSPPDBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN3O2S.ClH/c1-14-2-4-17-19(12-14)23(29)27(22(17)28)11-10-26-8-6-15(7-9-26)21-18-5-3-16(24)13-20(18)30-25-21;/h2-5,12-13,15H,6-11H2,1H3;1H.
What are the key properties of 2-[2-[4-(6-fluoro-1,2-benzothiazol-3-yl)piperidin-1-yl]ethyl]-5-methylisoindole-1,3-dione;hydrochloride?
2-[2-[4-(6-fluoro-1,2-benzothiazol-3-yl)piperidin-1-yl]ethyl]-5-methylisoindole-1,3-dione;hydrochloride has a molecular weight of 459.97 g/mol, XLogP of 4.64, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(6-fluoro-1,2-benzothiazol-3-yl)piperidin-1-yl]ethyl]-5-methylisoindole-1,3-dione;hydrochloride is sourced from PubChem (CID 18467250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).