5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-fluoro-1,3-dihydroindol-2-one

C21H21FN4OS — CID 10692136

IUPAC5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-fluoro-1,3-dihydroindol-2-one
SMILESO=C1Cc2cc(CCN3CCN(c4nsc5ccccc45)CC3)c(F)cc2N1
InChIInChI=1S/C21H21FN4OS/c22-17-13-18-15(12-20(27)23-18)11-14(17)5-6-25-7-9-26(10-8-25)21-16-3-1-2-4-19(16)28-24-21/h1-4,11,13H,5-10,12H2,(H,23,27)
InChIKeyUATKEUZQSUHYAC-UHFFFAOYSA-N
MW396.49 g/mol
LogP3.29
Rot. Bonds4

About 5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-fluoro-1,3-dihydroindol-2-one

5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-fluoro-1,3-dihydroindol-2-one (PubChem CID 10692136) has the molecular formula C21H21FN4OS and a molecular weight of 396.49 g/mol. Its IUPAC name is 5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-fluoro-1,3-dihydroindol-2-one.

Molecular Properties

Compound Name5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-fluoro-1,3-dihydroindol-2-one
PubChem CID10692136
Molecular FormulaC21H21FN4OS
Molecular Weight396.49 g/mol
Exact Mass396.14
IUPAC Name5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-fluoro-1,3-dihydroindol-2-one
SMILESO=C1Cc2cc(CCN3CCN(c4nsc5ccccc45)CC3)c(F)cc2N1
InChIInChI=1S/C21H21FN4OS/c22-17-13-18-15(12-20(27)23-18)11-14(17)5-6-25-7-9-26(10-8-25)21-16-3-1-2-4-19(16)28-24-21/h1-4,11,13H,5-10,12H2,(H,23,27)
InChIKeyUATKEUZQSUHYAC-UHFFFAOYSA-N
XLogP3.29
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-fluoro-1,3-dihydroindol-2-one?
The IUPAC name of 5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-fluoro-1,3-dihydroindol-2-one (CID 10692136) is 5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-fluoro-1,3-dihydroindol-2-one.
What is the SMILES notation for 5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-fluoro-1,3-dihydroindol-2-one?
The canonical SMILES for 5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-fluoro-1,3-dihydroindol-2-one is O=C1Cc2cc(CCN3CCN(c4nsc5ccccc45)CC3)c(F)cc2N1.
What is the InChIKey of 5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-fluoro-1,3-dihydroindol-2-one?
The InChIKey is UATKEUZQSUHYAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4OS/c22-17-13-18-15(12-20(27)23-18)11-14(17)5-6-25-7-9-26(10-8-25)21-16-3-1-2-4-19(16)28-24-21/h1-4,11,13H,5-10,12H2,(H,23,27).
What are the key properties of 5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-fluoro-1,3-dihydroindol-2-one?
5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-fluoro-1,3-dihydroindol-2-one has a molecular weight of 396.49 g/mol, XLogP of 3.29, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-fluoro-1,3-dihydroindol-2-one is sourced from PubChem (CID 10692136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).