1-[5-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]ethanone

C22H23N3O3S2 — CID 26528760

IUPAC1-[5-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]ethanone
SMILESCC(=O)N1CCc2cc(S(=O)(=O)N3CCC(c4nc5ccccc5s4)CC3)ccc21
InChIInChI=1S/C22H23N3O3S2/c1-15(26)25-13-10-17-14-18(6-7-20(17)25)30(27,28)24-11-8-16(9-12-24)22-23-19-4-2-3-5-21(19)29-22/h2-7,14,16H,8-13H2,1H3
InChIKeyNMJIEACOASODLS-UHFFFAOYSA-N
MW441.58 g/mol
LogP3.77
Rot. Bonds3

About 1-[5-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]ethanone

1-[5-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]ethanone (PubChem CID 26528760) has the molecular formula C22H23N3O3S2 and a molecular weight of 441.58 g/mol. Its IUPAC name is 1-[5-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]ethanone.

Molecular Properties

Compound Name1-[5-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]ethanone
PubChem CID26528760
Molecular FormulaC22H23N3O3S2
Molecular Weight441.58 g/mol
Exact Mass441.12
IUPAC Name1-[5-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]ethanone
SMILESCC(=O)N1CCc2cc(S(=O)(=O)N3CCC(c4nc5ccccc5s4)CC3)ccc21
InChIInChI=1S/C22H23N3O3S2/c1-15(26)25-13-10-17-14-18(6-7-20(17)25)30(27,28)24-11-8-16(9-12-24)22-23-19-4-2-3-5-21(19)29-22/h2-7,14,16H,8-13H2,1H3
InChIKeyNMJIEACOASODLS-UHFFFAOYSA-N
XLogP3.77
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.58
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[5-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]ethanone with MolForge

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Related Compounds

2-[1-(3,5-difluorophenyl)sulfonylpiperidin-4-yl]-1,3-benzothiazole
CID 55456465
2-[1-(3-piperidin-1-ylsulfonylphenyl)sulfonylpiperidin-4-yl]-1,3-benzothiazole
CID 1436870
1-[5-(4-benzylpiperidin-1-yl)sulfonyl-2,3-dihydroindol-1-yl]ethanone
CID 7436981
2-[1-(3-chlorophenyl)sulfonylpiperidin-4-yl]-1,3-benzothiazole
CID 1430712
2-[1-(3-bromophenyl)sulfonylpiperidin-4-yl]-1,3-benzothiazole
CID 26943990
1-acetyl-N-[1-(1,3-benzothiazol-2-yl)ethyl]-2,3-dihydroindole-5-sulfonamide
CID 46970376
2-[1-(3-nitrophenyl)sulfonylpiperidin-4-yl]-1,3-benzothiazole
CID 3223487
1-[4-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]sulfonylphenyl]pyrrolidine-2,5-dione
CID 146022867
N-[4-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]sulfonylphenyl]methanesulfonamide
CID 100829547
2-[1-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]sulfonylpiperidin-4-yl]-1,3-benzothiazole
CID 3223527
1-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2,3-dihydroindol-1-yl]ethanone
CID 3238875
4-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]sulfonyl-N-cyclopropylbenzenesulfonamide
CID 1436857

Frequently Asked Questions

What is the IUPAC name of 1-[5-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]ethanone?
The IUPAC name of 1-[5-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]ethanone (CID 26528760) is 1-[5-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]ethanone.
What is the SMILES notation for 1-[5-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]ethanone?
The canonical SMILES for 1-[5-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]ethanone is CC(=O)N1CCc2cc(S(=O)(=O)N3CCC(c4nc5ccccc5s4)CC3)ccc21.
What is the InChIKey of 1-[5-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]ethanone?
The InChIKey is NMJIEACOASODLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O3S2/c1-15(26)25-13-10-17-14-18(6-7-20(17)25)30(27,28)24-11-8-16(9-12-24)22-23-19-4-2-3-5-21(19)29-22/h2-7,14,16H,8-13H2,1H3.
What are the key properties of 1-[5-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]ethanone?
1-[5-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]ethanone has a molecular weight of 441.58 g/mol, XLogP of 3.77, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]ethanone is sourced from PubChem (CID 26528760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).