3-[4-[2-[(2R)-1-quinolin-5-ylsulfonylpyrrolidin-2-yl]ethyl]piperazin-1-yl]-1,2-benzothiazole

C26H29N5O2S2 — CID 118626161

IUPAC3-[4-[2-[(2R)-1-quinolin-5-ylsulfonylpyrrolidin-2-yl]ethyl]piperazin-1-yl]-1,2-benzothiazole
SMILESO=S(=O)(c1cccc2ncccc12)N1CCC[C@@H]1CCN1CCN(c2nsc3ccccc23)CC1
InChIInChI=1S/C26H29N5O2S2/c32-35(33,25-11-3-9-23-21(25)8-4-13-27-23)31-14-5-6-20(31)12-15-29-16-18-30(19-17-29)26-22-7-1-2-10-24(22)34-28-26/h1-4,7-11,13,20H,5-6,12,14-19H2/t20-/m1/s1
InChIKeyJCJHEQWKLFDJPY-HXUWFJFHSA-N
MW507.69 g/mol
LogP4.21
Rot. Bonds6

About 3-[4-[2-[(2R)-1-quinolin-5-ylsulfonylpyrrolidin-2-yl]ethyl]piperazin-1-yl]-1,2-benzothiazole

3-[4-[2-[(2R)-1-quinolin-5-ylsulfonylpyrrolidin-2-yl]ethyl]piperazin-1-yl]-1,2-benzothiazole (PubChem CID 118626161) has the molecular formula C26H29N5O2S2 and a molecular weight of 507.69 g/mol. Its IUPAC name is 3-[4-[2-[(2R)-1-quinolin-5-ylsulfonylpyrrolidin-2-yl]ethyl]piperazin-1-yl]-1,2-benzothiazole.

Molecular Properties

Compound Name3-[4-[2-[(2R)-1-quinolin-5-ylsulfonylpyrrolidin-2-yl]ethyl]piperazin-1-yl]-1,2-benzothiazole
PubChem CID118626161
Molecular FormulaC26H29N5O2S2
Molecular Weight507.69 g/mol
Exact Mass507.18
IUPAC Name3-[4-[2-[(2R)-1-quinolin-5-ylsulfonylpyrrolidin-2-yl]ethyl]piperazin-1-yl]-1,2-benzothiazole
SMILESO=S(=O)(c1cccc2ncccc12)N1CCC[C@@H]1CCN1CCN(c2nsc3ccccc23)CC1
InChIInChI=1S/C26H29N5O2S2/c32-35(33,25-11-3-9-23-21(25)8-4-13-27-23)31-14-5-6-20(31)12-15-29-16-18-30(19-17-29)26-22-7-1-2-10-24(22)34-28-26/h1-4,7-11,13,20H,5-6,12,14-19H2/t20-/m1/s1
InChIKeyJCJHEQWKLFDJPY-HXUWFJFHSA-N
XLogP4.21
TPSA69.64 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.69
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3-[4-[2-[(2R)-1-quinolin-5-ylsulfonylpyrrolidin-2-yl]ethyl]piperazin-1-yl]-1,2-benzothiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]pyridine-3-sulfonamide
CID 72699532
1-(3-Fluorophenyl)sulfonyl-4-piperazin-1-ylpyrrolo[3,2-c]quinoline
CID 90469115
5-[(2R)-2-[2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethyl]pyrrolidin-1-yl]sulfonylquinoline
CID 118626129
4-[(2R)-2-[2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethyl]pyrrolidin-1-yl]sulfonylisoquinoline
CID 118626142
3-[4-[2-[(2R)-1-isoquinolin-4-ylsulfonylpyrrolidin-2-yl]ethyl]piperazin-1-yl]-1,2-benzothiazole
CID 145983961
3-[4-[2-[(2S)-1-isoquinolin-4-ylsulfonylpyrrolidin-2-yl]ethyl]piperazin-1-yl]-1,2-benzothiazole
CID 145984299
3-[4-[2-[(2S)-1-isoquinolin-5-ylsulfonylpyrrolidin-2-yl]ethyl]piperazin-1-yl]-1,2-benzothiazole
CID 145984737
3-[4-[2-[(2S)-1-quinolin-5-ylsulfonylpyrrolidin-2-yl]ethyl]piperazin-1-yl]-1,2-benzothiazole
CID 145985533
3-[4-[2-[(2R)-1-isoquinolin-5-ylsulfonylpyrrolidin-2-yl]ethyl]piperazin-1-yl]-1,2-benzothiazole
CID 145985692
1-(Benzenesulfonyl)-4-piperazin-1-ylpyrrolo[3,2-c]quinoline
CID 90469046
1-(4-Fluorophenyl)sulfonyl-4-piperazin-1-ylpyrrolo[3,2-c]quinoline
CID 90469116
1-(2,5-Difluorophenyl)sulfonyl-4-piperazin-1-ylpyrrolo[3,2-c]quinoline
CID 90469117

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[(2R)-1-quinolin-5-ylsulfonylpyrrolidin-2-yl]ethyl]piperazin-1-yl]-1,2-benzothiazole?
The IUPAC name of 3-[4-[2-[(2R)-1-quinolin-5-ylsulfonylpyrrolidin-2-yl]ethyl]piperazin-1-yl]-1,2-benzothiazole (CID 118626161) is 3-[4-[2-[(2R)-1-quinolin-5-ylsulfonylpyrrolidin-2-yl]ethyl]piperazin-1-yl]-1,2-benzothiazole.
What is the SMILES notation for 3-[4-[2-[(2R)-1-quinolin-5-ylsulfonylpyrrolidin-2-yl]ethyl]piperazin-1-yl]-1,2-benzothiazole?
The canonical SMILES for 3-[4-[2-[(2R)-1-quinolin-5-ylsulfonylpyrrolidin-2-yl]ethyl]piperazin-1-yl]-1,2-benzothiazole is O=S(=O)(c1cccc2ncccc12)N1CCC[C@@H]1CCN1CCN(c2nsc3ccccc23)CC1.
What is the InChIKey of 3-[4-[2-[(2R)-1-quinolin-5-ylsulfonylpyrrolidin-2-yl]ethyl]piperazin-1-yl]-1,2-benzothiazole?
The InChIKey is JCJHEQWKLFDJPY-HXUWFJFHSA-N. The full InChI is InChI=1S/C26H29N5O2S2/c32-35(33,25-11-3-9-23-21(25)8-4-13-27-23)31-14-5-6-20(31)12-15-29-16-18-30(19-17-29)26-22-7-1-2-10-24(22)34-28-26/h1-4,7-11,13,20H,5-6,12,14-19H2/t20-/m1/s1.
What are the key properties of 3-[4-[2-[(2R)-1-quinolin-5-ylsulfonylpyrrolidin-2-yl]ethyl]piperazin-1-yl]-1,2-benzothiazole?
3-[4-[2-[(2R)-1-quinolin-5-ylsulfonylpyrrolidin-2-yl]ethyl]piperazin-1-yl]-1,2-benzothiazole has a molecular weight of 507.69 g/mol, XLogP of 4.21, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[(2R)-1-quinolin-5-ylsulfonylpyrrolidin-2-yl]ethyl]piperazin-1-yl]-1,2-benzothiazole is sourced from PubChem (CID 118626161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).