(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl) 4-(3-methylpiperidin-1-yl)sulfonylbenzoate

C24H27N3O4S2 — CID 16874096

IUPAC(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl) 4-(3-methylpiperidin-1-yl)sulfonylbenzoate
SMILESCC1CCCN(S(=O)(=O)c2ccc(C(=O)Oc3ccc4nc(N5CCCC5)sc4c3)cc2)C1
InChIInChI=1S/C24H27N3O4S2/c1-17-5-4-14-27(16-17)33(29,30)20-9-6-18(7-10-20)23(28)31-19-8-11-21-22(15-19)32-24(25-21)26-12-2-3-13-26/h6-11,15,17H,2-5,12-14,16H2,1H3
InChIKeyYXTOZGQDWMALID-UHFFFAOYSA-N
MW485.63 g/mol
LogP4.54
Rot. Bonds5

About (2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl) 4-(3-methylpiperidin-1-yl)sulfonylbenzoate

(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl) 4-(3-methylpiperidin-1-yl)sulfonylbenzoate (PubChem CID 16874096) has the molecular formula C24H27N3O4S2 and a molecular weight of 485.63 g/mol. Its IUPAC name is (2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl) 4-(3-methylpiperidin-1-yl)sulfonylbenzoate.

Molecular Properties

Compound Name(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl) 4-(3-methylpiperidin-1-yl)sulfonylbenzoate
PubChem CID16874096
Molecular FormulaC24H27N3O4S2
Molecular Weight485.63 g/mol
Exact Mass485.14
IUPAC Name(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl) 4-(3-methylpiperidin-1-yl)sulfonylbenzoate
SMILESCC1CCCN(S(=O)(=O)c2ccc(C(=O)Oc3ccc4nc(N5CCCC5)sc4c3)cc2)C1
InChIInChI=1S/C24H27N3O4S2/c1-17-5-4-14-27(16-17)33(29,30)20-9-6-18(7-10-20)23(28)31-19-8-11-21-22(15-19)32-24(25-21)26-12-2-3-13-26/h6-11,15,17H,2-5,12-14,16H2,1H3
InChIKeyYXTOZGQDWMALID-UHFFFAOYSA-N
XLogP4.54
TPSA79.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.63
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-(4-methylpiperazin-1-yl)-1,3-benzothiazol-6-yl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 16873960
[2-(4-phenylpiperazin-1-yl)-1,3-benzothiazol-6-yl] 4-(4-methylpiperidin-1-yl)sulfonylbenzoate
CID 43981605
(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl) 4-acetylbenzoate
CID 8611178
[2-(4-phenylpiperazin-1-yl)-1,3-benzothiazol-6-yl] 4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate
CID 43981596
[4-(5,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]methanone
CID 16874783
(2-piperidin-1-yl-1,3-benzothiazol-6-yl) 4-chlorobenzoate
CID 8610906
(2-piperidin-1-yl-1,3-benzothiazol-6-yl) 4-bromobenzoate
CID 16873922
N'-(6-methoxy-1,3-benzothiazol-2-yl)-4-[(3R)-3-methylpiperidin-1-yl]sulfonylbenzohydrazide
CID 41043740
(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl) 4-phenylbenzoate
CID 16873917
[4-(6-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-pyrrolidin-1-ylsulfonylphenyl)methanone
CID 26843236
(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl) 4-[benzyl(methyl)sulfamoyl]benzoate
CID 16955542
[1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 90606624

Frequently Asked Questions

What is the IUPAC name of (2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl) 4-(3-methylpiperidin-1-yl)sulfonylbenzoate?
The IUPAC name of (2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl) 4-(3-methylpiperidin-1-yl)sulfonylbenzoate (CID 16874096) is (2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl) 4-(3-methylpiperidin-1-yl)sulfonylbenzoate.
What is the SMILES notation for (2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl) 4-(3-methylpiperidin-1-yl)sulfonylbenzoate?
The canonical SMILES for (2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl) 4-(3-methylpiperidin-1-yl)sulfonylbenzoate is CC1CCCN(S(=O)(=O)c2ccc(C(=O)Oc3ccc4nc(N5CCCC5)sc4c3)cc2)C1.
What is the InChIKey of (2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl) 4-(3-methylpiperidin-1-yl)sulfonylbenzoate?
The InChIKey is YXTOZGQDWMALID-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O4S2/c1-17-5-4-14-27(16-17)33(29,30)20-9-6-18(7-10-20)23(28)31-19-8-11-21-22(15-19)32-24(25-21)26-12-2-3-13-26/h6-11,15,17H,2-5,12-14,16H2,1H3.
What are the key properties of (2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl) 4-(3-methylpiperidin-1-yl)sulfonylbenzoate?
(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl) 4-(3-methylpiperidin-1-yl)sulfonylbenzoate has a molecular weight of 485.63 g/mol, XLogP of 4.54, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl) 4-(3-methylpiperidin-1-yl)sulfonylbenzoate is sourced from PubChem (CID 16874096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).