3-cyclopentyl-1-[2-(2-methoxyethyl)-1,1-dioxospiro[1,2-benzothiazole-3,3'-pyrrolidine]-1'-yl]propan-1-one

C21H30N2O4S — CID 131657465

IUPAC3-cyclopentyl-1-[2-(2-methoxyethyl)-1,1-dioxospiro[1,2-benzothiazole-3,3'-pyrrolidine]-1'-yl]propan-1-one
SMILESCOCCN1C2(CCN(C(=O)CCC3CCCC3)C2)c2ccccc2S1(=O)=O
InChIInChI=1S/C21H30N2O4S/c1-27-15-14-23-21(18-8-4-5-9-19(18)28(23,25)26)12-13-22(16-21)20(24)11-10-17-6-2-3-7-17/h4-5,8-9,17H,2-3,6-7,10-16H2,1H3
InChIKeyCSENFEKJVKRKTP-UHFFFAOYSA-N
MW406.55 g/mol
LogP2.74
Rot. Bonds6

About 3-cyclopentyl-1-[2-(2-methoxyethyl)-1,1-dioxospiro[1,2-benzothiazole-3,3'-pyrrolidine]-1'-yl]propan-1-one

3-cyclopentyl-1-[2-(2-methoxyethyl)-1,1-dioxospiro[1,2-benzothiazole-3,3'-pyrrolidine]-1'-yl]propan-1-one (PubChem CID 131657465) has the molecular formula C21H30N2O4S and a molecular weight of 406.55 g/mol. Its IUPAC name is 3-cyclopentyl-1-[2-(2-methoxyethyl)-1,1-dioxospiro[1,2-benzothiazole-3,3'-pyrrolidine]-1'-yl]propan-1-one.

Molecular Properties

Compound Name3-cyclopentyl-1-[2-(2-methoxyethyl)-1,1-dioxospiro[1,2-benzothiazole-3,3'-pyrrolidine]-1'-yl]propan-1-one
PubChem CID131657465
Molecular FormulaC21H30N2O4S
Molecular Weight406.55 g/mol
Exact Mass406.19
IUPAC Name3-cyclopentyl-1-[2-(2-methoxyethyl)-1,1-dioxospiro[1,2-benzothiazole-3,3'-pyrrolidine]-1'-yl]propan-1-one
SMILESCOCCN1C2(CCN(C(=O)CCC3CCCC3)C2)c2ccccc2S1(=O)=O
InChIInChI=1S/C21H30N2O4S/c1-27-15-14-23-21(18-8-4-5-9-19(18)28(23,25)26)12-13-22(16-21)20(24)11-10-17-6-2-3-7-17/h4-5,8-9,17H,2-3,6-7,10-16H2,1H3
InChIKeyCSENFEKJVKRKTP-UHFFFAOYSA-N
XLogP2.74
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.55
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(2-methoxyethyl)-1,1-dioxospiro[1,2-benzothiazole-3,3'-pyrrolidine]-1'-yl]-thiophen-2-ylmethanone
CID 118739512
(3R)-2-(2-methoxyethyl)-1'-methylsulfonylspiro[1,2-benzothiazole-3,3'-pyrrolidine] 1,1-dioxide
CID 97438635
N,N-dimethyl-2-(3-methylbutyl)-1,1-dioxospiro[1,2-benzothiazole-3,3'-pyrrolidine]-1'-carboxamide
CID 118739375
2-(2-methoxyethyl)-1'-(1,3-thiazol-2-ylmethyl)spiro[1,2-benzothiazole-3,3'-pyrrolidine] 1,1-dioxide;2,2,2-trifluoroacetic acid
CID 118745063
[2-(cyclopropylmethyl)-1,1-dioxospiro[1,2-benzothiazole-3,3'-pyrrolidine]-1'-yl]-morpholin-4-ylmethanone
CID 134076850
(3S)-1'-(2-methoxyethyl)-2-methylspiro[1,2-benzothiazole-3,3'-pyrrolidine] 1,1-dioxide
CID 97438588
2-methoxy-1-[2-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,1-dioxospiro[1,2-benzothiazole-3,3'-pyrrolidine]-1'-yl]ethanone
CID 131642192
3-cyclopentyl-1-[4-[1-(3-methoxypropylamino)ethenyl]-4-phenylpiperidin-1-yl]propan-1-one
CID 89031878
[(3S)-2-[(4-methoxyphenyl)methyl]-1,1-dioxospiro[1,2-benzothiazole-3,3'-pyrrolidine]-1'-yl]-morpholin-4-ylmethanone
CID 97438807
3-cyclopentyl-1-[3-[3-(2-methoxyethyl)imidazo[4,5-b]pyridin-2-yl]pyrrolidin-1-yl]propan-1-one
CID 53191211
1-(3-cyclohexylpropanoyl)-4-phenylpiperidine-4-carboxylic acid
CID 45338210
3-cyclohexyl-1-(4-hydroxy-4-phenylpiperidin-1-yl)propan-1-one
CID 110185891

Frequently Asked Questions

What is the IUPAC name of 3-cyclopentyl-1-[2-(2-methoxyethyl)-1,1-dioxospiro[1,2-benzothiazole-3,3'-pyrrolidine]-1'-yl]propan-1-one?
The IUPAC name of 3-cyclopentyl-1-[2-(2-methoxyethyl)-1,1-dioxospiro[1,2-benzothiazole-3,3'-pyrrolidine]-1'-yl]propan-1-one (CID 131657465) is 3-cyclopentyl-1-[2-(2-methoxyethyl)-1,1-dioxospiro[1,2-benzothiazole-3,3'-pyrrolidine]-1'-yl]propan-1-one.
What is the SMILES notation for 3-cyclopentyl-1-[2-(2-methoxyethyl)-1,1-dioxospiro[1,2-benzothiazole-3,3'-pyrrolidine]-1'-yl]propan-1-one?
The canonical SMILES for 3-cyclopentyl-1-[2-(2-methoxyethyl)-1,1-dioxospiro[1,2-benzothiazole-3,3'-pyrrolidine]-1'-yl]propan-1-one is COCCN1C2(CCN(C(=O)CCC3CCCC3)C2)c2ccccc2S1(=O)=O.
What is the InChIKey of 3-cyclopentyl-1-[2-(2-methoxyethyl)-1,1-dioxospiro[1,2-benzothiazole-3,3'-pyrrolidine]-1'-yl]propan-1-one?
The InChIKey is CSENFEKJVKRKTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O4S/c1-27-15-14-23-21(18-8-4-5-9-19(18)28(23,25)26)12-13-22(16-21)20(24)11-10-17-6-2-3-7-17/h4-5,8-9,17H,2-3,6-7,10-16H2,1H3.
What are the key properties of 3-cyclopentyl-1-[2-(2-methoxyethyl)-1,1-dioxospiro[1,2-benzothiazole-3,3'-pyrrolidine]-1'-yl]propan-1-one?
3-cyclopentyl-1-[2-(2-methoxyethyl)-1,1-dioxospiro[1,2-benzothiazole-3,3'-pyrrolidine]-1'-yl]propan-1-one has a molecular weight of 406.55 g/mol, XLogP of 2.74, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopentyl-1-[2-(2-methoxyethyl)-1,1-dioxospiro[1,2-benzothiazole-3,3'-pyrrolidine]-1'-yl]propan-1-one is sourced from PubChem (CID 131657465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).