1-[(3R)-1,1-dioxo-2-(pyridin-3-ylmethyl)spiro[1,2-benzothiazole-3,3'-pyrrolidine]-1'-yl]-2-(2-methylphenoxy)ethanone

C25H25N3O4S — CID 97438719

IUPAC1-[(3R)-1,1-dioxo-2-(pyridin-3-ylmethyl)spiro[1,2-benzothiazole-3,3'-pyrrolidine]-1'-yl]-2-(2-methylphenoxy)ethanone
SMILESCc1ccccc1OCC(=O)N1CC[C@]2(C1)c1ccccc1S(=O)(=O)N2Cc1cccnc1
InChIInChI=1S/C25H25N3O4S/c1-19-7-2-4-10-22(19)32-17-24(29)27-14-12-25(18-27)21-9-3-5-11-23(21)33(30,31)28(25)16-20-8-6-13-26-15-20/h2-11,13,15H,12,14,16-18H2,1H3/t25-/m0/s1
InChIKeyPLQLNYUQRNEGRV-VWLOTQADSA-N
MW463.56 g/mol
LogP3.10
Rot. Bonds5

About 1-[(3R)-1,1-dioxo-2-(pyridin-3-ylmethyl)spiro[1,2-benzothiazole-3,3'-pyrrolidine]-1'-yl]-2-(2-methylphenoxy)ethanone

1-[(3R)-1,1-dioxo-2-(pyridin-3-ylmethyl)spiro[1,2-benzothiazole-3,3'-pyrrolidine]-1'-yl]-2-(2-methylphenoxy)ethanone (PubChem CID 97438719) has the molecular formula C25H25N3O4S and a molecular weight of 463.56 g/mol. Its IUPAC name is 1-[(3R)-1,1-dioxo-2-(pyridin-3-ylmethyl)spiro[1,2-benzothiazole-3,3'-pyrrolidine]-1'-yl]-2-(2-methylphenoxy)ethanone.

Molecular Properties

Compound Name1-[(3R)-1,1-dioxo-2-(pyridin-3-ylmethyl)spiro[1,2-benzothiazole-3,3'-pyrrolidine]-1'-yl]-2-(2-methylphenoxy)ethanone
PubChem CID97438719
Molecular FormulaC25H25N3O4S
Molecular Weight463.56 g/mol
Exact Mass463.16
IUPAC Name1-[(3R)-1,1-dioxo-2-(pyridin-3-ylmethyl)spiro[1,2-benzothiazole-3,3'-pyrrolidine]-1'-yl]-2-(2-methylphenoxy)ethanone
SMILESCc1ccccc1OCC(=O)N1CC[C@]2(C1)c1ccccc1S(=O)(=O)N2Cc1cccnc1
InChIInChI=1S/C25H25N3O4S/c1-19-7-2-4-10-22(19)32-17-24(29)27-14-12-25(18-27)21-9-3-5-11-23(21)33(30,31)28(25)16-20-8-6-13-26-15-20/h2-11,13,15H,12,14,16-18H2,1H3/t25-/m0/s1
InChIKeyPLQLNYUQRNEGRV-VWLOTQADSA-N
XLogP3.10
TPSA79.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.56
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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
2-[(2-methyl-1,3-thiazol-4-yl)methyl]-1'-(pyridin-3-ylmethyl)spiro[1,2-benzothiazole-3,3'-pyrrolidine] 1,1-dioxide
CID 134070038
[2-(cyclopropylmethyl)-1,1-dioxospiro[1,2-benzothiazole-3,3'-pyrrolidine]-1'-yl]-pyridin-3-ylmethanone
CID 131649120
2-(2-ethoxyphenoxy)-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]ethanone
CID 134045109
2-(2-methoxyphenoxy)-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]ethanone
CID 110709120
(2-methoxyphenyl)-[(3S)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,1-dioxospiro[1,2-benzothiazole-3,3'-pyrrolidine]-1'-yl]methanone
CID 97438797
2-benzyl-8-[2-(2-methylphenoxy)acetyl]-2,8-diazaspiro[4.5]decan-3-one
CID 70750695
2-(1,1-dioxo-1,4-thiazinan-4-yl)-1-[8-[2-(2-methylphenoxy)acetyl]-2,8-diazaspiro[4.5]decan-2-yl]ethanone
CID 3607871
[2-(cyclopropylmethyl)-1,1-dioxospiro[1,2-benzothiazole-3,3'-pyrrolidine]-1'-yl]-pyridin-4-ylmethanone
CID 134070007
N,N-dimethyl-2-(3-methylbutyl)-1,1-dioxospiro[1,2-benzothiazole-3,3'-pyrrolidine]-1'-carboxamide
CID 118739375
1-[2-[2,5-dimethyl-1-(pyridin-4-ylmethyl)pyrrole-3-carbonyl]-2,8-diazaspiro[4.5]decan-8-yl]-2-(2-methylphenoxy)ethanone
CID 3859343
2-(2-methylphenoxy)-1-[4-(pyrazine-2-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 110809800

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-1,1-dioxo-2-(pyridin-3-ylmethyl)spiro[1,2-benzothiazole-3,3'-pyrrolidine]-1'-yl]-2-(2-methylphenoxy)ethanone?
The IUPAC name of 1-[(3R)-1,1-dioxo-2-(pyridin-3-ylmethyl)spiro[1,2-benzothiazole-3,3'-pyrrolidine]-1'-yl]-2-(2-methylphenoxy)ethanone (CID 97438719) is 1-[(3R)-1,1-dioxo-2-(pyridin-3-ylmethyl)spiro[1,2-benzothiazole-3,3'-pyrrolidine]-1'-yl]-2-(2-methylphenoxy)ethanone.
What is the SMILES notation for 1-[(3R)-1,1-dioxo-2-(pyridin-3-ylmethyl)spiro[1,2-benzothiazole-3,3'-pyrrolidine]-1'-yl]-2-(2-methylphenoxy)ethanone?
The canonical SMILES for 1-[(3R)-1,1-dioxo-2-(pyridin-3-ylmethyl)spiro[1,2-benzothiazole-3,3'-pyrrolidine]-1'-yl]-2-(2-methylphenoxy)ethanone is Cc1ccccc1OCC(=O)N1CC[C@]2(C1)c1ccccc1S(=O)(=O)N2Cc1cccnc1.
What is the InChIKey of 1-[(3R)-1,1-dioxo-2-(pyridin-3-ylmethyl)spiro[1,2-benzothiazole-3,3'-pyrrolidine]-1'-yl]-2-(2-methylphenoxy)ethanone?
The InChIKey is PLQLNYUQRNEGRV-VWLOTQADSA-N. The full InChI is InChI=1S/C25H25N3O4S/c1-19-7-2-4-10-22(19)32-17-24(29)27-14-12-25(18-27)21-9-3-5-11-23(21)33(30,31)28(25)16-20-8-6-13-26-15-20/h2-11,13,15H,12,14,16-18H2,1H3/t25-/m0/s1.
What are the key properties of 1-[(3R)-1,1-dioxo-2-(pyridin-3-ylmethyl)spiro[1,2-benzothiazole-3,3'-pyrrolidine]-1'-yl]-2-(2-methylphenoxy)ethanone?
1-[(3R)-1,1-dioxo-2-(pyridin-3-ylmethyl)spiro[1,2-benzothiazole-3,3'-pyrrolidine]-1'-yl]-2-(2-methylphenoxy)ethanone has a molecular weight of 463.56 g/mol, XLogP of 3.10, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-1,1-dioxo-2-(pyridin-3-ylmethyl)spiro[1,2-benzothiazole-3,3'-pyrrolidine]-1'-yl]-2-(2-methylphenoxy)ethanone is sourced from PubChem (CID 97438719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).