2-[(3R)-1,1-dioxo-1'-(pyridin-4-ylmethyl)spiro[1,2-benzothiazole-3,3'-pyrrolidine]-2-yl]-N,N-dimethylethanamine

C20H26N4O2S — CID 97438671

IUPAC2-[(3R)-1,1-dioxo-1'-(pyridin-4-ylmethyl)spiro[1,2-benzothiazole-3,3'-pyrrolidine]-2-yl]-N,N-dimethylethanamine
SMILESCN(C)CCN1[C@]2(CCN(Cc3ccncc3)C2)c2ccccc2S1(=O)=O
InChIInChI=1S/C20H26N4O2S/c1-22(2)13-14-24-20(18-5-3-4-6-19(18)27(24,25)26)9-12-23(16-20)15-17-7-10-21-11-8-17/h3-8,10-11H,9,12-16H2,1-2H3/t20-/m0/s1
InChIKeySJWVUBIKIGSMGN-FQEVSTJZSA-N
MW386.52 g/mol
LogP1.75
Rot. Bonds5

About 2-[(3R)-1,1-dioxo-1'-(pyridin-4-ylmethyl)spiro[1,2-benzothiazole-3,3'-pyrrolidine]-2-yl]-N,N-dimethylethanamine

2-[(3R)-1,1-dioxo-1'-(pyridin-4-ylmethyl)spiro[1,2-benzothiazole-3,3'-pyrrolidine]-2-yl]-N,N-dimethylethanamine (PubChem CID 97438671) has the molecular formula C20H26N4O2S and a molecular weight of 386.52 g/mol. Its IUPAC name is 2-[(3R)-1,1-dioxo-1'-(pyridin-4-ylmethyl)spiro[1,2-benzothiazole-3,3'-pyrrolidine]-2-yl]-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[(3R)-1,1-dioxo-1'-(pyridin-4-ylmethyl)spiro[1,2-benzothiazole-3,3'-pyrrolidine]-2-yl]-N,N-dimethylethanamine
PubChem CID97438671
Molecular FormulaC20H26N4O2S
Molecular Weight386.52 g/mol
Exact Mass386.18
IUPAC Name2-[(3R)-1,1-dioxo-1'-(pyridin-4-ylmethyl)spiro[1,2-benzothiazole-3,3'-pyrrolidine]-2-yl]-N,N-dimethylethanamine
SMILESCN(C)CCN1[C@]2(CCN(Cc3ccncc3)C2)c2ccccc2S1(=O)=O
InChIInChI=1S/C20H26N4O2S/c1-22(2)13-14-24-20(18-5-3-4-6-19(18)27(24,25)26)9-12-23(16-20)15-17-7-10-21-11-8-17/h3-8,10-11H,9,12-16H2,1-2H3/t20-/m0/s1
InChIKeySJWVUBIKIGSMGN-FQEVSTJZSA-N
XLogP1.75
TPSA56.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.52
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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
N,N-dimethyl-2-(3-methylbutyl)-1,1-dioxospiro[1,2-benzothiazole-3,3'-pyrrolidine]-1'-carboxamide
CID 118739375
2-(cyclopropylmethyl)-1'-(thiophen-3-ylmethyl)spiro[1,2-benzothiazole-3,3'-pyrrolidine] 1,1-dioxide
CID 134070009
[3-(dimethylamino)-1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]methanol
CID 117012382
2-benzyl-1'-(thiophen-3-ylmethyl)spiro[1,2-benzothiazole-3,3'-pyrrolidine] 1,1-dioxide;2,2,2-trifluoroacetic acid
CID 155857115
2-(cyclopropylmethyl)-1'-[(5-methyl-1,2-oxazol-3-yl)methyl]spiro[1,2-benzothiazole-3,3'-pyrrolidine] 1,1-dioxide
CID 134073364
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
1'-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-methylspiro[1,2-benzothiazole-3,3'-pyrrolidine] 1,1-dioxide
CID 134076576
(3S)-1'-(2-methoxyethyl)-2-methylspiro[1,2-benzothiazole-3,3'-pyrrolidine] 1,1-dioxide
CID 97438588
[2-(cyclopropylmethyl)-1,1-dioxospiro[1,2-benzothiazole-3,3'-pyrrolidine]-1'-yl]-pyridin-4-ylmethanone
CID 134070007
3-methyl-1-(pyridin-4-ylmethyl)pyrrolidin-3-ol
CID 103729349
1-[(3R)-1,1-dioxo-2-(pyridin-3-ylmethyl)spiro[1,2-benzothiazole-3,3'-pyrrolidine]-1'-yl]-2-(2-methylphenoxy)ethanone
CID 97438719

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-1,1-dioxo-1'-(pyridin-4-ylmethyl)spiro[1,2-benzothiazole-3,3'-pyrrolidine]-2-yl]-N,N-dimethylethanamine?
The IUPAC name of 2-[(3R)-1,1-dioxo-1'-(pyridin-4-ylmethyl)spiro[1,2-benzothiazole-3,3'-pyrrolidine]-2-yl]-N,N-dimethylethanamine (CID 97438671) is 2-[(3R)-1,1-dioxo-1'-(pyridin-4-ylmethyl)spiro[1,2-benzothiazole-3,3'-pyrrolidine]-2-yl]-N,N-dimethylethanamine.
What is the SMILES notation for 2-[(3R)-1,1-dioxo-1'-(pyridin-4-ylmethyl)spiro[1,2-benzothiazole-3,3'-pyrrolidine]-2-yl]-N,N-dimethylethanamine?
The canonical SMILES for 2-[(3R)-1,1-dioxo-1'-(pyridin-4-ylmethyl)spiro[1,2-benzothiazole-3,3'-pyrrolidine]-2-yl]-N,N-dimethylethanamine is CN(C)CCN1[C@]2(CCN(Cc3ccncc3)C2)c2ccccc2S1(=O)=O.
What is the InChIKey of 2-[(3R)-1,1-dioxo-1'-(pyridin-4-ylmethyl)spiro[1,2-benzothiazole-3,3'-pyrrolidine]-2-yl]-N,N-dimethylethanamine?
The InChIKey is SJWVUBIKIGSMGN-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H26N4O2S/c1-22(2)13-14-24-20(18-5-3-4-6-19(18)27(24,25)26)9-12-23(16-20)15-17-7-10-21-11-8-17/h3-8,10-11H,9,12-16H2,1-2H3/t20-/m0/s1.
What are the key properties of 2-[(3R)-1,1-dioxo-1'-(pyridin-4-ylmethyl)spiro[1,2-benzothiazole-3,3'-pyrrolidine]-2-yl]-N,N-dimethylethanamine?
2-[(3R)-1,1-dioxo-1'-(pyridin-4-ylmethyl)spiro[1,2-benzothiazole-3,3'-pyrrolidine]-2-yl]-N,N-dimethylethanamine has a molecular weight of 386.52 g/mol, XLogP of 1.75, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-1,1-dioxo-1'-(pyridin-4-ylmethyl)spiro[1,2-benzothiazole-3,3'-pyrrolidine]-2-yl]-N,N-dimethylethanamine is sourced from PubChem (CID 97438671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).