[(3S)-2-[(4-methoxyphenyl)methyl]-1,1-dioxospiro[1,2-benzothiazole-3,3'-pyrrolidine]-1'-yl]-morpholin-4-ylmethanone

C23H27N3O5S — CID 97438807

IUPAC[(3S)-2-[(4-methoxyphenyl)methyl]-1,1-dioxospiro[1,2-benzothiazole-3,3'-pyrrolidine]-1'-yl]-morpholin-4-ylmethanone
SMILESCOc1ccc(CN2[C@@]3(CCN(C(=O)N4CCOCC4)C3)c3ccccc3S2(=O)=O)cc1
InChIInChI=1S/C23H27N3O5S/c1-30-19-8-6-18(7-9-19)16-26-23(20-4-2-3-5-21(20)32(26,28)29)10-11-25(17-23)22(27)24-12-14-31-15-13-24/h2-9H,10-17H2,1H3/t23-/m1/s1
InChIKeyOPDSEWBYGOEHOD-HSZRJFAPSA-N
MW457.55 g/mol
LogP2.25
Rot. Bonds3

About [(3S)-2-[(4-methoxyphenyl)methyl]-1,1-dioxospiro[1,2-benzothiazole-3,3'-pyrrolidine]-1'-yl]-morpholin-4-ylmethanone

[(3S)-2-[(4-methoxyphenyl)methyl]-1,1-dioxospiro[1,2-benzothiazole-3,3'-pyrrolidine]-1'-yl]-morpholin-4-ylmethanone (PubChem CID 97438807) has the molecular formula C23H27N3O5S and a molecular weight of 457.55 g/mol. Its IUPAC name is [(3S)-2-[(4-methoxyphenyl)methyl]-1,1-dioxospiro[1,2-benzothiazole-3,3'-pyrrolidine]-1'-yl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[(3S)-2-[(4-methoxyphenyl)methyl]-1,1-dioxospiro[1,2-benzothiazole-3,3'-pyrrolidine]-1'-yl]-morpholin-4-ylmethanone
PubChem CID97438807
Molecular FormulaC23H27N3O5S
Molecular Weight457.55 g/mol
Exact Mass457.17
IUPAC Name[(3S)-2-[(4-methoxyphenyl)methyl]-1,1-dioxospiro[1,2-benzothiazole-3,3'-pyrrolidine]-1'-yl]-morpholin-4-ylmethanone
SMILESCOc1ccc(CN2[C@@]3(CCN(C(=O)N4CCOCC4)C3)c3ccccc3S2(=O)=O)cc1
InChIInChI=1S/C23H27N3O5S/c1-30-19-8-6-18(7-9-19)16-26-23(20-4-2-3-5-21(20)32(26,28)29)10-11-25(17-23)22(27)24-12-14-31-15-13-24/h2-9H,10-17H2,1H3/t23-/m1/s1
InChIKeyOPDSEWBYGOEHOD-HSZRJFAPSA-N
XLogP2.25
TPSA79.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.55
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(cyclopropylmethyl)-1,1-dioxospiro[1,2-benzothiazole-3,3'-pyrrolidine]-1'-yl]-morpholin-4-ylmethanone
CID 134076850
(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
N,N-dimethyl-2-(3-methylbutyl)-1,1-dioxospiro[1,2-benzothiazole-3,3'-pyrrolidine]-1'-carboxamide
CID 118739375
1-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-2-[4-(morpholine-4-carbonyl)piperazin-1-yl]ethanone
CID 55829978
1-[(3R)-1,1-dioxo-2-(pyridin-3-ylmethyl)spiro[1,2-benzothiazole-3,3'-pyrrolidine]-1'-yl]-2-(2-methylphenoxy)ethanone
CID 97438719
[(2'R,3R)-1-[(4-methoxyphenyl)methyl]spiro[2H-indole-3,4'-oxolane]-2'-yl]-morpholin-4-ylmethanone
CID 124521340
3-cyclopentyl-1-[2-(2-methoxyethyl)-1,1-dioxospiro[1,2-benzothiazole-3,3'-pyrrolidine]-1'-yl]propan-1-one
CID 131657465
[(5S)-9-[(3-methoxyphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-morpholin-4-ylmethanone
CID 97482761
N-[(4-methoxyphenyl)methyl]morpholine-4-carboxamide
CID 669628
[2-(cyclopropylmethyl)-1,1-dioxospiro[1,2-benzothiazole-3,3'-pyrrolidine]-1'-yl]-pyridin-3-ylmethanone
CID 131649120
2-[(3R)-1,1-dioxo-1'-(pyridin-4-ylmethyl)spiro[1,2-benzothiazole-3,3'-pyrrolidine]-2-yl]-N,N-dimethylethanamine
CID 97438671
[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-morpholin-4-ylmethanone
CID 72844129

Frequently Asked Questions

What is the IUPAC name of [(3S)-2-[(4-methoxyphenyl)methyl]-1,1-dioxospiro[1,2-benzothiazole-3,3'-pyrrolidine]-1'-yl]-morpholin-4-ylmethanone?
The IUPAC name of [(3S)-2-[(4-methoxyphenyl)methyl]-1,1-dioxospiro[1,2-benzothiazole-3,3'-pyrrolidine]-1'-yl]-morpholin-4-ylmethanone (CID 97438807) is [(3S)-2-[(4-methoxyphenyl)methyl]-1,1-dioxospiro[1,2-benzothiazole-3,3'-pyrrolidine]-1'-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [(3S)-2-[(4-methoxyphenyl)methyl]-1,1-dioxospiro[1,2-benzothiazole-3,3'-pyrrolidine]-1'-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [(3S)-2-[(4-methoxyphenyl)methyl]-1,1-dioxospiro[1,2-benzothiazole-3,3'-pyrrolidine]-1'-yl]-morpholin-4-ylmethanone is COc1ccc(CN2[C@@]3(CCN(C(=O)N4CCOCC4)C3)c3ccccc3S2(=O)=O)cc1.
What is the InChIKey of [(3S)-2-[(4-methoxyphenyl)methyl]-1,1-dioxospiro[1,2-benzothiazole-3,3'-pyrrolidine]-1'-yl]-morpholin-4-ylmethanone?
The InChIKey is OPDSEWBYGOEHOD-HSZRJFAPSA-N. The full InChI is InChI=1S/C23H27N3O5S/c1-30-19-8-6-18(7-9-19)16-26-23(20-4-2-3-5-21(20)32(26,28)29)10-11-25(17-23)22(27)24-12-14-31-15-13-24/h2-9H,10-17H2,1H3/t23-/m1/s1.
What are the key properties of [(3S)-2-[(4-methoxyphenyl)methyl]-1,1-dioxospiro[1,2-benzothiazole-3,3'-pyrrolidine]-1'-yl]-morpholin-4-ylmethanone?
[(3S)-2-[(4-methoxyphenyl)methyl]-1,1-dioxospiro[1,2-benzothiazole-3,3'-pyrrolidine]-1'-yl]-morpholin-4-ylmethanone has a molecular weight of 457.55 g/mol, XLogP of 2.25, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-2-[(4-methoxyphenyl)methyl]-1,1-dioxospiro[1,2-benzothiazole-3,3'-pyrrolidine]-1'-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 97438807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).