[4-(3,4-dimethylphenoxy)piperidin-1-yl]-[(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidin-2-yl]methanone

C25H29N3O4S — CID 55940423

IUPAC[4-(3,4-dimethylphenoxy)piperidin-1-yl]-[(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidin-2-yl]methanone
SMILESCc1ccc(OC2CCN(C(=O)[C@@H]3CCCN3C3=NS(=O)(=O)c4ccccc43)CC2)cc1C
InChIInChI=1S/C25H29N3O4S/c1-17-9-10-20(16-18(17)2)32-19-11-14-27(15-12-19)25(29)22-7-5-13-28(22)24-21-6-3-4-8-23(21)33(30,31)26-24/h3-4,6,8-10,16,19,22H,5,7,11-15H2,1-2H3/t22-/m0/s1
InChIKeyZJCSYQJGCFACOS-QFIPXVFZSA-N
MW467.59 g/mol
LogP3.29
Rot. Bonds3

About [4-(3,4-dimethylphenoxy)piperidin-1-yl]-[(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidin-2-yl]methanone

[4-(3,4-dimethylphenoxy)piperidin-1-yl]-[(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidin-2-yl]methanone (PubChem CID 55940423) has the molecular formula C25H29N3O4S and a molecular weight of 467.59 g/mol. Its IUPAC name is [4-(3,4-dimethylphenoxy)piperidin-1-yl]-[(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidin-2-yl]methanone.

Molecular Properties

Compound Name[4-(3,4-dimethylphenoxy)piperidin-1-yl]-[(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidin-2-yl]methanone
PubChem CID55940423
Molecular FormulaC25H29N3O4S
Molecular Weight467.59 g/mol
Exact Mass467.19
IUPAC Name[4-(3,4-dimethylphenoxy)piperidin-1-yl]-[(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidin-2-yl]methanone
SMILESCc1ccc(OC2CCN(C(=O)[C@@H]3CCCN3C3=NS(=O)(=O)c4ccccc43)CC2)cc1C
InChIInChI=1S/C25H29N3O4S/c1-17-9-10-20(16-18(17)2)32-19-11-14-27(15-12-19)25(29)22-7-5-13-28(22)24-21-6-3-4-8-23(21)33(30,31)26-24/h3-4,6,8-10,16,19,22H,5,7,11-15H2,1-2H3/t22-/m0/s1
InChIKeyZJCSYQJGCFACOS-QFIPXVFZSA-N
XLogP3.29
TPSA79.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.59
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidin-2-yl]-(3-methylpiperidin-1-yl)methanone
CID 55937172
tert-butyl 4-[(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carbonyl]piperazine-1-carboxylate
CID 55942287
1-[(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carbonyl]-N-(5-methyl-1,2-oxazol-3-yl)piperidine-4-carboxamide
CID 39702520
[1-[(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carbonyl]piperidin-4-yl]-phenylmethanone
CID 33363515
[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidin-2-yl]methanone
CID 11937866
[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[(2R)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidin-2-yl]methanone
CID 9225624
(4-amino-3,3-dimethylpiperidin-1-yl)-[1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidin-2-yl]methanone
CID 120818694
[1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidin-2-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 22108305
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidin-2-yl]methanone
CID 120657477
2-[4-[(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carbonyl]piperazin-1-yl]-N,N-diethylacetamide
CID 55935617
4-[(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carbonyl]-N-(4-fluorophenyl)piperazine-1-carboxamide
CID 37443624
(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-(4-methylphenyl)pyrrolidine-2-carboxamide
CID 9042078

Frequently Asked Questions

What is the IUPAC name of [4-(3,4-dimethylphenoxy)piperidin-1-yl]-[(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidin-2-yl]methanone?
The IUPAC name of [4-(3,4-dimethylphenoxy)piperidin-1-yl]-[(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidin-2-yl]methanone (CID 55940423) is [4-(3,4-dimethylphenoxy)piperidin-1-yl]-[(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidin-2-yl]methanone.
What is the SMILES notation for [4-(3,4-dimethylphenoxy)piperidin-1-yl]-[(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidin-2-yl]methanone?
The canonical SMILES for [4-(3,4-dimethylphenoxy)piperidin-1-yl]-[(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidin-2-yl]methanone is Cc1ccc(OC2CCN(C(=O)[C@@H]3CCCN3C3=NS(=O)(=O)c4ccccc43)CC2)cc1C.
What is the InChIKey of [4-(3,4-dimethylphenoxy)piperidin-1-yl]-[(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidin-2-yl]methanone?
The InChIKey is ZJCSYQJGCFACOS-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H29N3O4S/c1-17-9-10-20(16-18(17)2)32-19-11-14-27(15-12-19)25(29)22-7-5-13-28(22)24-21-6-3-4-8-23(21)33(30,31)26-24/h3-4,6,8-10,16,19,22H,5,7,11-15H2,1-2H3/t22-/m0/s1.
What are the key properties of [4-(3,4-dimethylphenoxy)piperidin-1-yl]-[(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidin-2-yl]methanone?
[4-(3,4-dimethylphenoxy)piperidin-1-yl]-[(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidin-2-yl]methanone has a molecular weight of 467.59 g/mol, XLogP of 3.29, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3,4-dimethylphenoxy)piperidin-1-yl]-[(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidin-2-yl]methanone is sourced from PubChem (CID 55940423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).