[1-[(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carbonyl]piperidin-4-yl]-phenylmethanone

C24H25N3O4S — CID 33363515

IUPAC[1-[(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carbonyl]piperidin-4-yl]-phenylmethanone
SMILESO=C(c1ccccc1)C1CCN(C(=O)[C@@H]2CCCN2C2=NS(=O)(=O)c3ccccc32)CC1
InChIInChI=1S/C24H25N3O4S/c28-22(17-7-2-1-3-8-17)18-12-15-26(16-13-18)24(29)20-10-6-14-27(20)23-19-9-4-5-11-21(19)32(30,31)25-23/h1-5,7-9,11,18,20H,6,10,12-16H2/t20-/m0/s1
InChIKeyHUFBAWVWXITPNG-FQEVSTJZSA-N
MW451.55 g/mol
LogP2.72
Rot. Bonds3

About [1-[(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carbonyl]piperidin-4-yl]-phenylmethanone

[1-[(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carbonyl]piperidin-4-yl]-phenylmethanone (PubChem CID 33363515) has the molecular formula C24H25N3O4S and a molecular weight of 451.55 g/mol. Its IUPAC name is [1-[(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carbonyl]piperidin-4-yl]-phenylmethanone.

Molecular Properties

Compound Name[1-[(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carbonyl]piperidin-4-yl]-phenylmethanone
PubChem CID33363515
Molecular FormulaC24H25N3O4S
Molecular Weight451.55 g/mol
Exact Mass451.16
IUPAC Name[1-[(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carbonyl]piperidin-4-yl]-phenylmethanone
SMILESO=C(c1ccccc1)C1CCN(C(=O)[C@@H]2CCCN2C2=NS(=O)(=O)c3ccccc32)CC1
InChIInChI=1S/C24H25N3O4S/c28-22(17-7-2-1-3-8-17)18-12-15-26(16-13-18)24(29)20-10-6-14-27(20)23-19-9-4-5-11-21(19)32(30,31)25-23/h1-5,7-9,11,18,20H,6,10,12-16H2/t20-/m0/s1
InChIKeyHUFBAWVWXITPNG-FQEVSTJZSA-N
XLogP2.72
TPSA87.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.55
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(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
[(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidin-2-yl]-(3-methylpiperidin-1-yl)methanone
CID 55937172
[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
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
(4-amino-3,3-dimethylpiperidin-1-yl)-[1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidin-2-yl]methanone
CID 120818694
tert-butyl 4-[(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carbonyl]piperazine-1-carboxylate
CID 55942287
[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-[(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidin-2-yl]methanone
CID 55938592
4-[(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carbonyl]-N-(4-fluorophenyl)piperazine-1-carboxamide
CID 37443624
[4-(3,4-dimethylphenoxy)piperidin-1-yl]-[(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidin-2-yl]methanone
CID 55940423
2-[4-[(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carbonyl]piperazin-1-yl]-N,N-diethylacetamide
CID 55935617

Frequently Asked Questions

What is the IUPAC name of [1-[(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carbonyl]piperidin-4-yl]-phenylmethanone?
The IUPAC name of [1-[(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carbonyl]piperidin-4-yl]-phenylmethanone (CID 33363515) is [1-[(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carbonyl]piperidin-4-yl]-phenylmethanone.
What is the SMILES notation for [1-[(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carbonyl]piperidin-4-yl]-phenylmethanone?
The canonical SMILES for [1-[(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carbonyl]piperidin-4-yl]-phenylmethanone is O=C(c1ccccc1)C1CCN(C(=O)[C@@H]2CCCN2C2=NS(=O)(=O)c3ccccc32)CC1.
What is the InChIKey of [1-[(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carbonyl]piperidin-4-yl]-phenylmethanone?
The InChIKey is HUFBAWVWXITPNG-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H25N3O4S/c28-22(17-7-2-1-3-8-17)18-12-15-26(16-13-18)24(29)20-10-6-14-27(20)23-19-9-4-5-11-21(19)32(30,31)25-23/h1-5,7-9,11,18,20H,6,10,12-16H2/t20-/m0/s1.
What are the key properties of [1-[(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carbonyl]piperidin-4-yl]-phenylmethanone?
[1-[(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carbonyl]piperidin-4-yl]-phenylmethanone has a molecular weight of 451.55 g/mol, XLogP of 2.72, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carbonyl]piperidin-4-yl]-phenylmethanone is sourced from PubChem (CID 33363515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).