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

C24H25N5O3S — CID 55942162

IUPAC[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-[(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidin-2-yl]methanone
SMILESO=C([C@@H]1CCCN1C1=NS(=O)(=O)c2ccccc21)N1CCCC(c2nc3ccccc3[nH]2)C1
InChIInChI=1S/C24H25N5O3S/c30-24(28-13-5-7-16(15-28)22-25-18-9-2-3-10-19(18)26-22)20-11-6-14-29(20)23-17-8-1-4-12-21(17)33(31,32)27-23/h1-4,8-10,12,16,20H,5-7,11,13-15H2,(H,25,26)/t16?,20-/m0/s1
InChIKeyTZVKWPCBYCPBIJ-FZCLLLDFSA-N
MW463.56 g/mol
LogP2.88
Rot. Bonds2

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

[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-[(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidin-2-yl]methanone (PubChem CID 55942162) has the molecular formula C24H25N5O3S and a molecular weight of 463.56 g/mol. Its IUPAC name is [3-(1H-benzimidazol-2-yl)piperidin-1-yl]-[(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidin-2-yl]methanone.

Molecular Properties

Compound Name[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-[(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidin-2-yl]methanone
PubChem CID55942162
Molecular FormulaC24H25N5O3S
Molecular Weight463.56 g/mol
Exact Mass463.17
IUPAC Name[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-[(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidin-2-yl]methanone
SMILESO=C([C@@H]1CCCN1C1=NS(=O)(=O)c2ccccc21)N1CCCC(c2nc3ccccc3[nH]2)C1
InChIInChI=1S/C24H25N5O3S/c30-24(28-13-5-7-16(15-28)22-25-18-9-2-3-10-19(18)26-22)20-11-6-14-29(20)23-17-8-1-4-12-21(17)33(31,32)27-23/h1-4,8-10,12,16,20H,5-7,11,13-15H2,(H,25,26)/t16?,20-/m0/s1
InChIKeyTZVKWPCBYCPBIJ-FZCLLLDFSA-N
XLogP2.88
TPSA98.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.56
LogP ≤ 52.88
H-Bond Donors ≤ 51
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
[(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
[(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
[1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidin-2-yl]-[3-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119396043
[1-[(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carbonyl]piperidin-4-yl]-phenylmethanone
CID 33363515
[1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidin-2-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 22108305
tert-butyl 4-[(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carbonyl]piperazine-1-carboxylate
CID 55942287
(4-amino-3,3-dimethylpiperidin-1-yl)-[1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidin-2-yl]methanone
CID 120818694
1-[(3R)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-2,2,2-trifluoroethanone
CID 94811323
4-[(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carbonyl]-N-(4-fluorophenyl)piperazine-1-carboxamide
CID 37443624
1-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]propan-1-one
CID 51327259
methyl 3-(1H-benzimidazol-2-yl)piperidine-1-carboxylate
CID 110404102

Frequently Asked Questions

What is the IUPAC name of [3-(1H-benzimidazol-2-yl)piperidin-1-yl]-[(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidin-2-yl]methanone?
The IUPAC name of [3-(1H-benzimidazol-2-yl)piperidin-1-yl]-[(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidin-2-yl]methanone (CID 55942162) is [3-(1H-benzimidazol-2-yl)piperidin-1-yl]-[(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidin-2-yl]methanone.
What is the SMILES notation for [3-(1H-benzimidazol-2-yl)piperidin-1-yl]-[(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidin-2-yl]methanone?
The canonical SMILES for [3-(1H-benzimidazol-2-yl)piperidin-1-yl]-[(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidin-2-yl]methanone is O=C([C@@H]1CCCN1C1=NS(=O)(=O)c2ccccc21)N1CCCC(c2nc3ccccc3[nH]2)C1.
What is the InChIKey of [3-(1H-benzimidazol-2-yl)piperidin-1-yl]-[(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidin-2-yl]methanone?
The InChIKey is TZVKWPCBYCPBIJ-FZCLLLDFSA-N. The full InChI is InChI=1S/C24H25N5O3S/c30-24(28-13-5-7-16(15-28)22-25-18-9-2-3-10-19(18)26-22)20-11-6-14-29(20)23-17-8-1-4-12-21(17)33(31,32)27-23/h1-4,8-10,12,16,20H,5-7,11,13-15H2,(H,25,26)/t16?,20-/m0/s1.
What are the key properties of [3-(1H-benzimidazol-2-yl)piperidin-1-yl]-[(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidin-2-yl]methanone?
[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-[(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidin-2-yl]methanone has a molecular weight of 463.56 g/mol, XLogP of 2.88, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1H-benzimidazol-2-yl)piperidin-1-yl]-[(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidin-2-yl]methanone is sourced from PubChem (CID 55942162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).