1-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-2-[2-(1,3-thiazol-4-yl)benzimidazol-1-yl]ethanone

C20H23N5O3S2 — CID 25339510

IUPAC1-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-2-[2-(1,3-thiazol-4-yl)benzimidazol-1-yl]ethanone
SMILESO=C(Cn1c(-c2cscn2)nc2ccccc21)N1CCN([C@H]2CCS(=O)(=O)C2)CC1
InChIInChI=1S/C20H23N5O3S2/c26-19(24-8-6-23(7-9-24)15-5-10-30(27,28)13-15)11-25-18-4-2-1-3-16(18)22-20(25)17-12-29-14-21-17/h1-4,12,14-15H,5-11,13H2/t15-/m0/s1
InChIKeyORLCDPTWBAMXNK-HNNXBMFYSA-N
MW445.57 g/mol
LogP1.49
Rot. Bonds4

About 1-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-2-[2-(1,3-thiazol-4-yl)benzimidazol-1-yl]ethanone

1-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-2-[2-(1,3-thiazol-4-yl)benzimidazol-1-yl]ethanone (PubChem CID 25339510) has the molecular formula C20H23N5O3S2 and a molecular weight of 445.57 g/mol. Its IUPAC name is 1-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-2-[2-(1,3-thiazol-4-yl)benzimidazol-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-2-[2-(1,3-thiazol-4-yl)benzimidazol-1-yl]ethanone
PubChem CID25339510
Molecular FormulaC20H23N5O3S2
Molecular Weight445.57 g/mol
Exact Mass445.12
IUPAC Name1-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-2-[2-(1,3-thiazol-4-yl)benzimidazol-1-yl]ethanone
SMILESO=C(Cn1c(-c2cscn2)nc2ccccc21)N1CCN([C@H]2CCS(=O)(=O)C2)CC1
InChIInChI=1S/C20H23N5O3S2/c26-19(24-8-6-23(7-9-24)15-5-10-30(27,28)13-15)11-25-18-4-2-1-3-16(18)22-20(25)17-12-29-14-21-17/h1-4,12,14-15H,5-11,13H2/t15-/m0/s1
InChIKeyORLCDPTWBAMXNK-HNNXBMFYSA-N
XLogP1.49
TPSA88.40 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.57
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

1-(3,4-dihydro-2H-quinolin-1-yl)-2-[2-(1,3-thiazol-4-yl)benzimidazol-1-yl]ethanone
CID 17436853
1-[(2R)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-2-[2-(1,3-thiazol-4-yl)benzimidazol-1-yl]ethanone
CID 41022826
1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-2-(2-methylphenoxy)ethanone
CID 85026674
1-[(4S)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-[2-(1,3-thiazol-4-yl)benzimidazol-1-yl]ethanone
CID 40808983
1-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[2-(1,3-thiazol-4-yl)benzimidazol-1-yl]ethanone
CID 17434138
N-[(1R,2R)-2-(hydroxymethyl)cyclohexyl]-2-[2-(1,3-thiazol-4-yl)benzimidazol-1-yl]acetamide
CID 99776473
N-[(2R,4aS,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-2-[2-(1,3-thiazol-4-yl)benzimidazol-1-yl]acetamide
CID 40718245
N-(4-fluorophenyl)-2-[2-(1,3-thiazol-4-yl)benzimidazol-1-yl]acetamide
CID 24513606
N-[(4-methylphenyl)methyl]-2-[2-(1,3-thiazol-4-yl)benzimidazol-1-yl]acetamide
CID 17489928
N-(2-phenylethyl)-2-[2-(1,3-thiazol-4-yl)benzimidazol-1-yl]acetamide
CID 17408127
[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-(2-phenylquinolin-4-yl)methanone
CID 31429653
[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-(2-phenylquinolin-4-yl)methanone
CID 31429655

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-2-[2-(1,3-thiazol-4-yl)benzimidazol-1-yl]ethanone?
The IUPAC name of 1-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-2-[2-(1,3-thiazol-4-yl)benzimidazol-1-yl]ethanone (CID 25339510) is 1-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-2-[2-(1,3-thiazol-4-yl)benzimidazol-1-yl]ethanone.
What is the SMILES notation for 1-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-2-[2-(1,3-thiazol-4-yl)benzimidazol-1-yl]ethanone?
The canonical SMILES for 1-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-2-[2-(1,3-thiazol-4-yl)benzimidazol-1-yl]ethanone is O=C(Cn1c(-c2cscn2)nc2ccccc21)N1CCN([C@H]2CCS(=O)(=O)C2)CC1.
What is the InChIKey of 1-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-2-[2-(1,3-thiazol-4-yl)benzimidazol-1-yl]ethanone?
The InChIKey is ORLCDPTWBAMXNK-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H23N5O3S2/c26-19(24-8-6-23(7-9-24)15-5-10-30(27,28)13-15)11-25-18-4-2-1-3-16(18)22-20(25)17-12-29-14-21-17/h1-4,12,14-15H,5-11,13H2/t15-/m0/s1.
What are the key properties of 1-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-2-[2-(1,3-thiazol-4-yl)benzimidazol-1-yl]ethanone?
1-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-2-[2-(1,3-thiazol-4-yl)benzimidazol-1-yl]ethanone has a molecular weight of 445.57 g/mol, XLogP of 1.49, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-2-[2-(1,3-thiazol-4-yl)benzimidazol-1-yl]ethanone is sourced from PubChem (CID 25339510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).