2-(3H-benzimidazol-5-yl)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide

C14H17N3O3S — CID 110772403

IUPAC2-(3H-benzimidazol-5-yl)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
SMILESCN(C(=O)Cc1ccc2nc[nH]c2c1)C1CCS(=O)(=O)C1
InChIInChI=1S/C14H17N3O3S/c1-17(11-4-5-21(19,20)8-11)14(18)7-10-2-3-12-13(6-10)16-9-15-12/h2-3,6,9,11H,4-5,7-8H2,1H3,(H,15,16)
InChIKeyGPMLQTWQDPNTEG-UHFFFAOYSA-N
MW307.38 g/mol
LogP0.75
Rot. Bonds3

About 2-(3H-benzimidazol-5-yl)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide

2-(3H-benzimidazol-5-yl)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide (PubChem CID 110772403) has the molecular formula C14H17N3O3S and a molecular weight of 307.38 g/mol. Its IUPAC name is 2-(3H-benzimidazol-5-yl)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide.

Molecular Properties

Compound Name2-(3H-benzimidazol-5-yl)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
PubChem CID110772403
Molecular FormulaC14H17N3O3S
Molecular Weight307.38 g/mol
Exact Mass307.10
IUPAC Name2-(3H-benzimidazol-5-yl)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
SMILESCN(C(=O)Cc1ccc2nc[nH]c2c1)C1CCS(=O)(=O)C1
InChIInChI=1S/C14H17N3O3S/c1-17(11-4-5-21(19,20)8-11)14(18)7-10-2-3-12-13(6-10)16-9-15-12/h2-3,6,9,11H,4-5,7-8H2,1H3,(H,15,16)
InChIKeyGPMLQTWQDPNTEG-UHFFFAOYSA-N
XLogP0.75
TPSA83.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.38
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-bromophenyl)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
CID 51238248
2-(4-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
CID 51238233
2-(3-bromophenyl)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
CID 113098206
2-[4-[acetyl(methyl)amino]phenyl]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
CID 110674873
2-(4-acetamidophenyl)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
CID 17480753
N-(1,1-dioxothiolan-3-yl)-2-(1H-imidazol-5-yl)-N-methylacetamide
CID 110684094
N-(1,1-dioxothiolan-3-yl)-N-methyl-2-(1H-pyrrol-2-yl)acetamide
CID 110690829
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(2-oxo-1,3-dihydrobenzimidazol-5-yl)acetamide
CID 110772120
N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-ethylphenoxy)-N-methylacetamide
CID 2317878
N-(1,1-dioxothiolan-3-yl)-2-[(4-fluorophenyl)methylamino]-N-methylacetamide
CID 108997717
N,N'-bis(1,1-dioxothiolan-3-yl)-N,N'-dimethylpropanediamide
CID 108949171
N-(1,1-dioxothiolan-3-yl)-N-methyl-2-(1-phenylpyrazol-4-yl)acetamide
CID 18152365

Frequently Asked Questions

What is the IUPAC name of 2-(3H-benzimidazol-5-yl)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide?
The IUPAC name of 2-(3H-benzimidazol-5-yl)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide (CID 110772403) is 2-(3H-benzimidazol-5-yl)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide.
What is the SMILES notation for 2-(3H-benzimidazol-5-yl)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide?
The canonical SMILES for 2-(3H-benzimidazol-5-yl)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide is CN(C(=O)Cc1ccc2nc[nH]c2c1)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-(3H-benzimidazol-5-yl)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide?
The InChIKey is GPMLQTWQDPNTEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3S/c1-17(11-4-5-21(19,20)8-11)14(18)7-10-2-3-12-13(6-10)16-9-15-12/h2-3,6,9,11H,4-5,7-8H2,1H3,(H,15,16).
What are the key properties of 2-(3H-benzimidazol-5-yl)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide?
2-(3H-benzimidazol-5-yl)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide has a molecular weight of 307.38 g/mol, XLogP of 0.75, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3H-benzimidazol-5-yl)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide is sourced from PubChem (CID 110772403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).