N-[3-(dimethylamino)propyl]-N-(1,1-dioxothiolan-3-yl)-2-(3-ethyl-2-oxobenzimidazol-1-yl)acetamide

C20H30N4O4S — CID 78837683

IUPACN-[3-(dimethylamino)propyl]-N-(1,1-dioxothiolan-3-yl)-2-(3-ethyl-2-oxobenzimidazol-1-yl)acetamide
SMILESCCn1c(=O)n(CC(=O)N(CCCN(C)C)C2CCS(=O)(=O)C2)c2ccccc21
InChIInChI=1S/C20H30N4O4S/c1-4-22-17-8-5-6-9-18(17)24(20(22)26)14-19(25)23(12-7-11-21(2)3)16-10-13-29(27,28)15-16/h5-6,8-9,16H,4,7,10-15H2,1-3H3
InChIKeyOPTCJSZGDGCKRK-UHFFFAOYSA-N
MW422.55 g/mol
LogP0.79
Rot. Bonds8

About N-[3-(dimethylamino)propyl]-N-(1,1-dioxothiolan-3-yl)-2-(3-ethyl-2-oxobenzimidazol-1-yl)acetamide

N-[3-(dimethylamino)propyl]-N-(1,1-dioxothiolan-3-yl)-2-(3-ethyl-2-oxobenzimidazol-1-yl)acetamide (PubChem CID 78837683) has the molecular formula C20H30N4O4S and a molecular weight of 422.55 g/mol. Its IUPAC name is N-[3-(dimethylamino)propyl]-N-(1,1-dioxothiolan-3-yl)-2-(3-ethyl-2-oxobenzimidazol-1-yl)acetamide.

Molecular Properties

Compound NameN-[3-(dimethylamino)propyl]-N-(1,1-dioxothiolan-3-yl)-2-(3-ethyl-2-oxobenzimidazol-1-yl)acetamide
PubChem CID78837683
Molecular FormulaC20H30N4O4S
Molecular Weight422.55 g/mol
Exact Mass422.20
IUPAC NameN-[3-(dimethylamino)propyl]-N-(1,1-dioxothiolan-3-yl)-2-(3-ethyl-2-oxobenzimidazol-1-yl)acetamide
SMILESCCn1c(=O)n(CC(=O)N(CCCN(C)C)C2CCS(=O)(=O)C2)c2ccccc21
InChIInChI=1S/C20H30N4O4S/c1-4-22-17-8-5-6-9-18(17)24(20(22)26)14-19(25)23(12-7-11-21(2)3)16-10-13-29(27,28)15-16/h5-6,8-9,16H,4,7,10-15H2,1-3H3
InChIKeyOPTCJSZGDGCKRK-UHFFFAOYSA-N
XLogP0.79
TPSA84.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.55
LogP ≤ 50.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-butyl-N-(1,1-dioxothiolan-3-yl)-3-(2-oxo-3-propylbenzimidazol-1-yl)propanamide
CID 55507951
N-[(3R)-1,1-dioxothiolan-3-yl]-3-(3-methyl-2-oxobenzimidazol-1-yl)-N-propylpropanamide
CID 99645243
N-cyclopentyl-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(3-methyl-2-oxobenzimidazol-1-yl)acetamide
CID 51727046
2-bromo-N-[3-(dimethylamino)propyl]-N-(1,1-dioxothiolan-3-yl)benzamide
CID 78824875
N-cyclohexyl-2-(3-ethyl-2-oxobenzimidazol-1-yl)-N-methylacetamide
CID 16577165
N-(1,1-dioxothiolan-3-yl)-N-methyl-2-(9-oxoacridin-10-yl)acetamide
CID 18152364
N-[3-(dimethylamino)propyl]-N-(1,1-dioxothiolan-3-yl)-1H-indole-2-carboxamide
CID 78840941
2-(benzotriazol-1-yl)-N-(1,1-dioxothiolan-3-yl)-N-propylacetamide
CID 51189272
N-[3-(dimethylamino)propyl]-N-(1,1-dioxothiolan-3-yl)-4-phenoxybenzamide
CID 78819601
N-butyl-N-(1,1-dioxothiolan-3-yl)-2-(4-oxoquinazolin-3-yl)acetamide
CID 84993885
N-[3-(dimethylamino)propyl]-N-(1,1-dioxothiolan-3-yl)-2-(4-pyrazol-1-ylphenyl)acetamide
CID 78884064
2-(3-ethyl-2-oxobenzimidazol-1-yl)-N-methyl-N-piperidin-4-ylacetamide;hydrochloride
CID 119442893

Frequently Asked Questions

What is the IUPAC name of N-[3-(dimethylamino)propyl]-N-(1,1-dioxothiolan-3-yl)-2-(3-ethyl-2-oxobenzimidazol-1-yl)acetamide?
The IUPAC name of N-[3-(dimethylamino)propyl]-N-(1,1-dioxothiolan-3-yl)-2-(3-ethyl-2-oxobenzimidazol-1-yl)acetamide (CID 78837683) is N-[3-(dimethylamino)propyl]-N-(1,1-dioxothiolan-3-yl)-2-(3-ethyl-2-oxobenzimidazol-1-yl)acetamide.
What is the SMILES notation for N-[3-(dimethylamino)propyl]-N-(1,1-dioxothiolan-3-yl)-2-(3-ethyl-2-oxobenzimidazol-1-yl)acetamide?
The canonical SMILES for N-[3-(dimethylamino)propyl]-N-(1,1-dioxothiolan-3-yl)-2-(3-ethyl-2-oxobenzimidazol-1-yl)acetamide is CCn1c(=O)n(CC(=O)N(CCCN(C)C)C2CCS(=O)(=O)C2)c2ccccc21.
What is the InChIKey of N-[3-(dimethylamino)propyl]-N-(1,1-dioxothiolan-3-yl)-2-(3-ethyl-2-oxobenzimidazol-1-yl)acetamide?
The InChIKey is OPTCJSZGDGCKRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4O4S/c1-4-22-17-8-5-6-9-18(17)24(20(22)26)14-19(25)23(12-7-11-21(2)3)16-10-13-29(27,28)15-16/h5-6,8-9,16H,4,7,10-15H2,1-3H3.
What are the key properties of N-[3-(dimethylamino)propyl]-N-(1,1-dioxothiolan-3-yl)-2-(3-ethyl-2-oxobenzimidazol-1-yl)acetamide?
N-[3-(dimethylamino)propyl]-N-(1,1-dioxothiolan-3-yl)-2-(3-ethyl-2-oxobenzimidazol-1-yl)acetamide has a molecular weight of 422.55 g/mol, XLogP of 0.79, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(dimethylamino)propyl]-N-(1,1-dioxothiolan-3-yl)-2-(3-ethyl-2-oxobenzimidazol-1-yl)acetamide is sourced from PubChem (CID 78837683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).