N-(2-benzyl-3H-benzimidazol-5-yl)-2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]acetamide

C21H24N4O3S — CID 92626778

IUPACN-(2-benzyl-3H-benzimidazol-5-yl)-2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]acetamide
SMILESCN(CC(=O)Nc1ccc2nc(Cc3ccccc3)[nH]c2c1)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C21H24N4O3S/c1-25(17-9-10-29(27,28)14-17)13-21(26)22-16-7-8-18-19(12-16)24-20(23-18)11-15-5-3-2-4-6-15/h2-8,12,17H,9-11,13-14H2,1H3,(H,22,26)(H,23,24)/t17-/m0/s1
InChIKeyBNDGMGVCXHWNDR-KRWDZBQOSA-N
MW412.52 g/mol
LogP2.21
Rot. Bonds6

About N-(2-benzyl-3H-benzimidazol-5-yl)-2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]acetamide

N-(2-benzyl-3H-benzimidazol-5-yl)-2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]acetamide (PubChem CID 92626778) has the molecular formula C21H24N4O3S and a molecular weight of 412.52 g/mol. Its IUPAC name is N-(2-benzyl-3H-benzimidazol-5-yl)-2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]acetamide.

Molecular Properties

Compound NameN-(2-benzyl-3H-benzimidazol-5-yl)-2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]acetamide
PubChem CID92626778
Molecular FormulaC21H24N4O3S
Molecular Weight412.52 g/mol
Exact Mass412.16
IUPAC NameN-(2-benzyl-3H-benzimidazol-5-yl)-2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]acetamide
SMILESCN(CC(=O)Nc1ccc2nc(Cc3ccccc3)[nH]c2c1)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C21H24N4O3S/c1-25(17-9-10-29(27,28)14-17)13-21(26)22-16-7-8-18-19(12-16)24-20(23-18)11-15-5-3-2-4-6-15/h2-8,12,17H,9-11,13-14H2,1H3,(H,22,26)(H,23,24)/t17-/m0/s1
InChIKeyBNDGMGVCXHWNDR-KRWDZBQOSA-N
XLogP2.21
TPSA95.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.52
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-benzyl-3H-benzimidazol-5-yl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]acetamide
CID 46977451
2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-N-quinolin-6-ylacetamide
CID 95279452
N-(3,5-dimethylphenyl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]acetamide
CID 42917926
N-(3,5-dimethylphenyl)-2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]acetamide
CID 29112590
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]acetamide
CID 18191472
N-(2,3-dihydro-1H-inden-5-yl)-2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]acetamide
CID 9115993
2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-(3-methoxyphenyl)acetamide
CID 51182938
N-(1-cyclohexylbenzimidazol-5-yl)-2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]acetamide
CID 92612361
2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-(1-ethyl-2-methylindol-5-yl)acetamide
CID 131921817
N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]acetamide
CID 8894925
N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]acetamide
CID 8894928
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]acetamide
CID 2404080

Frequently Asked Questions

What is the IUPAC name of N-(2-benzyl-3H-benzimidazol-5-yl)-2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]acetamide?
The IUPAC name of N-(2-benzyl-3H-benzimidazol-5-yl)-2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]acetamide (CID 92626778) is N-(2-benzyl-3H-benzimidazol-5-yl)-2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]acetamide.
What is the SMILES notation for N-(2-benzyl-3H-benzimidazol-5-yl)-2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]acetamide?
The canonical SMILES for N-(2-benzyl-3H-benzimidazol-5-yl)-2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]acetamide is CN(CC(=O)Nc1ccc2nc(Cc3ccccc3)[nH]c2c1)[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of N-(2-benzyl-3H-benzimidazol-5-yl)-2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]acetamide?
The InChIKey is BNDGMGVCXHWNDR-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H24N4O3S/c1-25(17-9-10-29(27,28)14-17)13-21(26)22-16-7-8-18-19(12-16)24-20(23-18)11-15-5-3-2-4-6-15/h2-8,12,17H,9-11,13-14H2,1H3,(H,22,26)(H,23,24)/t17-/m0/s1.
What are the key properties of N-(2-benzyl-3H-benzimidazol-5-yl)-2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]acetamide?
N-(2-benzyl-3H-benzimidazol-5-yl)-2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]acetamide has a molecular weight of 412.52 g/mol, XLogP of 2.21, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-benzyl-3H-benzimidazol-5-yl)-2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]acetamide is sourced from PubChem (CID 92626778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).