N-(tert-butylcarbamoyl)-2-(4-cyano-3-ethylpyrido[1,2-a]benzimidazol-1-yl)sulfanylacetamide

C21H23N5O2S — CID 7250616

IUPACN-(tert-butylcarbamoyl)-2-(4-cyano-3-ethylpyrido[1,2-a]benzimidazol-1-yl)sulfanylacetamide
SMILESCCc1cc(SCC(=O)NC(=O)NC(C)(C)C)n2c(nc3ccccc32)c1C#N
InChIInChI=1S/C21H23N5O2S/c1-5-13-10-18(29-12-17(27)24-20(28)25-21(2,3)4)26-16-9-7-6-8-15(16)23-19(26)14(13)11-22/h6-10H,5,12H2,1-4H3,(H2,24,25,27,28)
InChIKeyQQIUQBXGQPTOLP-UHFFFAOYSA-N
MW409.52 g/mol
LogP3.64
Rot. Bonds4

About N-(tert-butylcarbamoyl)-2-(4-cyano-3-ethylpyrido[1,2-a]benzimidazol-1-yl)sulfanylacetamide

N-(tert-butylcarbamoyl)-2-(4-cyano-3-ethylpyrido[1,2-a]benzimidazol-1-yl)sulfanylacetamide (PubChem CID 7250616) has the molecular formula C21H23N5O2S and a molecular weight of 409.52 g/mol. Its IUPAC name is N-(tert-butylcarbamoyl)-2-(4-cyano-3-ethylpyrido[1,2-a]benzimidazol-1-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-(tert-butylcarbamoyl)-2-(4-cyano-3-ethylpyrido[1,2-a]benzimidazol-1-yl)sulfanylacetamide
PubChem CID7250616
Molecular FormulaC21H23N5O2S
Molecular Weight409.52 g/mol
Exact Mass409.16
IUPAC NameN-(tert-butylcarbamoyl)-2-(4-cyano-3-ethylpyrido[1,2-a]benzimidazol-1-yl)sulfanylacetamide
SMILESCCc1cc(SCC(=O)NC(=O)NC(C)(C)C)n2c(nc3ccccc32)c1C#N
InChIInChI=1S/C21H23N5O2S/c1-5-13-10-18(29-12-17(27)24-20(28)25-21(2,3)4)26-16-9-7-6-8-15(16)23-19(26)14(13)11-22/h6-10H,5,12H2,1-4H3,(H2,24,25,27,28)
InChIKeyQQIUQBXGQPTOLP-UHFFFAOYSA-N
XLogP3.64
TPSA99.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.52
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-(3,3-dimethyl-2-oxobutyl)sulfanyl-3-ethylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 7250691
2-(4-cyano-3-ethylpyrido[1,2-a]benzimidazol-1-yl)sulfanyl-N-(2-methylphenyl)acetamide
CID 7250701
2-(4-cyano-3-ethylpyrido[1,2-a]benzimidazol-1-yl)sulfanyl-N-(2-methoxyethyl)acetamide
CID 7043764
propan-2-yl 2-(4-cyano-3-ethylpyrido[1,2-a]benzimidazol-1-yl)sulfanylacetate
CID 7250634
1-[2-(2-chlorophenyl)-2-oxoethyl]sulfanyl-3-ethylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 7250626
2-(4-cyano-3-propylpyrido[1,2-a]benzimidazol-1-yl)sulfanylacetate
CID 6984555
3-[(4-cyano-3-ethylpyrido[1,2-a]benzimidazol-1-yl)sulfanylmethyl]benzoic acid
CID 25372136
3-ethyl-1-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 7250649
2-(4-cyano-3-propylpyrido[1,2-a]benzimidazol-1-yl)sulfanyl-N-(3-methylphenyl)acetamide
CID 3905610
ethyl (2S)-2-(4-cyano-3-ethylpyrido[1,2-a]benzimidazol-1-yl)sulfanyl-2-phenylacetate
CID 7250668
(2S)-2-(4-cyano-3-ethylpyrido[1,2-a]benzimidazol-1-yl)sulfanyl-N-phenylpropanamide
CID 7250660
3-ethyl-1-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 7250630

Frequently Asked Questions

What is the IUPAC name of N-(tert-butylcarbamoyl)-2-(4-cyano-3-ethylpyrido[1,2-a]benzimidazol-1-yl)sulfanylacetamide?
The IUPAC name of N-(tert-butylcarbamoyl)-2-(4-cyano-3-ethylpyrido[1,2-a]benzimidazol-1-yl)sulfanylacetamide (CID 7250616) is N-(tert-butylcarbamoyl)-2-(4-cyano-3-ethylpyrido[1,2-a]benzimidazol-1-yl)sulfanylacetamide.
What is the SMILES notation for N-(tert-butylcarbamoyl)-2-(4-cyano-3-ethylpyrido[1,2-a]benzimidazol-1-yl)sulfanylacetamide?
The canonical SMILES for N-(tert-butylcarbamoyl)-2-(4-cyano-3-ethylpyrido[1,2-a]benzimidazol-1-yl)sulfanylacetamide is CCc1cc(SCC(=O)NC(=O)NC(C)(C)C)n2c(nc3ccccc32)c1C#N.
What is the InChIKey of N-(tert-butylcarbamoyl)-2-(4-cyano-3-ethylpyrido[1,2-a]benzimidazol-1-yl)sulfanylacetamide?
The InChIKey is QQIUQBXGQPTOLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O2S/c1-5-13-10-18(29-12-17(27)24-20(28)25-21(2,3)4)26-16-9-7-6-8-15(16)23-19(26)14(13)11-22/h6-10H,5,12H2,1-4H3,(H2,24,25,27,28).
What are the key properties of N-(tert-butylcarbamoyl)-2-(4-cyano-3-ethylpyrido[1,2-a]benzimidazol-1-yl)sulfanylacetamide?
N-(tert-butylcarbamoyl)-2-(4-cyano-3-ethylpyrido[1,2-a]benzimidazol-1-yl)sulfanylacetamide has a molecular weight of 409.52 g/mol, XLogP of 3.64, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(tert-butylcarbamoyl)-2-(4-cyano-3-ethylpyrido[1,2-a]benzimidazol-1-yl)sulfanylacetamide is sourced from PubChem (CID 7250616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).