2-(1H-benzimidazol-2-ylsulfanyl)-N-(3-ethylpent-1-yn-3-yl)acetamide

C16H19N3OS — CID 18201005

IUPAC2-(1H-benzimidazol-2-ylsulfanyl)-N-(3-ethylpent-1-yn-3-yl)acetamide
SMILESC#CC(CC)(CC)NC(=O)CSc1nc2ccccc2[nH]1
InChIInChI=1S/C16H19N3OS/c1-4-16(5-2,6-3)19-14(20)11-21-15-17-12-9-7-8-10-13(12)18-15/h1,7-10H,5-6,11H2,2-3H3,(H,17,18)(H,19,20)
InChIKeyYAKGQNVKKGJAIH-UHFFFAOYSA-N
MW301.41 g/mol
LogP2.96
Rot. Bonds6

About 2-(1H-benzimidazol-2-ylsulfanyl)-N-(3-ethylpent-1-yn-3-yl)acetamide

2-(1H-benzimidazol-2-ylsulfanyl)-N-(3-ethylpent-1-yn-3-yl)acetamide (PubChem CID 18201005) has the molecular formula C16H19N3OS and a molecular weight of 301.41 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-ylsulfanyl)-N-(3-ethylpent-1-yn-3-yl)acetamide.

Molecular Properties

Compound Name2-(1H-benzimidazol-2-ylsulfanyl)-N-(3-ethylpent-1-yn-3-yl)acetamide
PubChem CID18201005
Molecular FormulaC16H19N3OS
Molecular Weight301.41 g/mol
Exact Mass301.12
IUPAC Name2-(1H-benzimidazol-2-ylsulfanyl)-N-(3-ethylpent-1-yn-3-yl)acetamide
SMILESC#CC(CC)(CC)NC(=O)CSc1nc2ccccc2[nH]1
InChIInChI=1S/C16H19N3OS/c1-4-16(5-2,6-3)19-14(20)11-21-15-17-12-9-7-8-10-13(12)18-15/h1,7-10H,5-6,11H2,2-3H3,(H,17,18)(H,19,20)
InChIKeyYAKGQNVKKGJAIH-UHFFFAOYSA-N
XLogP2.96
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.41
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-(1H-benzimidazol-2-ylsulfanyl)-N-[(2S)-2-cyano-3-methylbutan-2-yl]acetamide
CID 2650911
2-(1H-benzimidazol-2-ylsulfanyl)-N-(4-tert-butylphenyl)acetamide
CID 2387242
N-(1H-benzimidazol-2-ylmethyl)-2-(1H-benzimidazol-2-ylsulfanyl)acetamide
CID 21008859
N-tert-butyl-2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]acetamide
CID 2096673
2-(1H-benzimidazol-2-ylsulfanyl)-N-[[(2S)-butan-2-yl]carbamoyl]acetamide
CID 7756214
2-(1H-benzimidazol-2-ylsulfanyl)-N-(4-methylphenyl)sulfonylacetamide
CID 39758056
2-(1H-benzimidazol-2-ylsulfanyl)-N-(4-ethoxyphenyl)acetamide
CID 742340
2-(1H-benzimidazol-2-ylsulfanyl)-N-[(1R)-1-(2-chlorophenyl)ethyl]acetamide
CID 7756256
2-(1H-benzimidazol-2-ylsulfanyl)-N-(2-bromo-4,5-dimethylphenyl)acetamide
CID 1019067
2-(1H-benzimidazol-2-ylsulfanyl)-N-(2-hydroxy-5-methylphenyl)acetamide
CID 6459655
2-(1H-benzimidazol-2-ylsulfanyl)-N'-(4-tert-butylphenyl)sulfonylacetohydrazide
CID 8505426
2-(1H-benzimidazol-2-ylsulfanyl)-N-[(Z)-1-phenylethylideneamino]acetamide
CID 5391782

Frequently Asked Questions

What is the IUPAC name of 2-(1H-benzimidazol-2-ylsulfanyl)-N-(3-ethylpent-1-yn-3-yl)acetamide?
The IUPAC name of 2-(1H-benzimidazol-2-ylsulfanyl)-N-(3-ethylpent-1-yn-3-yl)acetamide (CID 18201005) is 2-(1H-benzimidazol-2-ylsulfanyl)-N-(3-ethylpent-1-yn-3-yl)acetamide.
What is the SMILES notation for 2-(1H-benzimidazol-2-ylsulfanyl)-N-(3-ethylpent-1-yn-3-yl)acetamide?
The canonical SMILES for 2-(1H-benzimidazol-2-ylsulfanyl)-N-(3-ethylpent-1-yn-3-yl)acetamide is C#CC(CC)(CC)NC(=O)CSc1nc2ccccc2[nH]1.
What is the InChIKey of 2-(1H-benzimidazol-2-ylsulfanyl)-N-(3-ethylpent-1-yn-3-yl)acetamide?
The InChIKey is YAKGQNVKKGJAIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3OS/c1-4-16(5-2,6-3)19-14(20)11-21-15-17-12-9-7-8-10-13(12)18-15/h1,7-10H,5-6,11H2,2-3H3,(H,17,18)(H,19,20).
What are the key properties of 2-(1H-benzimidazol-2-ylsulfanyl)-N-(3-ethylpent-1-yn-3-yl)acetamide?
2-(1H-benzimidazol-2-ylsulfanyl)-N-(3-ethylpent-1-yn-3-yl)acetamide has a molecular weight of 301.41 g/mol, XLogP of 2.96, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-benzimidazol-2-ylsulfanyl)-N-(3-ethylpent-1-yn-3-yl)acetamide is sourced from PubChem (CID 18201005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).