2-(1H-benzimidazol-2-ylsulfanyl)-N-(2-pyrrolidin-1-ium-1-ylethyl)acetamide

C15H21N4OS+ — CID 4520418

IUPAC2-(1H-benzimidazol-2-ylsulfanyl)-N-(2-pyrrolidin-1-ium-1-ylethyl)acetamide
SMILESO=C(CSc1nc2ccccc2[nH]1)NCC[NH+]1CCCC1
InChIInChI=1S/C15H20N4OS/c20-14(16-7-10-19-8-3-4-9-19)11-21-15-17-12-5-1-2-6-13(12)18-15/h1-2,5-6H,3-4,7-11H2,(H,16,20)(H,17,18)/p+1
InChIKeyNMXQCWCZJWXLKL-UHFFFAOYSA-O
MW305.43 g/mol
LogP0.45
Rot. Bonds6

About 2-(1H-benzimidazol-2-ylsulfanyl)-N-(2-pyrrolidin-1-ium-1-ylethyl)acetamide

2-(1H-benzimidazol-2-ylsulfanyl)-N-(2-pyrrolidin-1-ium-1-ylethyl)acetamide (PubChem CID 4520418) has the molecular formula C15H21N4OS+ and a molecular weight of 305.43 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-ylsulfanyl)-N-(2-pyrrolidin-1-ium-1-ylethyl)acetamide.

Molecular Properties

Compound Name2-(1H-benzimidazol-2-ylsulfanyl)-N-(2-pyrrolidin-1-ium-1-ylethyl)acetamide
PubChem CID4520418
Molecular FormulaC15H21N4OS+
Molecular Weight305.43 g/mol
Exact Mass305.14
IUPAC Name2-(1H-benzimidazol-2-ylsulfanyl)-N-(2-pyrrolidin-1-ium-1-ylethyl)acetamide
SMILESO=C(CSc1nc2ccccc2[nH]1)NCC[NH+]1CCCC1
InChIInChI=1S/C15H20N4OS/c20-14(16-7-10-19-8-3-4-9-19)11-21-15-17-12-5-1-2-6-13(12)18-15/h1-2,5-6H,3-4,7-11H2,(H,16,20)(H,17,18)/p+1
InChIKeyNMXQCWCZJWXLKL-UHFFFAOYSA-O
XLogP0.45
TPSA62.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.43
LogP ≤ 50.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-(1H-benzimidazol-2-ylmethyl)-2-(1H-benzimidazol-2-ylsulfanyl)acetamide
CID 21008859
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N-(1-adamantylmethyl)-2-(1H-benzimidazol-2-ylsulfanyl)acetamide
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2-(1H-benzimidazol-2-ylsulfanyl)-N-(cyclohexylideneamino)acetamide
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2-(1H-benzimidazol-2-ylsulfanyl)-1-cyclohexylethanone
CID 113341185
2-(1H-benzimidazol-2-ylsulfanyl)-N'-[1-(4-fluorophenyl)ethenyl]acetohydrazide
CID 5187301
N'-[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]pyridine-4-carbohydrazide
CID 4690916
2-(1H-benzimidazol-2-ylsulfanyl)-N-(4-tert-butylphenyl)acetamide
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2-(1H-benzimidazol-2-ylsulfanyl)-1-(2-fluorophenyl)ethanone
CID 2436081
2-(1H-benzimidazol-2-ylsulfanyl)-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 4809633
2-(1H-benzimidazol-2-ylsulfanyl)-N-[4-(2-phenylethenyl)phenyl]acetamide
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Frequently Asked Questions

What is the IUPAC name of 2-(1H-benzimidazol-2-ylsulfanyl)-N-(2-pyrrolidin-1-ium-1-ylethyl)acetamide?
The IUPAC name of 2-(1H-benzimidazol-2-ylsulfanyl)-N-(2-pyrrolidin-1-ium-1-ylethyl)acetamide (CID 4520418) is 2-(1H-benzimidazol-2-ylsulfanyl)-N-(2-pyrrolidin-1-ium-1-ylethyl)acetamide.
What is the SMILES notation for 2-(1H-benzimidazol-2-ylsulfanyl)-N-(2-pyrrolidin-1-ium-1-ylethyl)acetamide?
The canonical SMILES for 2-(1H-benzimidazol-2-ylsulfanyl)-N-(2-pyrrolidin-1-ium-1-ylethyl)acetamide is O=C(CSc1nc2ccccc2[nH]1)NCC[NH+]1CCCC1.
What is the InChIKey of 2-(1H-benzimidazol-2-ylsulfanyl)-N-(2-pyrrolidin-1-ium-1-ylethyl)acetamide?
The InChIKey is NMXQCWCZJWXLKL-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H20N4OS/c20-14(16-7-10-19-8-3-4-9-19)11-21-15-17-12-5-1-2-6-13(12)18-15/h1-2,5-6H,3-4,7-11H2,(H,16,20)(H,17,18)/p+1.
What are the key properties of 2-(1H-benzimidazol-2-ylsulfanyl)-N-(2-pyrrolidin-1-ium-1-ylethyl)acetamide?
2-(1H-benzimidazol-2-ylsulfanyl)-N-(2-pyrrolidin-1-ium-1-ylethyl)acetamide has a molecular weight of 305.43 g/mol, XLogP of 0.45, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-benzimidazol-2-ylsulfanyl)-N-(2-pyrrolidin-1-ium-1-ylethyl)acetamide is sourced from PubChem (CID 4520418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).