1-[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-(4-methylphenyl)sulfanylethanone

C20H21N3OS — CID 51270033

IUPAC1-[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-(4-methylphenyl)sulfanylethanone
SMILESCc1ccc(SCC(=O)N2CCCC2c2nc3ccccc3[nH]2)cc1
InChIInChI=1S/C20H21N3OS/c1-14-8-10-15(11-9-14)25-13-19(24)23-12-4-7-18(23)20-21-16-5-2-3-6-17(16)22-20/h2-3,5-6,8-11,18H,4,7,12-13H2,1H3,(H,21,22)
InChIKeyZAFWFRDJBKZCAF-UHFFFAOYSA-N
MW351.48 g/mol
LogP4.33
Rot. Bonds4

About 1-[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-(4-methylphenyl)sulfanylethanone

1-[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-(4-methylphenyl)sulfanylethanone (PubChem CID 51270033) has the molecular formula C20H21N3OS and a molecular weight of 351.48 g/mol. Its IUPAC name is 1-[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-(4-methylphenyl)sulfanylethanone.

Molecular Properties

Compound Name1-[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-(4-methylphenyl)sulfanylethanone
PubChem CID51270033
Molecular FormulaC20H21N3OS
Molecular Weight351.48 g/mol
Exact Mass351.14
IUPAC Name1-[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-(4-methylphenyl)sulfanylethanone
SMILESCc1ccc(SCC(=O)N2CCCC2c2nc3ccccc3[nH]2)cc1
InChIInChI=1S/C20H21N3OS/c1-14-8-10-15(11-9-14)25-13-19(24)23-12-4-7-18(23)20-21-16-5-2-3-6-17(16)22-20/h2-3,5-6,8-11,18H,4,7,12-13H2,1H3,(H,21,22)
InChIKeyZAFWFRDJBKZCAF-UHFFFAOYSA-N
XLogP4.33
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.48
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]ethanone
CID 43841790
1-[(2R)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-pyrrolidin-1-ylethanone
CID 95807203
1-[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-(3-methylphenoxy)ethanone
CID 25389944
1-[(2R)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-4-phenylbutane-1,4-dione
CID 92512790
1-[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-(2-ethoxyphenoxy)ethanone
CID 25405008
1-[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-(2,4-dichlorophenyl)ethanone
CID 134061764
1-[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-(tetrazol-1-yl)ethanone
CID 110225725
1-[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-(tetrazol-1-yl)ethanone
CID 92576442
1-[(2R)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-(2,4-dimethoxyphenyl)ethanone
CID 40920690
1-[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-4-phenoxybutan-1-one
CID 51269977
3-[3-[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-3-oxopropyl]-1H-quinoxalin-2-one
CID 72929082
1-[(2R)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-[(1S)-cyclopent-2-en-1-yl]ethanone
CID 94485231

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-(4-methylphenyl)sulfanylethanone?
The IUPAC name of 1-[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-(4-methylphenyl)sulfanylethanone (CID 51270033) is 1-[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-(4-methylphenyl)sulfanylethanone.
What is the SMILES notation for 1-[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-(4-methylphenyl)sulfanylethanone?
The canonical SMILES for 1-[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-(4-methylphenyl)sulfanylethanone is Cc1ccc(SCC(=O)N2CCCC2c2nc3ccccc3[nH]2)cc1.
What is the InChIKey of 1-[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-(4-methylphenyl)sulfanylethanone?
The InChIKey is ZAFWFRDJBKZCAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3OS/c1-14-8-10-15(11-9-14)25-13-19(24)23-12-4-7-18(23)20-21-16-5-2-3-6-17(16)22-20/h2-3,5-6,8-11,18H,4,7,12-13H2,1H3,(H,21,22).
What are the key properties of 1-[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-(4-methylphenyl)sulfanylethanone?
1-[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-(4-methylphenyl)sulfanylethanone has a molecular weight of 351.48 g/mol, XLogP of 4.33, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-(4-methylphenyl)sulfanylethanone is sourced from PubChem (CID 51270033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).