(4R)-1-(3-methylsulfanylphenyl)-4-[1-(2-phenylethyl)benzimidazol-2-yl]pyrrolidin-2-one

C26H25N3OS — CID 40812744

IUPAC(4R)-1-(3-methylsulfanylphenyl)-4-[1-(2-phenylethyl)benzimidazol-2-yl]pyrrolidin-2-one
SMILESCSc1cccc(N2C[C@H](c3nc4ccccc4n3CCc3ccccc3)CC2=O)c1
InChIInChI=1S/C26H25N3OS/c1-31-22-11-7-10-21(17-22)29-18-20(16-25(29)30)26-27-23-12-5-6-13-24(23)28(26)15-14-19-8-3-2-4-9-19/h2-13,17,20H,14-16,18H2,1H3/t20-/m1/s1
InChIKeyMXXHQUUHUXFGDX-HXUWFJFHSA-N
MW427.57 g/mol
LogP5.52
Rot. Bonds6

About (4R)-1-(3-methylsulfanylphenyl)-4-[1-(2-phenylethyl)benzimidazol-2-yl]pyrrolidin-2-one

(4R)-1-(3-methylsulfanylphenyl)-4-[1-(2-phenylethyl)benzimidazol-2-yl]pyrrolidin-2-one (PubChem CID 40812744) has the molecular formula C26H25N3OS and a molecular weight of 427.57 g/mol. Its IUPAC name is (4R)-1-(3-methylsulfanylphenyl)-4-[1-(2-phenylethyl)benzimidazol-2-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name(4R)-1-(3-methylsulfanylphenyl)-4-[1-(2-phenylethyl)benzimidazol-2-yl]pyrrolidin-2-one
PubChem CID40812744
Molecular FormulaC26H25N3OS
Molecular Weight427.57 g/mol
Exact Mass427.17
IUPAC Name(4R)-1-(3-methylsulfanylphenyl)-4-[1-(2-phenylethyl)benzimidazol-2-yl]pyrrolidin-2-one
SMILESCSc1cccc(N2C[C@H](c3nc4ccccc4n3CCc3ccccc3)CC2=O)c1
InChIInChI=1S/C26H25N3OS/c1-31-22-11-7-10-21(17-22)29-18-20(16-25(29)30)26-27-23-12-5-6-13-24(23)28(26)15-14-19-8-3-2-4-9-19/h2-13,17,20H,14-16,18H2,1H3/t20-/m1/s1
InChIKeyMXXHQUUHUXFGDX-HXUWFJFHSA-N
XLogP5.52
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.57
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4S)-1-(3-methylsulfanylphenyl)-4-(1-propylbenzimidazol-2-yl)pyrrolidin-2-one
CID 7080683
(4R)-4-[1-(3-methylbutyl)benzimidazol-2-yl]-1-(3-methylsulfanylphenyl)pyrrolidin-2-one
CID 7080692
(4R)-4-[1-[3-(dimethylamino)propyl]benzimidazol-2-yl]-1-(3-methylsulfanylphenyl)pyrrolidin-2-one
CID 40698878
(4R)-1-(3-methylsulfanylphenyl)-4-(1-prop-2-enylbenzimidazol-2-yl)pyrrolidin-2-one
CID 7080684
(4R)-1-(3,5-dimethylphenyl)-4-[1-(2-phenylethyl)benzimidazol-2-yl]pyrrolidin-2-one
CID 7080614
1-(3,4-dimethylphenyl)-4-[1-(2-phenylethyl)benzimidazol-2-yl]pyrrolidin-2-one
CID 4753812
(4S)-4-[1-[3-(4-methoxyphenoxy)propyl]benzimidazol-2-yl]-1-(3-methylsulfanylphenyl)pyrrolidin-2-one
CID 40852547
(4R)-4-[1-[2-(2-methylphenoxy)ethyl]benzimidazol-2-yl]-1-(3-methylsulfanylphenyl)pyrrolidin-2-one
CID 40814595
(4R)-1-(4-ethylphenyl)-4-[1-(2-phenylethyl)benzimidazol-2-yl]pyrrolidin-2-one
CID 7080385
1-(3-methoxyphenyl)-4-[1-(3-phenylpropyl)benzimidazol-2-yl]pyrrolidin-2-one
CID 17003932
(4S)-1-methyl-4-[1-(2-phenylethyl)benzimidazol-2-yl]pyrrolidin-2-one
CID 39115849
(4S)-4-(1-benzylbenzimidazol-2-yl)-1-(3-methylphenyl)pyrrolidin-2-one
CID 40504936

Frequently Asked Questions

What is the IUPAC name of (4R)-1-(3-methylsulfanylphenyl)-4-[1-(2-phenylethyl)benzimidazol-2-yl]pyrrolidin-2-one?
The IUPAC name of (4R)-1-(3-methylsulfanylphenyl)-4-[1-(2-phenylethyl)benzimidazol-2-yl]pyrrolidin-2-one (CID 40812744) is (4R)-1-(3-methylsulfanylphenyl)-4-[1-(2-phenylethyl)benzimidazol-2-yl]pyrrolidin-2-one.
What is the SMILES notation for (4R)-1-(3-methylsulfanylphenyl)-4-[1-(2-phenylethyl)benzimidazol-2-yl]pyrrolidin-2-one?
The canonical SMILES for (4R)-1-(3-methylsulfanylphenyl)-4-[1-(2-phenylethyl)benzimidazol-2-yl]pyrrolidin-2-one is CSc1cccc(N2C[C@H](c3nc4ccccc4n3CCc3ccccc3)CC2=O)c1.
What is the InChIKey of (4R)-1-(3-methylsulfanylphenyl)-4-[1-(2-phenylethyl)benzimidazol-2-yl]pyrrolidin-2-one?
The InChIKey is MXXHQUUHUXFGDX-HXUWFJFHSA-N. The full InChI is InChI=1S/C26H25N3OS/c1-31-22-11-7-10-21(17-22)29-18-20(16-25(29)30)26-27-23-12-5-6-13-24(23)28(26)15-14-19-8-3-2-4-9-19/h2-13,17,20H,14-16,18H2,1H3/t20-/m1/s1.
What are the key properties of (4R)-1-(3-methylsulfanylphenyl)-4-[1-(2-phenylethyl)benzimidazol-2-yl]pyrrolidin-2-one?
(4R)-1-(3-methylsulfanylphenyl)-4-[1-(2-phenylethyl)benzimidazol-2-yl]pyrrolidin-2-one has a molecular weight of 427.57 g/mol, XLogP of 5.52, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-1-(3-methylsulfanylphenyl)-4-[1-(2-phenylethyl)benzimidazol-2-yl]pyrrolidin-2-one is sourced from PubChem (CID 40812744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).