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

C23H28N4OS — CID 40698878

IUPAC(4R)-4-[1-[3-(dimethylamino)propyl]benzimidazol-2-yl]-1-(3-methylsulfanylphenyl)pyrrolidin-2-one
SMILESCSc1cccc(N2C[C@H](c3nc4ccccc4n3CCCN(C)C)CC2=O)c1
InChIInChI=1S/C23H28N4OS/c1-25(2)12-7-13-26-21-11-5-4-10-20(21)24-23(26)17-14-22(28)27(16-17)18-8-6-9-19(15-18)29-3/h4-6,8-11,15,17H,7,12-14,16H2,1-3H3/t17-/m1/s1
InChIKeyWFYURZPOMWWIKW-QGZVFWFLSA-N
MW408.57 g/mol
LogP4.23
Rot. Bonds7

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

(4R)-4-[1-[3-(dimethylamino)propyl]benzimidazol-2-yl]-1-(3-methylsulfanylphenyl)pyrrolidin-2-one (PubChem CID 40698878) has the molecular formula C23H28N4OS and a molecular weight of 408.57 g/mol. Its IUPAC name is (4R)-4-[1-[3-(dimethylamino)propyl]benzimidazol-2-yl]-1-(3-methylsulfanylphenyl)pyrrolidin-2-one.

Molecular Properties

Compound Name(4R)-4-[1-[3-(dimethylamino)propyl]benzimidazol-2-yl]-1-(3-methylsulfanylphenyl)pyrrolidin-2-one
PubChem CID40698878
Molecular FormulaC23H28N4OS
Molecular Weight408.57 g/mol
Exact Mass408.20
IUPAC Name(4R)-4-[1-[3-(dimethylamino)propyl]benzimidazol-2-yl]-1-(3-methylsulfanylphenyl)pyrrolidin-2-one
SMILESCSc1cccc(N2C[C@H](c3nc4ccccc4n3CCCN(C)C)CC2=O)c1
InChIInChI=1S/C23H28N4OS/c1-25(2)12-7-13-26-21-11-5-4-10-20(21)24-23(26)17-14-22(28)27(16-17)18-8-6-9-19(15-18)29-3/h4-6,8-11,15,17H,7,12-14,16H2,1-3H3/t17-/m1/s1
InChIKeyWFYURZPOMWWIKW-QGZVFWFLSA-N
XLogP4.23
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.57
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(4S)-1-(3-methylsulfanylphenyl)-4-(1-propylbenzimidazol-2-yl)pyrrolidin-2-one
CID 7080683
(4R)-1-(3-methylsulfanylphenyl)-4-[1-(2-phenylethyl)benzimidazol-2-yl]pyrrolidin-2-one
CID 40812744
(4R)-4-[1-(3-methylbutyl)benzimidazol-2-yl]-1-(3-methylsulfanylphenyl)pyrrolidin-2-one
CID 7080692
(4S)-4-[1-[3-(4-methoxyphenoxy)propyl]benzimidazol-2-yl]-1-(3-methylsulfanylphenyl)pyrrolidin-2-one
CID 40852547
(4R)-1-(3-methylsulfanylphenyl)-4-(1-prop-2-enylbenzimidazol-2-yl)pyrrolidin-2-one
CID 7080684
(4R)-4-[1-[2-(2-methylphenoxy)ethyl]benzimidazol-2-yl]-1-(3-methylsulfanylphenyl)pyrrolidin-2-one
CID 40814595
1-(3-fluorophenyl)-4-(1-hexadecylbenzimidazol-2-yl)pyrrolidin-2-one
CID 19242434
1-(3-methoxyphenyl)-4-(1-nonylbenzimidazol-2-yl)pyrrolidin-2-one
CID 5188387
1-(3-methoxyphenyl)-4-[1-(3-phenylpropyl)benzimidazol-2-yl]pyrrolidin-2-one
CID 17003932
(4S)-1-(4-fluorophenyl)-4-(1-pentylbenzimidazol-2-yl)pyrrolidin-2-one
CID 40698975
4-[1-[4-(2,4-dimethylphenoxy)butyl]benzimidazol-2-yl]-1-(3-methylphenyl)pyrrolidin-2-one
CID 17004073
(4S)-1-(3-chlorophenyl)-4-[1-[3-(2-methoxyphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 40813586

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[1-[3-(dimethylamino)propyl]benzimidazol-2-yl]-1-(3-methylsulfanylphenyl)pyrrolidin-2-one?
The IUPAC name of (4R)-4-[1-[3-(dimethylamino)propyl]benzimidazol-2-yl]-1-(3-methylsulfanylphenyl)pyrrolidin-2-one (CID 40698878) is (4R)-4-[1-[3-(dimethylamino)propyl]benzimidazol-2-yl]-1-(3-methylsulfanylphenyl)pyrrolidin-2-one.
What is the SMILES notation for (4R)-4-[1-[3-(dimethylamino)propyl]benzimidazol-2-yl]-1-(3-methylsulfanylphenyl)pyrrolidin-2-one?
The canonical SMILES for (4R)-4-[1-[3-(dimethylamino)propyl]benzimidazol-2-yl]-1-(3-methylsulfanylphenyl)pyrrolidin-2-one is CSc1cccc(N2C[C@H](c3nc4ccccc4n3CCCN(C)C)CC2=O)c1.
What is the InChIKey of (4R)-4-[1-[3-(dimethylamino)propyl]benzimidazol-2-yl]-1-(3-methylsulfanylphenyl)pyrrolidin-2-one?
The InChIKey is WFYURZPOMWWIKW-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H28N4OS/c1-25(2)12-7-13-26-21-11-5-4-10-20(21)24-23(26)17-14-22(28)27(16-17)18-8-6-9-19(15-18)29-3/h4-6,8-11,15,17H,7,12-14,16H2,1-3H3/t17-/m1/s1.
What are the key properties of (4R)-4-[1-[3-(dimethylamino)propyl]benzimidazol-2-yl]-1-(3-methylsulfanylphenyl)pyrrolidin-2-one?
(4R)-4-[1-[3-(dimethylamino)propyl]benzimidazol-2-yl]-1-(3-methylsulfanylphenyl)pyrrolidin-2-one has a molecular weight of 408.57 g/mol, XLogP of 4.23, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[1-[3-(dimethylamino)propyl]benzimidazol-2-yl]-1-(3-methylsulfanylphenyl)pyrrolidin-2-one is sourced from PubChem (CID 40698878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).