(4S)-4-[1-[3-(4-methoxyphenoxy)propyl]benzimidazol-2-yl]-1-(3-methylsulfanylphenyl)pyrrolidin-2-one

C28H29N3O3S — CID 40852547

IUPAC(4S)-4-[1-[3-(4-methoxyphenoxy)propyl]benzimidazol-2-yl]-1-(3-methylsulfanylphenyl)pyrrolidin-2-one
SMILESCOc1ccc(OCCCn2c([C@H]3CC(=O)N(c4cccc(SC)c4)C3)nc3ccccc32)cc1
InChIInChI=1S/C28H29N3O3S/c1-33-22-11-13-23(14-12-22)34-16-6-15-30-26-10-4-3-9-25(26)29-28(30)20-17-27(32)31(19-20)21-7-5-8-24(18-21)35-2/h3-5,7-14,18,20H,6,15-17,19H2,1-2H3/t20-/m0/s1
InChIKeyUYEYQJPKNITWHY-FQEVSTJZSA-N
MW487.63 g/mol
LogP5.76
Rot. Bonds9

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

(4S)-4-[1-[3-(4-methoxyphenoxy)propyl]benzimidazol-2-yl]-1-(3-methylsulfanylphenyl)pyrrolidin-2-one (PubChem CID 40852547) has the molecular formula C28H29N3O3S and a molecular weight of 487.63 g/mol. Its IUPAC name is (4S)-4-[1-[3-(4-methoxyphenoxy)propyl]benzimidazol-2-yl]-1-(3-methylsulfanylphenyl)pyrrolidin-2-one.

Molecular Properties

Compound Name(4S)-4-[1-[3-(4-methoxyphenoxy)propyl]benzimidazol-2-yl]-1-(3-methylsulfanylphenyl)pyrrolidin-2-one
PubChem CID40852547
Molecular FormulaC28H29N3O3S
Molecular Weight487.63 g/mol
Exact Mass487.19
IUPAC Name(4S)-4-[1-[3-(4-methoxyphenoxy)propyl]benzimidazol-2-yl]-1-(3-methylsulfanylphenyl)pyrrolidin-2-one
SMILESCOc1ccc(OCCCn2c([C@H]3CC(=O)N(c4cccc(SC)c4)C3)nc3ccccc32)cc1
InChIInChI=1S/C28H29N3O3S/c1-33-22-11-13-23(14-12-22)34-16-6-15-30-26-10-4-3-9-25(26)29-28(30)20-17-27(32)31(19-20)21-7-5-8-24(18-21)35-2/h3-5,7-14,18,20H,6,15-17,19H2,1-2H3/t20-/m0/s1
InChIKeyUYEYQJPKNITWHY-FQEVSTJZSA-N
XLogP5.76
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.63
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(3,4-dimethylphenyl)-4-[1-[3-(4-methoxyphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 4753823
1-(3-fluorophenyl)-4-[1-[2-(4-methoxyphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 19242518
(4S)-1-(3-methylsulfanylphenyl)-4-(1-propylbenzimidazol-2-yl)pyrrolidin-2-one
CID 7080683
1-(4-bromophenyl)-4-[1-[3-(4-methoxyphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 17004751
(4R)-4-[1-[3-(dimethylamino)propyl]benzimidazol-2-yl]-1-(3-methylsulfanylphenyl)pyrrolidin-2-one
CID 40698878
(4S)-4-[1-[3-(4-chlorophenoxy)propyl]benzimidazol-2-yl]-1-(4-methoxyphenyl)pyrrolidin-2-one
CID 40852493
(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
(4R)-4-[1-[2-(2-methylphenoxy)ethyl]benzimidazol-2-yl]-1-(3-methylsulfanylphenyl)pyrrolidin-2-one
CID 40814595
(4S)-4-[1-[3-(4-methylphenoxy)propyl]benzimidazol-2-yl]-1-(4-methylphenyl)pyrrolidin-2-one
CID 40812310
1-(2-ethylphenyl)-4-[1-[3-(4-methoxyphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one;hydrochloride
CID 16957201
1-(3,4-dimethylphenyl)-4-[1-[3-(3-methoxyphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 17004372

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[1-[3-(4-methoxyphenoxy)propyl]benzimidazol-2-yl]-1-(3-methylsulfanylphenyl)pyrrolidin-2-one?
The IUPAC name of (4S)-4-[1-[3-(4-methoxyphenoxy)propyl]benzimidazol-2-yl]-1-(3-methylsulfanylphenyl)pyrrolidin-2-one (CID 40852547) is (4S)-4-[1-[3-(4-methoxyphenoxy)propyl]benzimidazol-2-yl]-1-(3-methylsulfanylphenyl)pyrrolidin-2-one.
What is the SMILES notation for (4S)-4-[1-[3-(4-methoxyphenoxy)propyl]benzimidazol-2-yl]-1-(3-methylsulfanylphenyl)pyrrolidin-2-one?
The canonical SMILES for (4S)-4-[1-[3-(4-methoxyphenoxy)propyl]benzimidazol-2-yl]-1-(3-methylsulfanylphenyl)pyrrolidin-2-one is COc1ccc(OCCCn2c([C@H]3CC(=O)N(c4cccc(SC)c4)C3)nc3ccccc32)cc1.
What is the InChIKey of (4S)-4-[1-[3-(4-methoxyphenoxy)propyl]benzimidazol-2-yl]-1-(3-methylsulfanylphenyl)pyrrolidin-2-one?
The InChIKey is UYEYQJPKNITWHY-FQEVSTJZSA-N. The full InChI is InChI=1S/C28H29N3O3S/c1-33-22-11-13-23(14-12-22)34-16-6-15-30-26-10-4-3-9-25(26)29-28(30)20-17-27(32)31(19-20)21-7-5-8-24(18-21)35-2/h3-5,7-14,18,20H,6,15-17,19H2,1-2H3/t20-/m0/s1.
What are the key properties of (4S)-4-[1-[3-(4-methoxyphenoxy)propyl]benzimidazol-2-yl]-1-(3-methylsulfanylphenyl)pyrrolidin-2-one?
(4S)-4-[1-[3-(4-methoxyphenoxy)propyl]benzimidazol-2-yl]-1-(3-methylsulfanylphenyl)pyrrolidin-2-one has a molecular weight of 487.63 g/mol, XLogP of 5.76, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[1-[3-(4-methoxyphenoxy)propyl]benzimidazol-2-yl]-1-(3-methylsulfanylphenyl)pyrrolidin-2-one is sourced from PubChem (CID 40852547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).