(3S)-3-[5-(2-ethylsulfanylpyrimidin-5-yl)-4-phenylimidazol-1-yl]-1-methylpyrrolidin-2-one

C20H21N5OS — CID 95147942

IUPAC(3S)-3-[5-(2-ethylsulfanylpyrimidin-5-yl)-4-phenylimidazol-1-yl]-1-methylpyrrolidin-2-one
SMILESCCSc1ncc(-c2c(-c3ccccc3)ncn2[C@H]2CCN(C)C2=O)cn1
InChIInChI=1S/C20H21N5OS/c1-3-27-20-21-11-15(12-22-20)18-17(14-7-5-4-6-8-14)23-13-25(18)16-9-10-24(2)19(16)26/h4-8,11-13,16H,3,9-10H2,1-2H3/t16-/m0/s1
InChIKeyYJISJUXEJOYTCH-INIZCTEOSA-N
MW379.49 g/mol
LogP3.52
Rot. Bonds5

About (3S)-3-[5-(2-ethylsulfanylpyrimidin-5-yl)-4-phenylimidazol-1-yl]-1-methylpyrrolidin-2-one

(3S)-3-[5-(2-ethylsulfanylpyrimidin-5-yl)-4-phenylimidazol-1-yl]-1-methylpyrrolidin-2-one (PubChem CID 95147942) has the molecular formula C20H21N5OS and a molecular weight of 379.49 g/mol. Its IUPAC name is (3S)-3-[5-(2-ethylsulfanylpyrimidin-5-yl)-4-phenylimidazol-1-yl]-1-methylpyrrolidin-2-one.

Molecular Properties

Compound Name(3S)-3-[5-(2-ethylsulfanylpyrimidin-5-yl)-4-phenylimidazol-1-yl]-1-methylpyrrolidin-2-one
PubChem CID95147942
Molecular FormulaC20H21N5OS
Molecular Weight379.49 g/mol
Exact Mass379.15
IUPAC Name(3S)-3-[5-(2-ethylsulfanylpyrimidin-5-yl)-4-phenylimidazol-1-yl]-1-methylpyrrolidin-2-one
SMILESCCSc1ncc(-c2c(-c3ccccc3)ncn2[C@H]2CCN(C)C2=O)cn1
InChIInChI=1S/C20H21N5OS/c1-3-27-20-21-11-15(12-22-20)18-17(14-7-5-4-6-8-14)23-13-25(18)16-9-10-24(2)19(16)26/h4-8,11-13,16H,3,9-10H2,1-2H3/t16-/m0/s1
InChIKeyYJISJUXEJOYTCH-INIZCTEOSA-N
XLogP3.52
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.49
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(3S)-3-[5-(2,5-dimethoxyphenyl)-4-phenylimidazol-1-yl]-1-methylpyrrolidin-2-one
CID 95121393
3-[4-(3,4-difluorophenyl)-5-imidazo[1,2-a]pyridin-3-ylimidazol-1-yl]-1-methylpyrrolidin-2-one
CID 171913159
3-[5-[(1R)-1-aminopropyl]imidazol-1-yl]-1-methylpyrrolidin-2-one
CID 106259446
5-[3-[(R)-cyclopropyl-(1-methylimidazol-2-yl)methyl]-5-phenylimidazol-4-yl]-2-ethylpyrimidine
CID 95128183
4,5-diphenyl-1-propylimidazole
CID 14950648
2-(5-phenylpyrimidin-2-yl)sulfanylacetic acid
CID 4104803
5-methyl-2-[(3R)-1-methyl-2-oxopyrrolidin-3-yl]sulfanyl-4-phenyl-1H-pyrimidin-6-one
CID 136675127
1-methyl-3-(2-propylbenzimidazol-1-yl)pyrrolidin-2-one
CID 116626986
1-[4-[5-(3,4-dimethylphenyl)-4-phenylimidazol-1-yl]piperidin-1-yl]ethanone
CID 50981696
3-(3-amino-5-methylpyrazol-1-yl)-1-methylpyrrolidin-2-one
CID 130496569
1-methyl-3-[2-(3-pyrazol-1-ylphenyl)imidazol-1-yl]pyrrolidin-2-one
CID 146040356
1-methyl-4-[4-phenyl-5-(2-prop-2-enoxyphenyl)imidazol-1-yl]piperidine
CID 50966913

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[5-(2-ethylsulfanylpyrimidin-5-yl)-4-phenylimidazol-1-yl]-1-methylpyrrolidin-2-one?
The IUPAC name of (3S)-3-[5-(2-ethylsulfanylpyrimidin-5-yl)-4-phenylimidazol-1-yl]-1-methylpyrrolidin-2-one (CID 95147942) is (3S)-3-[5-(2-ethylsulfanylpyrimidin-5-yl)-4-phenylimidazol-1-yl]-1-methylpyrrolidin-2-one.
What is the SMILES notation for (3S)-3-[5-(2-ethylsulfanylpyrimidin-5-yl)-4-phenylimidazol-1-yl]-1-methylpyrrolidin-2-one?
The canonical SMILES for (3S)-3-[5-(2-ethylsulfanylpyrimidin-5-yl)-4-phenylimidazol-1-yl]-1-methylpyrrolidin-2-one is CCSc1ncc(-c2c(-c3ccccc3)ncn2[C@H]2CCN(C)C2=O)cn1.
What is the InChIKey of (3S)-3-[5-(2-ethylsulfanylpyrimidin-5-yl)-4-phenylimidazol-1-yl]-1-methylpyrrolidin-2-one?
The InChIKey is YJISJUXEJOYTCH-INIZCTEOSA-N. The full InChI is InChI=1S/C20H21N5OS/c1-3-27-20-21-11-15(12-22-20)18-17(14-7-5-4-6-8-14)23-13-25(18)16-9-10-24(2)19(16)26/h4-8,11-13,16H,3,9-10H2,1-2H3/t16-/m0/s1.
What are the key properties of (3S)-3-[5-(2-ethylsulfanylpyrimidin-5-yl)-4-phenylimidazol-1-yl]-1-methylpyrrolidin-2-one?
(3S)-3-[5-(2-ethylsulfanylpyrimidin-5-yl)-4-phenylimidazol-1-yl]-1-methylpyrrolidin-2-one has a molecular weight of 379.49 g/mol, XLogP of 3.52, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[5-(2-ethylsulfanylpyrimidin-5-yl)-4-phenylimidazol-1-yl]-1-methylpyrrolidin-2-one is sourced from PubChem (CID 95147942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).