(3S)-1-[4-(2-methoxypropan-2-yl)phenyl]-3-[[2-(4-methylsulfanylpiperazin-1-yl)phenyl]methyl]pyrrolidin-2-one

C26H35N3O2S — CID 143260616

IUPAC(3S)-1-[4-(2-methoxypropan-2-yl)phenyl]-3-[[2-(4-methylsulfanylpiperazin-1-yl)phenyl]methyl]pyrrolidin-2-one
SMILESCOC(C)(C)c1ccc(N2CC[C@H](Cc3ccccc3N3CCN(SC)CC3)C2=O)cc1
InChIInChI=1S/C26H35N3O2S/c1-26(2,31-3)22-9-11-23(12-10-22)29-14-13-21(25(29)30)19-20-7-5-6-8-24(20)27-15-17-28(32-4)18-16-27/h5-12,21H,13-19H2,1-4H3/t21-/m1/s1
InChIKeyIZRGSQGSWSPFRK-OAQYLSRUSA-N
MW453.65 g/mol
LogP4.56
Rot. Bonds7

About (3S)-1-[4-(2-methoxypropan-2-yl)phenyl]-3-[[2-(4-methylsulfanylpiperazin-1-yl)phenyl]methyl]pyrrolidin-2-one

(3S)-1-[4-(2-methoxypropan-2-yl)phenyl]-3-[[2-(4-methylsulfanylpiperazin-1-yl)phenyl]methyl]pyrrolidin-2-one (PubChem CID 143260616) has the molecular formula C26H35N3O2S and a molecular weight of 453.65 g/mol. Its IUPAC name is (3S)-1-[4-(2-methoxypropan-2-yl)phenyl]-3-[[2-(4-methylsulfanylpiperazin-1-yl)phenyl]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(3S)-1-[4-(2-methoxypropan-2-yl)phenyl]-3-[[2-(4-methylsulfanylpiperazin-1-yl)phenyl]methyl]pyrrolidin-2-one
PubChem CID143260616
Molecular FormulaC26H35N3O2S
Molecular Weight453.65 g/mol
Exact Mass453.24
IUPAC Name(3S)-1-[4-(2-methoxypropan-2-yl)phenyl]-3-[[2-(4-methylsulfanylpiperazin-1-yl)phenyl]methyl]pyrrolidin-2-one
SMILESCOC(C)(C)c1ccc(N2CC[C@H](Cc3ccccc3N3CCN(SC)CC3)C2=O)cc1
InChIInChI=1S/C26H35N3O2S/c1-26(2,31-3)22-9-11-23(12-10-22)29-14-13-21(25(29)30)19-20-7-5-6-8-24(20)27-15-17-28(32-4)18-16-27/h5-12,21H,13-19H2,1-4H3/t21-/m1/s1
InChIKeyIZRGSQGSWSPFRK-OAQYLSRUSA-N
XLogP4.56
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.65
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3R)-1-[4-(2-methoxypropan-2-yl)phenyl]-3-[(2-piperidin-1-ylphenyl)methyl]pyrrolidin-2-one
CID 123360822
1-[4-(2-methoxypropan-2-yl)phenyl]-3-[(2-piperidin-1-ylphenyl)methyl]pyrrolidin-2-one
CID 123434168
3-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one;hydrochloride
CID 22343561
(3S)-3-[[2-(4-(111C)methylpiperazin-1-yl)phenyl]methyl]-1-phenylpyrrolidin-2-one;yttrium
CID 59782591
(3R)-1-phenyl-3-[(2-piperazin-1-ylphenyl)methyl]pyrrolidin-2-one;yttrium
CID 59782565
(3S)-1-[6-(3-hydroxypentan-3-yl)-3-pyridinyl]-3-[[2-(4-(111C)methylpiperazin-1-yl)phenyl]methyl]pyrrolidin-2-one
CID 59782576
(2R)-4-(4-tert-butylphenyl)-2-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]morpholin-3-one
CID 15984336
(3R)-1-[6-[(2S)-2,3-dihydroxypentan-3-yl]-3-pyridinyl]-3-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]pyrrolidin-2-one
CID 71090874
(3R)-1-[6-(3-hydroxypentan-3-yl)-3-pyridinyl]-3-[(2-piperazin-1-ylphenyl)methyl]pyrrolidin-2-one;(3S)-1-[6-(3-hydroxypentan-3-yl)-3-pyridinyl]-3-[(2-piperazin-1-ylphenyl)methyl]pyrrolidin-2-one
CID 161187086
3-[[2-(2,6-dimethylpiperazin-1-yl)phenyl]methyl]-1-[4-(1-hydroxycyclopentyl)phenyl]pyrrolidin-2-one
CID 11626520
(2R,3R)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid;(3S)-1-[6-(3-hydroxypentan-3-yl)-3-pyridinyl]-3-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]pyrrolidin-2-one
CID 15984415
1-[4-(2-hydroxypropan-2-yl)phenyl]-3-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]piperidin-2-one
CID 11611550

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[4-(2-methoxypropan-2-yl)phenyl]-3-[[2-(4-methylsulfanylpiperazin-1-yl)phenyl]methyl]pyrrolidin-2-one?
The IUPAC name of (3S)-1-[4-(2-methoxypropan-2-yl)phenyl]-3-[[2-(4-methylsulfanylpiperazin-1-yl)phenyl]methyl]pyrrolidin-2-one (CID 143260616) is (3S)-1-[4-(2-methoxypropan-2-yl)phenyl]-3-[[2-(4-methylsulfanylpiperazin-1-yl)phenyl]methyl]pyrrolidin-2-one.
What is the SMILES notation for (3S)-1-[4-(2-methoxypropan-2-yl)phenyl]-3-[[2-(4-methylsulfanylpiperazin-1-yl)phenyl]methyl]pyrrolidin-2-one?
The canonical SMILES for (3S)-1-[4-(2-methoxypropan-2-yl)phenyl]-3-[[2-(4-methylsulfanylpiperazin-1-yl)phenyl]methyl]pyrrolidin-2-one is COC(C)(C)c1ccc(N2CC[C@H](Cc3ccccc3N3CCN(SC)CC3)C2=O)cc1.
What is the InChIKey of (3S)-1-[4-(2-methoxypropan-2-yl)phenyl]-3-[[2-(4-methylsulfanylpiperazin-1-yl)phenyl]methyl]pyrrolidin-2-one?
The InChIKey is IZRGSQGSWSPFRK-OAQYLSRUSA-N. The full InChI is InChI=1S/C26H35N3O2S/c1-26(2,31-3)22-9-11-23(12-10-22)29-14-13-21(25(29)30)19-20-7-5-6-8-24(20)27-15-17-28(32-4)18-16-27/h5-12,21H,13-19H2,1-4H3/t21-/m1/s1.
What are the key properties of (3S)-1-[4-(2-methoxypropan-2-yl)phenyl]-3-[[2-(4-methylsulfanylpiperazin-1-yl)phenyl]methyl]pyrrolidin-2-one?
(3S)-1-[4-(2-methoxypropan-2-yl)phenyl]-3-[[2-(4-methylsulfanylpiperazin-1-yl)phenyl]methyl]pyrrolidin-2-one has a molecular weight of 453.65 g/mol, XLogP of 4.56, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[4-(2-methoxypropan-2-yl)phenyl]-3-[[2-(4-methylsulfanylpiperazin-1-yl)phenyl]methyl]pyrrolidin-2-one is sourced from PubChem (CID 143260616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).