2-(2-methoxyphenyl)-3-[4-methyl-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]-1,3-thiazolidin-4-one

C21H31N3O3S — CID 42814998

IUPAC2-(2-methoxyphenyl)-3-[4-methyl-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]-1,3-thiazolidin-4-one
SMILESCOc1ccccc1C1SCC(=O)N1C(CC(C)C)C(=O)N1CCN(C)CC1
InChIInChI=1S/C21H31N3O3S/c1-15(2)13-17(20(26)23-11-9-22(3)10-12-23)24-19(25)14-28-21(24)16-7-5-6-8-18(16)27-4/h5-8,15,17,21H,9-14H2,1-4H3
InChIKeyWJIZREAPXQNNEL-UHFFFAOYSA-N
MW405.56 g/mol
LogP2.46
Rot. Bonds6

About 2-(2-methoxyphenyl)-3-[4-methyl-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]-1,3-thiazolidin-4-one

2-(2-methoxyphenyl)-3-[4-methyl-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]-1,3-thiazolidin-4-one (PubChem CID 42814998) has the molecular formula C21H31N3O3S and a molecular weight of 405.56 g/mol. Its IUPAC name is 2-(2-methoxyphenyl)-3-[4-methyl-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name2-(2-methoxyphenyl)-3-[4-methyl-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]-1,3-thiazolidin-4-one
PubChem CID42814998
Molecular FormulaC21H31N3O3S
Molecular Weight405.56 g/mol
Exact Mass405.21
IUPAC Name2-(2-methoxyphenyl)-3-[4-methyl-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]-1,3-thiazolidin-4-one
SMILESCOc1ccccc1C1SCC(=O)N1C(CC(C)C)C(=O)N1CCN(C)CC1
InChIInChI=1S/C21H31N3O3S/c1-15(2)13-17(20(26)23-11-9-22(3)10-12-23)24-19(25)14-28-21(24)16-7-5-6-8-18(16)27-4/h5-8,15,17,21H,9-14H2,1-4H3
InChIKeyWJIZREAPXQNNEL-UHFFFAOYSA-N
XLogP2.46
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.56
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2,4-difluorophenyl)-3-[4-methyl-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]-1,3-thiazolidin-4-one
CID 42815121
3-(4-methyl-1-oxo-1-pyrrolidin-1-ylpentan-2-yl)-2-(2-methylphenyl)-1,3-thiazolidin-4-one
CID 42815141
4-methyl-2-[2-(2-methylphenyl)-4-oxo-1,3-thiazolidin-3-yl]pentanoic acid
CID 42795852
(2S)-3-[2-[4-(2-chlorobenzoyl)piperazin-1-yl]ethyl]-2-(2-methoxyphenyl)-1,3-thiazolidin-4-one
CID 93289293
(2R)-2-(2-methoxyphenoxy)-1-(4-methylpiperazin-1-yl)propan-1-one
CID 28839488
2-(2-methoxyphenyl)-3-(pyridin-4-ylmethyl)-1,3-thiazolidin-4-one
CID 3520509
3-(1-methylindol-3-yl)-2-[4-methyl-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]-3H-isoindol-1-one
CID 5131996
N-cyclopropyl-2-[2-(3,4-dimethoxyphenyl)-4-oxo-1,3-thiazolidin-3-yl]-4-methylpentanamide
CID 42814985
2-[4-methyl-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]-3H-isoindol-1-one
CID 3711420
2-(2-methoxyphenyl)-3-(4-methylpentan-2-yl)imidazolidin-4-one
CID 83244014
2-[2-(4-methoxyphenyl)-4-oxo-1,3-thiazolidin-3-yl]-4-methyl-N-(2-methylpropyl)pentanamide
CID 42816311
(2R)-2-(2-methoxyphenoxy)-1-(4-methylpiperazin-1-yl)butan-1-one
CID 28551833

Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxyphenyl)-3-[4-methyl-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]-1,3-thiazolidin-4-one?
The IUPAC name of 2-(2-methoxyphenyl)-3-[4-methyl-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]-1,3-thiazolidin-4-one (CID 42814998) is 2-(2-methoxyphenyl)-3-[4-methyl-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]-1,3-thiazolidin-4-one.
What is the SMILES notation for 2-(2-methoxyphenyl)-3-[4-methyl-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]-1,3-thiazolidin-4-one?
The canonical SMILES for 2-(2-methoxyphenyl)-3-[4-methyl-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]-1,3-thiazolidin-4-one is COc1ccccc1C1SCC(=O)N1C(CC(C)C)C(=O)N1CCN(C)CC1.
What is the InChIKey of 2-(2-methoxyphenyl)-3-[4-methyl-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]-1,3-thiazolidin-4-one?
The InChIKey is WJIZREAPXQNNEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O3S/c1-15(2)13-17(20(26)23-11-9-22(3)10-12-23)24-19(25)14-28-21(24)16-7-5-6-8-18(16)27-4/h5-8,15,17,21H,9-14H2,1-4H3.
What are the key properties of 2-(2-methoxyphenyl)-3-[4-methyl-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]-1,3-thiazolidin-4-one?
2-(2-methoxyphenyl)-3-[4-methyl-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]-1,3-thiazolidin-4-one has a molecular weight of 405.56 g/mol, XLogP of 2.46, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxyphenyl)-3-[4-methyl-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]-1,3-thiazolidin-4-one is sourced from PubChem (CID 42814998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).