[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-[4-[4-(hydroxymethyl)-2-methylphenyl]piperazin-1-yl]methanone

C22H27N3O4S — CID 71252023

IUPAC[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-[4-[4-(hydroxymethyl)-2-methylphenyl]piperazin-1-yl]methanone
SMILESCc1cc(CO)ccc1N1CCN(C(=O)c2ccc(N3CCCS3(=O)=O)cc2)CC1
InChIInChI=1S/C22H27N3O4S/c1-17-15-18(16-26)3-8-21(17)23-10-12-24(13-11-23)22(27)19-4-6-20(7-5-19)25-9-2-14-30(25,28)29/h3-8,15,26H,2,9-14,16H2,1H3
InChIKeyRWBAVMNVQIGDII-UHFFFAOYSA-N
MW429.54 g/mol
LogP1.99
Rot. Bonds4

About [4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-[4-[4-(hydroxymethyl)-2-methylphenyl]piperazin-1-yl]methanone

[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-[4-[4-(hydroxymethyl)-2-methylphenyl]piperazin-1-yl]methanone (PubChem CID 71252023) has the molecular formula C22H27N3O4S and a molecular weight of 429.54 g/mol. Its IUPAC name is [4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-[4-[4-(hydroxymethyl)-2-methylphenyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-[4-[4-(hydroxymethyl)-2-methylphenyl]piperazin-1-yl]methanone
PubChem CID71252023
Molecular FormulaC22H27N3O4S
Molecular Weight429.54 g/mol
Exact Mass429.17
IUPAC Name[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-[4-[4-(hydroxymethyl)-2-methylphenyl]piperazin-1-yl]methanone
SMILESCc1cc(CO)ccc1N1CCN(C(=O)c2ccc(N3CCCS3(=O)=O)cc2)CC1
InChIInChI=1S/C22H27N3O4S/c1-17-15-18(16-26)3-8-21(17)23-10-12-24(13-11-23)22(27)19-4-6-20(7-5-19)25-9-2-14-30(25,28)29/h3-8,15,26H,2,9-14,16H2,1H3
InChIKeyRWBAVMNVQIGDII-UHFFFAOYSA-N
XLogP1.99
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.54
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Related Compounds

[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-[4-[2-(hydroxymethyl)-4-methylphenyl]piperazin-1-yl]methanone
CID 71252538
[4-(2,4-dimethylphenyl)piperazin-1-yl]-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-hydroxyphenyl]methanone
CID 71252235
2-[4-(2,4-dimethylphenyl)piperazine-1-carbonyl]-5-(1,1-dioxo-1,2-thiazolidin-2-yl)benzonitrile
CID 71252747
[4-(1,1-dioxo-1,4-thiazinan-4-yl)-3-methylphenyl]methanol
CID 62121729
[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-morpholin-4-ylmethanone
CID 18105399
1-[4-[4-(1,1-dioxothiazinan-2-yl)-3-methylbenzoyl]piperazin-1-yl]ethanone
CID 7685873
N-(3-chloro-4-methylphenyl)-4-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoyl]piperazine-1-carboxamide
CID 55971238
[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methanone
CID 18138990
tert-butyl N-[2-[4-(2,4-dimethylphenyl)piperazine-1-carbonyl]-5-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]carbamate
CID 71252503
[2-amino-4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-[4-(2,4-dimethylphenyl)piperazin-1-yl]methanone;[4-(2,4-dimethylphenyl)piperazin-1-yl]-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-(methylamino)phenyl]methanone
CID 89405001
1-[4-[4-(2,4-dimethylphenyl)piperazine-1-carbonyl]-3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]pyrrolidin-2-one
CID 71261357
[4-(1,1-dioxothiazinan-2-yl)-3-methylphenyl]-(4-methylpiperazin-4-ium-1-yl)methanone
CID 7685858

Frequently Asked Questions

What is the IUPAC name of [4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-[4-[4-(hydroxymethyl)-2-methylphenyl]piperazin-1-yl]methanone?
The IUPAC name of [4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-[4-[4-(hydroxymethyl)-2-methylphenyl]piperazin-1-yl]methanone (CID 71252023) is [4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-[4-[4-(hydroxymethyl)-2-methylphenyl]piperazin-1-yl]methanone.
What is the SMILES notation for [4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-[4-[4-(hydroxymethyl)-2-methylphenyl]piperazin-1-yl]methanone?
The canonical SMILES for [4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-[4-[4-(hydroxymethyl)-2-methylphenyl]piperazin-1-yl]methanone is Cc1cc(CO)ccc1N1CCN(C(=O)c2ccc(N3CCCS3(=O)=O)cc2)CC1.
What is the InChIKey of [4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-[4-[4-(hydroxymethyl)-2-methylphenyl]piperazin-1-yl]methanone?
The InChIKey is RWBAVMNVQIGDII-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O4S/c1-17-15-18(16-26)3-8-21(17)23-10-12-24(13-11-23)22(27)19-4-6-20(7-5-19)25-9-2-14-30(25,28)29/h3-8,15,26H,2,9-14,16H2,1H3.
What are the key properties of [4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-[4-[4-(hydroxymethyl)-2-methylphenyl]piperazin-1-yl]methanone?
[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-[4-[4-(hydroxymethyl)-2-methylphenyl]piperazin-1-yl]methanone has a molecular weight of 429.54 g/mol, XLogP of 1.99, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-[4-[4-(hydroxymethyl)-2-methylphenyl]piperazin-1-yl]methanone is sourced from PubChem (CID 71252023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).