[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

C45H58N8O6S2 — CID 89405001

IUPAC[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
SMILESCNc1cc(N2CCCS2(=O)=O)ccc1C(=O)N1CCN(c2ccc(C)cc2C)CC1.Cc1ccc(N2CCN(C(=O)c3ccc(N4CCCS4(=O)=O)cc3N)CC2)c(C)c1
InChIInChI=1S/C23H30N4O3S.C22H28N4O3S/c1-17-5-8-22(18(2)15-17)25-10-12-26(13-11-25)23(28)20-7-6-19(16-21(20)24-3)27-9-4-14-31(27,29)30;1-16-4-7-21(17(2)14-16)24-9-11-25(12-10-24)22(27)19-6-5-18(15-20(19)23)26-8-3-13-30(26,28)29/h5-8,15-16,24H,4,9-14H2,1-3H3;4-7,14-15H,3,8-13,23H2,1-2H3
InChIKeyRDPPWNUCOIVMJH-UHFFFAOYSA-N
MW871.14 g/mol
LogP5.24
Rot. Bonds7

About [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

[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 (PubChem CID 89405001) has the molecular formula C45H58N8O6S2 and a molecular weight of 871.14 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID89405001
Molecular FormulaC45H58N8O6S2
Molecular Weight871.14 g/mol
Exact Mass870.39
IUPAC Name[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
SMILESCNc1cc(N2CCCS2(=O)=O)ccc1C(=O)N1CCN(c2ccc(C)cc2C)CC1.Cc1ccc(N2CCN(C(=O)c3ccc(N4CCCS4(=O)=O)cc3N)CC2)c(C)c1
InChIInChI=1S/C23H30N4O3S.C22H28N4O3S/c1-17-5-8-22(18(2)15-17)25-10-12-26(13-11-25)23(28)20-7-6-19(16-21(20)24-3)27-9-4-14-31(27,29)30;1-16-4-7-21(17(2)14-16)24-9-11-25(12-10-24)22(27)19-6-5-18(15-20(19)23)26-8-3-13-30(26,28)29/h5-8,15-16,24H,4,9-14H2,1-3H3;4-7,14-15H,3,8-13,23H2,1-2H3
InChIKeyRDPPWNUCOIVMJH-UHFFFAOYSA-N
XLogP5.24
TPSA159.91 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500871.14
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [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 with MolForge

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Related Compounds

tert-butyl N-[2-[4-(2,4-dimethylphenyl)piperazine-1-carbonyl]-5-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]carbamate
CID 71252503
[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
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-(2,4-dimethylphenyl)-4-oxidopiperazin-4-ium-1-yl]-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylsulfonylphenyl]methanone;[4-(2,4-dimethylphenyl)piperazin-1-yl]-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylsulfonylphenyl]methanone
CID 89404998
[4-(3,5-dimethyl-2-pyridinyl)piperazin-1-yl]-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-(piperidine-1-carbonyl)phenyl]methanone
CID 71252425
[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-[4-[2-(hydroxymethyl)-4-methylphenyl]piperazin-1-yl]methanone
CID 71252538
[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-[4-[4-(hydroxymethyl)-2-methylphenyl]piperazin-1-yl]methanone
CID 71252023
1-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylbenzoyl]piperidine-4-carboxylic acid
CID 119349201
1-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-[4-(3,5,6-trimethyl-2-pyridinyl)piperazine-1-carbonyl]phenyl]imidazolidin-2-one
CID 71252205
methyl N-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylphenyl]carbamate
CID 7638849
ethyl N-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylphenyl]carbamate
CID 7638850

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CNc1cc(N2CCCS2(=O)=O)ccc1C(=O)N1CCN(c2ccc(C)cc2C)CC1.Cc1ccc(N2CCN(C(=O)c3ccc(N4CCCS4(=O)=O)cc3N)CC2)c(C)c1.
What is the InChIKey of [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?
The InChIKey is RDPPWNUCOIVMJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O3S.C22H28N4O3S/c1-17-5-8-22(18(2)15-17)25-10-12-26(13-11-25)23(28)20-7-6-19(16-21(20)24-3)27-9-4-14-31(27,29)30;1-16-4-7-21(17(2)14-16)24-9-11-25(12-10-24)22(27)19-6-5-18(15-20(19)23)26-8-3-13-30(26,28)29/h5-8,15-16,24H,4,9-14H2,1-3H3;4-7,14-15H,3,8-13,23H2,1-2H3.
What are the key properties of [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?
[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 has a molecular weight of 871.14 g/mol, XLogP of 5.24, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 89405001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).