tert-butyl N-[2-[4-(2,4-dimethylphenyl)piperazine-1-carbonyl]-5-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]carbamate

C27H36N4O5S — CID 71252503

IUPACtert-butyl N-[2-[4-(2,4-dimethylphenyl)piperazine-1-carbonyl]-5-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]carbamate
SMILESCc1ccc(N2CCN(C(=O)c3ccc(N4CCCS4(=O)=O)cc3NC(=O)OC(C)(C)C)CC2)c(C)c1
InChIInChI=1S/C27H36N4O5S/c1-19-7-10-24(20(2)17-19)29-12-14-30(15-13-29)25(32)22-9-8-21(31-11-6-16-37(31,34)35)18-23(22)28-26(33)36-27(3,4)5/h7-10,17-18H,6,11-16H2,1-5H3,(H,28,33)
InChIKeyCQACQDQKJKIXFV-UHFFFAOYSA-N
MW528.68 g/mol
LogP4.15
Rot. Bonds4

About tert-butyl N-[2-[4-(2,4-dimethylphenyl)piperazine-1-carbonyl]-5-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]carbamate

tert-butyl N-[2-[4-(2,4-dimethylphenyl)piperazine-1-carbonyl]-5-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]carbamate (PubChem CID 71252503) has the molecular formula C27H36N4O5S and a molecular weight of 528.68 g/mol. Its IUPAC name is tert-butyl N-[2-[4-(2,4-dimethylphenyl)piperazine-1-carbonyl]-5-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[4-(2,4-dimethylphenyl)piperazine-1-carbonyl]-5-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]carbamate
PubChem CID71252503
Molecular FormulaC27H36N4O5S
Molecular Weight528.68 g/mol
Exact Mass528.24
IUPAC Nametert-butyl N-[2-[4-(2,4-dimethylphenyl)piperazine-1-carbonyl]-5-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]carbamate
SMILESCc1ccc(N2CCN(C(=O)c3ccc(N4CCCS4(=O)=O)cc3NC(=O)OC(C)(C)C)CC2)c(C)c1
InChIInChI=1S/C27H36N4O5S/c1-19-7-10-24(20(2)17-19)29-12-14-30(15-13-29)25(32)22-9-8-21(31-11-6-16-37(31,34)35)18-23(22)28-26(33)36-27(3,4)5/h7-10,17-18H,6,11-16H2,1-5H3,(H,28,33)
InChIKeyCQACQDQKJKIXFV-UHFFFAOYSA-N
XLogP4.15
TPSA99.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.68
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[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
[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
methyl N-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylphenyl]carbamate
CID 7638849
[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
ethyl N-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylphenyl]carbamate
CID 7638850
[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
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-methylphenyl]-3-(4-methylphenyl)urea
CID 30375019

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[4-(2,4-dimethylphenyl)piperazine-1-carbonyl]-5-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]carbamate?
The IUPAC name of tert-butyl N-[2-[4-(2,4-dimethylphenyl)piperazine-1-carbonyl]-5-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]carbamate (CID 71252503) is tert-butyl N-[2-[4-(2,4-dimethylphenyl)piperazine-1-carbonyl]-5-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[4-(2,4-dimethylphenyl)piperazine-1-carbonyl]-5-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[4-(2,4-dimethylphenyl)piperazine-1-carbonyl]-5-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]carbamate is Cc1ccc(N2CCN(C(=O)c3ccc(N4CCCS4(=O)=O)cc3NC(=O)OC(C)(C)C)CC2)c(C)c1.
What is the InChIKey of tert-butyl N-[2-[4-(2,4-dimethylphenyl)piperazine-1-carbonyl]-5-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]carbamate?
The InChIKey is CQACQDQKJKIXFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N4O5S/c1-19-7-10-24(20(2)17-19)29-12-14-30(15-13-29)25(32)22-9-8-21(31-11-6-16-37(31,34)35)18-23(22)28-26(33)36-27(3,4)5/h7-10,17-18H,6,11-16H2,1-5H3,(H,28,33).
What are the key properties of tert-butyl N-[2-[4-(2,4-dimethylphenyl)piperazine-1-carbonyl]-5-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]carbamate?
tert-butyl N-[2-[4-(2,4-dimethylphenyl)piperazine-1-carbonyl]-5-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]carbamate has a molecular weight of 528.68 g/mol, XLogP of 4.15, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[4-(2,4-dimethylphenyl)piperazine-1-carbonyl]-5-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]carbamate is sourced from PubChem (CID 71252503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).