tert-butyl 4-[3-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-pyridinyl]piperazine-1-carboxylate

C18H22N4O4S — CID 87386192

IUPACtert-butyl 4-[3-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-pyridinyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ncccc2/C=C2/SC(=O)NC2=O)CC1
InChIInChI=1S/C18H22N4O4S/c1-18(2,3)26-17(25)22-9-7-21(8-10-22)14-12(5-4-6-19-14)11-13-15(23)20-16(24)27-13/h4-6,11H,7-10H2,1-3H3,(H,20,23,24)/b13-11+
InChIKeyONTUHNOGHFRKJI-ACCUITESSA-N
MW390.47 g/mol
LogP2.46
Rot. Bonds2

About tert-butyl 4-[3-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-pyridinyl]piperazine-1-carboxylate

tert-butyl 4-[3-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-pyridinyl]piperazine-1-carboxylate (PubChem CID 87386192) has the molecular formula C18H22N4O4S and a molecular weight of 390.47 g/mol. Its IUPAC name is tert-butyl 4-[3-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-pyridinyl]piperazine-1-carboxylate
PubChem CID87386192
Molecular FormulaC18H22N4O4S
Molecular Weight390.47 g/mol
Exact Mass390.14
IUPAC Nametert-butyl 4-[3-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-pyridinyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ncccc2/C=C2/SC(=O)NC2=O)CC1
InChIInChI=1S/C18H22N4O4S/c1-18(2,3)26-17(25)22-9-7-21(8-10-22)14-12(5-4-6-19-14)11-13-15(23)20-16(24)27-13/h4-6,11H,7-10H2,1-3H3,(H,20,23,24)/b13-11+
InChIKeyONTUHNOGHFRKJI-ACCUITESSA-N
XLogP2.46
TPSA91.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.47
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze tert-butyl 4-[3-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-pyridinyl]piperazine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 4-(3-methoxy-2-pyridinyl)piperazine-1-carboxylate
CID 70571171
tert-butyl N-[5-[4-[2-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]piperazin-1-yl]-5-oxopentyl]carbamate
CID 91336761
tert-butyl 4-(3-fluoro-2-pyridinyl)-1,4-diazepane-1-carboxylate
CID 171323898
tert-butyl 4-(3-bromo-4-methyl-2-pyridinyl)piperazine-1-carboxylate
CID 176508616
3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-2-carboxylic acid
CID 131739918
tert-butyl 4-(3-methyl-2-oxo-1H-imidazo[4,5-c]pyridin-4-yl)piperazine-1-carboxylate
CID 169121094
3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrazine-2-carboxylic acid
CID 169205005
tert-butyl N-[5-[4-[2-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]-1,4-diazepan-1-yl]-5-oxopentyl]carbamate
CID 58423119
tert-butyl 4-[3-(acetamidocarbamoyl)-2-pyridinyl]piperazine-1-carboxylate
CID 139512603
tert-butyl 4-pyridin-3-ylpiperazine-1-carboxylate
CID 11673373
tert-butyl 4-[6-[3-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 56960929
tert-butyl 4-(5-aminoquinolin-8-yl)piperazine-1-carboxylate
CID 75537190

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-pyridinyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-pyridinyl]piperazine-1-carboxylate (CID 87386192) is tert-butyl 4-[3-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-pyridinyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-pyridinyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-pyridinyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ncccc2/C=C2/SC(=O)NC2=O)CC1.
What is the InChIKey of tert-butyl 4-[3-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-pyridinyl]piperazine-1-carboxylate?
The InChIKey is ONTUHNOGHFRKJI-ACCUITESSA-N. The full InChI is InChI=1S/C18H22N4O4S/c1-18(2,3)26-17(25)22-9-7-21(8-10-22)14-12(5-4-6-19-14)11-13-15(23)20-16(24)27-13/h4-6,11H,7-10H2,1-3H3,(H,20,23,24)/b13-11+.
What are the key properties of tert-butyl 4-[3-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-pyridinyl]piperazine-1-carboxylate?
tert-butyl 4-[3-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-pyridinyl]piperazine-1-carboxylate has a molecular weight of 390.47 g/mol, XLogP of 2.46, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 87386192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).