2-[4-[4-(2,4-dioxo-1,3-thiazolidin-3-yl)butyl]piperazin-1-yl]pyridine-3-carbonitrile

C17H21N5O2S — CID 13059832

IUPAC2-[4-[4-(2,4-dioxo-1,3-thiazolidin-3-yl)butyl]piperazin-1-yl]pyridine-3-carbonitrile
SMILESN#Cc1cccnc1N1CCN(CCCCN2C(=O)CSC2=O)CC1
InChIInChI=1S/C17H21N5O2S/c18-12-14-4-3-5-19-16(14)21-10-8-20(9-11-21)6-1-2-7-22-15(23)13-25-17(22)24/h3-5H,1-2,6-11,13H2
InChIKeySAJRFAVYAIWUNH-UHFFFAOYSA-N
MW359.46 g/mol
LogP1.55
Rot. Bonds6

About 2-[4-[4-(2,4-dioxo-1,3-thiazolidin-3-yl)butyl]piperazin-1-yl]pyridine-3-carbonitrile

2-[4-[4-(2,4-dioxo-1,3-thiazolidin-3-yl)butyl]piperazin-1-yl]pyridine-3-carbonitrile (PubChem CID 13059832) has the molecular formula C17H21N5O2S and a molecular weight of 359.46 g/mol. Its IUPAC name is 2-[4-[4-(2,4-dioxo-1,3-thiazolidin-3-yl)butyl]piperazin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[4-[4-(2,4-dioxo-1,3-thiazolidin-3-yl)butyl]piperazin-1-yl]pyridine-3-carbonitrile
PubChem CID13059832
Molecular FormulaC17H21N5O2S
Molecular Weight359.46 g/mol
Exact Mass359.14
IUPAC Name2-[4-[4-(2,4-dioxo-1,3-thiazolidin-3-yl)butyl]piperazin-1-yl]pyridine-3-carbonitrile
SMILESN#Cc1cccnc1N1CCN(CCCCN2C(=O)CSC2=O)CC1
InChIInChI=1S/C17H21N5O2S/c18-12-14-4-3-5-19-16(14)21-10-8-20(9-11-21)6-1-2-7-22-15(23)13-25-17(22)24/h3-5H,1-2,6-11,13H2
InChIKeySAJRFAVYAIWUNH-UHFFFAOYSA-N
XLogP1.55
TPSA80.54 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.46
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(2,4-dioxo-1,3-thiazolidin-3-yl)butyl]piperazin-1-yl]pyridine-3-carbonitrile?
The IUPAC name of 2-[4-[4-(2,4-dioxo-1,3-thiazolidin-3-yl)butyl]piperazin-1-yl]pyridine-3-carbonitrile (CID 13059832) is 2-[4-[4-(2,4-dioxo-1,3-thiazolidin-3-yl)butyl]piperazin-1-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 2-[4-[4-(2,4-dioxo-1,3-thiazolidin-3-yl)butyl]piperazin-1-yl]pyridine-3-carbonitrile?
The canonical SMILES for 2-[4-[4-(2,4-dioxo-1,3-thiazolidin-3-yl)butyl]piperazin-1-yl]pyridine-3-carbonitrile is N#Cc1cccnc1N1CCN(CCCCN2C(=O)CSC2=O)CC1.
What is the InChIKey of 2-[4-[4-(2,4-dioxo-1,3-thiazolidin-3-yl)butyl]piperazin-1-yl]pyridine-3-carbonitrile?
The InChIKey is SAJRFAVYAIWUNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O2S/c18-12-14-4-3-5-19-16(14)21-10-8-20(9-11-21)6-1-2-7-22-15(23)13-25-17(22)24/h3-5H,1-2,6-11,13H2.
What are the key properties of 2-[4-[4-(2,4-dioxo-1,3-thiazolidin-3-yl)butyl]piperazin-1-yl]pyridine-3-carbonitrile?
2-[4-[4-(2,4-dioxo-1,3-thiazolidin-3-yl)butyl]piperazin-1-yl]pyridine-3-carbonitrile has a molecular weight of 359.46 g/mol, XLogP of 1.55, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(2,4-dioxo-1,3-thiazolidin-3-yl)butyl]piperazin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 13059832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).