4-[[4-(5-formyl-1,3-thiazol-2-yl)piperazin-1-yl]methyl]benzonitrile

C16H16N4OS — CID 88990060

IUPAC4-[[4-(5-formyl-1,3-thiazol-2-yl)piperazin-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(CN2CCN(c3ncc(C=O)s3)CC2)cc1
InChIInChI=1S/C16H16N4OS/c17-9-13-1-3-14(4-2-13)11-19-5-7-20(8-6-19)16-18-10-15(12-21)22-16/h1-4,10,12H,5-8,11H2
InChIKeyLOBLSOACRVOXAJ-UHFFFAOYSA-N
MW312.40 g/mol
LogP2.15
Rot. Bonds4

About 4-[[4-(5-formyl-1,3-thiazol-2-yl)piperazin-1-yl]methyl]benzonitrile

4-[[4-(5-formyl-1,3-thiazol-2-yl)piperazin-1-yl]methyl]benzonitrile (PubChem CID 88990060) has the molecular formula C16H16N4OS and a molecular weight of 312.40 g/mol. Its IUPAC name is 4-[[4-(5-formyl-1,3-thiazol-2-yl)piperazin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[4-(5-formyl-1,3-thiazol-2-yl)piperazin-1-yl]methyl]benzonitrile
PubChem CID88990060
Molecular FormulaC16H16N4OS
Molecular Weight312.40 g/mol
Exact Mass312.10
IUPAC Name4-[[4-(5-formyl-1,3-thiazol-2-yl)piperazin-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(CN2CCN(c3ncc(C=O)s3)CC2)cc1
InChIInChI=1S/C16H16N4OS/c17-9-13-1-3-14(4-2-13)11-19-5-7-20(8-6-19)16-18-10-15(12-21)22-16/h1-4,10,12H,5-8,11H2
InChIKeyLOBLSOACRVOXAJ-UHFFFAOYSA-N
XLogP2.15
TPSA60.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.40
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(5-formyl-1,3-thiazol-2-yl)piperazin-1-yl]methyl]benzonitrile?
The IUPAC name of 4-[[4-(5-formyl-1,3-thiazol-2-yl)piperazin-1-yl]methyl]benzonitrile (CID 88990060) is 4-[[4-(5-formyl-1,3-thiazol-2-yl)piperazin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[4-(5-formyl-1,3-thiazol-2-yl)piperazin-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[4-(5-formyl-1,3-thiazol-2-yl)piperazin-1-yl]methyl]benzonitrile is N#Cc1ccc(CN2CCN(c3ncc(C=O)s3)CC2)cc1.
What is the InChIKey of 4-[[4-(5-formyl-1,3-thiazol-2-yl)piperazin-1-yl]methyl]benzonitrile?
The InChIKey is LOBLSOACRVOXAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4OS/c17-9-13-1-3-14(4-2-13)11-19-5-7-20(8-6-19)16-18-10-15(12-21)22-16/h1-4,10,12H,5-8,11H2.
What are the key properties of 4-[[4-(5-formyl-1,3-thiazol-2-yl)piperazin-1-yl]methyl]benzonitrile?
4-[[4-(5-formyl-1,3-thiazol-2-yl)piperazin-1-yl]methyl]benzonitrile has a molecular weight of 312.40 g/mol, XLogP of 2.15, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(5-formyl-1,3-thiazol-2-yl)piperazin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 88990060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).