2-[4-(4-formyl-1,3-thiazol-2-yl)piperidin-1-yl]acetonitrile

C11H13N3OS — CID 91252709

IUPAC2-[4-(4-formyl-1,3-thiazol-2-yl)piperidin-1-yl]acetonitrile
SMILESN#CCN1CCC(c2nc(C=O)cs2)CC1
InChIInChI=1S/C11H13N3OS/c12-3-6-14-4-1-9(2-5-14)11-13-10(7-15)8-16-11/h7-9H,1-2,4-6H2
InChIKeyFJNSGFKYOWGWRW-UHFFFAOYSA-N
MW235.31 g/mol
LogP1.66
Rot. Bonds3

About 2-[4-(4-formyl-1,3-thiazol-2-yl)piperidin-1-yl]acetonitrile

2-[4-(4-formyl-1,3-thiazol-2-yl)piperidin-1-yl]acetonitrile (PubChem CID 91252709) has the molecular formula C11H13N3OS and a molecular weight of 235.31 g/mol. Its IUPAC name is 2-[4-(4-formyl-1,3-thiazol-2-yl)piperidin-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[4-(4-formyl-1,3-thiazol-2-yl)piperidin-1-yl]acetonitrile
PubChem CID91252709
Molecular FormulaC11H13N3OS
Molecular Weight235.31 g/mol
Exact Mass235.08
IUPAC Name2-[4-(4-formyl-1,3-thiazol-2-yl)piperidin-1-yl]acetonitrile
SMILESN#CCN1CCC(c2nc(C=O)cs2)CC1
InChIInChI=1S/C11H13N3OS/c12-3-6-14-4-1-9(2-5-14)11-13-10(7-15)8-16-11/h7-9H,1-2,4-6H2
InChIKeyFJNSGFKYOWGWRW-UHFFFAOYSA-N
XLogP1.66
TPSA56.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.31
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-formyl-1,3-thiazol-2-yl)piperidin-1-yl]acetonitrile?
The IUPAC name of 2-[4-(4-formyl-1,3-thiazol-2-yl)piperidin-1-yl]acetonitrile (CID 91252709) is 2-[4-(4-formyl-1,3-thiazol-2-yl)piperidin-1-yl]acetonitrile.
What is the SMILES notation for 2-[4-(4-formyl-1,3-thiazol-2-yl)piperidin-1-yl]acetonitrile?
The canonical SMILES for 2-[4-(4-formyl-1,3-thiazol-2-yl)piperidin-1-yl]acetonitrile is N#CCN1CCC(c2nc(C=O)cs2)CC1.
What is the InChIKey of 2-[4-(4-formyl-1,3-thiazol-2-yl)piperidin-1-yl]acetonitrile?
The InChIKey is FJNSGFKYOWGWRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3OS/c12-3-6-14-4-1-9(2-5-14)11-13-10(7-15)8-16-11/h7-9H,1-2,4-6H2.
What are the key properties of 2-[4-(4-formyl-1,3-thiazol-2-yl)piperidin-1-yl]acetonitrile?
2-[4-(4-formyl-1,3-thiazol-2-yl)piperidin-1-yl]acetonitrile has a molecular weight of 235.31 g/mol, XLogP of 1.66, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-formyl-1,3-thiazol-2-yl)piperidin-1-yl]acetonitrile is sourced from PubChem (CID 91252709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).