4-chloro-2-(2-piperidin-4-yloxyethylamino)-1,3-thiazole-5-carbonitrile

C11H15ClN4OS — CID 106596018

IUPAC4-chloro-2-(2-piperidin-4-yloxyethylamino)-1,3-thiazole-5-carbonitrile
SMILESN#Cc1sc(NCCOC2CCNCC2)nc1Cl
InChIInChI=1S/C11H15ClN4OS/c12-10-9(7-13)18-11(16-10)15-5-6-17-8-1-3-14-4-2-8/h8,14H,1-6H2,(H,15,16)
InChIKeyXLNBUGQATTZLET-UHFFFAOYSA-N
MW286.79 g/mol
LogP1.85
Rot. Bonds5

About 4-chloro-2-(2-piperidin-4-yloxyethylamino)-1,3-thiazole-5-carbonitrile

4-chloro-2-(2-piperidin-4-yloxyethylamino)-1,3-thiazole-5-carbonitrile (PubChem CID 106596018) has the molecular formula C11H15ClN4OS and a molecular weight of 286.79 g/mol. Its IUPAC name is 4-chloro-2-(2-piperidin-4-yloxyethylamino)-1,3-thiazole-5-carbonitrile.

Molecular Properties

Compound Name4-chloro-2-(2-piperidin-4-yloxyethylamino)-1,3-thiazole-5-carbonitrile
PubChem CID106596018
Molecular FormulaC11H15ClN4OS
Molecular Weight286.79 g/mol
Exact Mass286.07
IUPAC Name4-chloro-2-(2-piperidin-4-yloxyethylamino)-1,3-thiazole-5-carbonitrile
SMILESN#Cc1sc(NCCOC2CCNCC2)nc1Cl
InChIInChI=1S/C11H15ClN4OS/c12-10-9(7-13)18-11(16-10)15-5-6-17-8-1-3-14-4-2-8/h8,14H,1-6H2,(H,15,16)
InChIKeyXLNBUGQATTZLET-UHFFFAOYSA-N
XLogP1.85
TPSA69.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.79
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(2-piperidin-4-yloxyethylamino)-1,3-thiazole-5-carbonitrile?
The IUPAC name of 4-chloro-2-(2-piperidin-4-yloxyethylamino)-1,3-thiazole-5-carbonitrile (CID 106596018) is 4-chloro-2-(2-piperidin-4-yloxyethylamino)-1,3-thiazole-5-carbonitrile.
What is the SMILES notation for 4-chloro-2-(2-piperidin-4-yloxyethylamino)-1,3-thiazole-5-carbonitrile?
The canonical SMILES for 4-chloro-2-(2-piperidin-4-yloxyethylamino)-1,3-thiazole-5-carbonitrile is N#Cc1sc(NCCOC2CCNCC2)nc1Cl.
What is the InChIKey of 4-chloro-2-(2-piperidin-4-yloxyethylamino)-1,3-thiazole-5-carbonitrile?
The InChIKey is XLNBUGQATTZLET-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClN4OS/c12-10-9(7-13)18-11(16-10)15-5-6-17-8-1-3-14-4-2-8/h8,14H,1-6H2,(H,15,16).
What are the key properties of 4-chloro-2-(2-piperidin-4-yloxyethylamino)-1,3-thiazole-5-carbonitrile?
4-chloro-2-(2-piperidin-4-yloxyethylamino)-1,3-thiazole-5-carbonitrile has a molecular weight of 286.79 g/mol, XLogP of 1.85, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(2-piperidin-4-yloxyethylamino)-1,3-thiazole-5-carbonitrile is sourced from PubChem (CID 106596018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).