[3-[[4-(2-methylpropyl)triazol-1-yl]methyl]piperidin-1-yl]-(1,3-thiazol-4-yl)methanone

C16H23N5OS — CID 45253276

IUPAC[3-[[4-(2-methylpropyl)triazol-1-yl]methyl]piperidin-1-yl]-(1,3-thiazol-4-yl)methanone
SMILESCC(C)Cc1cn(CC2CCCN(C(=O)c3cscn3)C2)nn1
InChIInChI=1S/C16H23N5OS/c1-12(2)6-14-9-21(19-18-14)8-13-4-3-5-20(7-13)16(22)15-10-23-11-17-15/h9-13H,3-8H2,1-2H3
InChIKeyLJFGWNCGFHBAPH-UHFFFAOYSA-N
MW333.46 g/mol
LogP2.49
Rot. Bonds5

About [3-[[4-(2-methylpropyl)triazol-1-yl]methyl]piperidin-1-yl]-(1,3-thiazol-4-yl)methanone

[3-[[4-(2-methylpropyl)triazol-1-yl]methyl]piperidin-1-yl]-(1,3-thiazol-4-yl)methanone (PubChem CID 45253276) has the molecular formula C16H23N5OS and a molecular weight of 333.46 g/mol. Its IUPAC name is [3-[[4-(2-methylpropyl)triazol-1-yl]methyl]piperidin-1-yl]-(1,3-thiazol-4-yl)methanone.

Molecular Properties

Compound Name[3-[[4-(2-methylpropyl)triazol-1-yl]methyl]piperidin-1-yl]-(1,3-thiazol-4-yl)methanone
PubChem CID45253276
Molecular FormulaC16H23N5OS
Molecular Weight333.46 g/mol
Exact Mass333.16
IUPAC Name[3-[[4-(2-methylpropyl)triazol-1-yl]methyl]piperidin-1-yl]-(1,3-thiazol-4-yl)methanone
SMILESCC(C)Cc1cn(CC2CCCN(C(=O)c3cscn3)C2)nn1
InChIInChI=1S/C16H23N5OS/c1-12(2)6-14-9-21(19-18-14)8-13-4-3-5-20(7-13)16(22)15-10-23-11-17-15/h9-13H,3-8H2,1-2H3
InChIKeyLJFGWNCGFHBAPH-UHFFFAOYSA-N
XLogP2.49
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.46
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3-[[4-(2-methylpropyl)triazol-1-yl]methyl]piperidin-1-yl]-(1,3-thiazol-4-yl)methanone?
The IUPAC name of [3-[[4-(2-methylpropyl)triazol-1-yl]methyl]piperidin-1-yl]-(1,3-thiazol-4-yl)methanone (CID 45253276) is [3-[[4-(2-methylpropyl)triazol-1-yl]methyl]piperidin-1-yl]-(1,3-thiazol-4-yl)methanone.
What is the SMILES notation for [3-[[4-(2-methylpropyl)triazol-1-yl]methyl]piperidin-1-yl]-(1,3-thiazol-4-yl)methanone?
The canonical SMILES for [3-[[4-(2-methylpropyl)triazol-1-yl]methyl]piperidin-1-yl]-(1,3-thiazol-4-yl)methanone is CC(C)Cc1cn(CC2CCCN(C(=O)c3cscn3)C2)nn1.
What is the InChIKey of [3-[[4-(2-methylpropyl)triazol-1-yl]methyl]piperidin-1-yl]-(1,3-thiazol-4-yl)methanone?
The InChIKey is LJFGWNCGFHBAPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5OS/c1-12(2)6-14-9-21(19-18-14)8-13-4-3-5-20(7-13)16(22)15-10-23-11-17-15/h9-13H,3-8H2,1-2H3.
What are the key properties of [3-[[4-(2-methylpropyl)triazol-1-yl]methyl]piperidin-1-yl]-(1,3-thiazol-4-yl)methanone?
[3-[[4-(2-methylpropyl)triazol-1-yl]methyl]piperidin-1-yl]-(1,3-thiazol-4-yl)methanone has a molecular weight of 333.46 g/mol, XLogP of 2.49, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[4-(2-methylpropyl)triazol-1-yl]methyl]piperidin-1-yl]-(1,3-thiazol-4-yl)methanone is sourced from PubChem (CID 45253276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).