2-methyl-4-[2-[2-(2-methylpiperidin-1-yl)pyrimidin-5-yl]ethynyl]-1,3-thiazole

C16H18N4S — CID 16662412

IUPAC2-methyl-4-[2-[2-(2-methylpiperidin-1-yl)pyrimidin-5-yl]ethynyl]-1,3-thiazole
SMILESCc1nc(C#Cc2cnc(N3CCCCC3C)nc2)cs1
InChIInChI=1S/C16H18N4S/c1-12-5-3-4-8-20(12)16-17-9-14(10-18-16)6-7-15-11-21-13(2)19-15/h9-12H,3-5,8H2,1-2H3
InChIKeyWDMWRVFJDRZXIU-UHFFFAOYSA-N
MW298.42 g/mol
LogP3.02
Rot. Bonds1

About 2-methyl-4-[2-[2-(2-methylpiperidin-1-yl)pyrimidin-5-yl]ethynyl]-1,3-thiazole

2-methyl-4-[2-[2-(2-methylpiperidin-1-yl)pyrimidin-5-yl]ethynyl]-1,3-thiazole (PubChem CID 16662412) has the molecular formula C16H18N4S and a molecular weight of 298.42 g/mol. Its IUPAC name is 2-methyl-4-[2-[2-(2-methylpiperidin-1-yl)pyrimidin-5-yl]ethynyl]-1,3-thiazole.

Molecular Properties

Compound Name2-methyl-4-[2-[2-(2-methylpiperidin-1-yl)pyrimidin-5-yl]ethynyl]-1,3-thiazole
PubChem CID16662412
Molecular FormulaC16H18N4S
Molecular Weight298.42 g/mol
Exact Mass298.13
IUPAC Name2-methyl-4-[2-[2-(2-methylpiperidin-1-yl)pyrimidin-5-yl]ethynyl]-1,3-thiazole
SMILESCc1nc(C#Cc2cnc(N3CCCCC3C)nc2)cs1
InChIInChI=1S/C16H18N4S/c1-12-5-3-4-8-20(12)16-17-9-14(10-18-16)6-7-15-11-21-13(2)19-15/h9-12H,3-5,8H2,1-2H3
InChIKeyWDMWRVFJDRZXIU-UHFFFAOYSA-N
XLogP3.02
TPSA41.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.42
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[2-[2-(2-methylpiperidin-1-yl)pyrimidin-5-yl]ethynyl]-1,3-thiazole?
The IUPAC name of 2-methyl-4-[2-[2-(2-methylpiperidin-1-yl)pyrimidin-5-yl]ethynyl]-1,3-thiazole (CID 16662412) is 2-methyl-4-[2-[2-(2-methylpiperidin-1-yl)pyrimidin-5-yl]ethynyl]-1,3-thiazole.
What is the SMILES notation for 2-methyl-4-[2-[2-(2-methylpiperidin-1-yl)pyrimidin-5-yl]ethynyl]-1,3-thiazole?
The canonical SMILES for 2-methyl-4-[2-[2-(2-methylpiperidin-1-yl)pyrimidin-5-yl]ethynyl]-1,3-thiazole is Cc1nc(C#Cc2cnc(N3CCCCC3C)nc2)cs1.
What is the InChIKey of 2-methyl-4-[2-[2-(2-methylpiperidin-1-yl)pyrimidin-5-yl]ethynyl]-1,3-thiazole?
The InChIKey is WDMWRVFJDRZXIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4S/c1-12-5-3-4-8-20(12)16-17-9-14(10-18-16)6-7-15-11-21-13(2)19-15/h9-12H,3-5,8H2,1-2H3.
What are the key properties of 2-methyl-4-[2-[2-(2-methylpiperidin-1-yl)pyrimidin-5-yl]ethynyl]-1,3-thiazole?
2-methyl-4-[2-[2-(2-methylpiperidin-1-yl)pyrimidin-5-yl]ethynyl]-1,3-thiazole has a molecular weight of 298.42 g/mol, XLogP of 3.02, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[2-[2-(2-methylpiperidin-1-yl)pyrimidin-5-yl]ethynyl]-1,3-thiazole is sourced from PubChem (CID 16662412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).