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

C16H18N4S — CID 16662937

IUPAC2-methyl-4-[2-[2-(3-methylpiperidin-1-yl)pyrimidin-5-yl]ethynyl]-1,3-thiazole
SMILESCc1nc(C#Cc2cnc(N3CCCC(C)C3)nc2)cs1
InChIInChI=1S/C16H18N4S/c1-12-4-3-7-20(10-12)16-17-8-14(9-18-16)5-6-15-11-21-13(2)19-15/h8-9,11-12H,3-4,7,10H2,1-2H3
InChIKeyFBGBUEGTKNWRDU-UHFFFAOYSA-N
MW298.42 g/mol
LogP2.88
Rot. Bonds1

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

2-methyl-4-[2-[2-(3-methylpiperidin-1-yl)pyrimidin-5-yl]ethynyl]-1,3-thiazole (PubChem CID 16662937) has the molecular formula C16H18N4S and a molecular weight of 298.42 g/mol. Its IUPAC name is 2-methyl-4-[2-[2-(3-methylpiperidin-1-yl)pyrimidin-5-yl]ethynyl]-1,3-thiazole.

Molecular Properties

Compound Name2-methyl-4-[2-[2-(3-methylpiperidin-1-yl)pyrimidin-5-yl]ethynyl]-1,3-thiazole
PubChem CID16662937
Molecular FormulaC16H18N4S
Molecular Weight298.42 g/mol
Exact Mass298.13
IUPAC Name2-methyl-4-[2-[2-(3-methylpiperidin-1-yl)pyrimidin-5-yl]ethynyl]-1,3-thiazole
SMILESCc1nc(C#Cc2cnc(N3CCCC(C)C3)nc2)cs1
InChIInChI=1S/C16H18N4S/c1-12-4-3-7-20(10-12)16-17-8-14(9-18-16)5-6-15-11-21-13(2)19-15/h8-9,11-12H,3-4,7,10H2,1-2H3
InChIKeyFBGBUEGTKNWRDU-UHFFFAOYSA-N
XLogP2.88
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 ≤ 52.88
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-(3-methylpiperidin-1-yl)pyrimidin-5-yl]ethynyl]-1,3-thiazole?
The IUPAC name of 2-methyl-4-[2-[2-(3-methylpiperidin-1-yl)pyrimidin-5-yl]ethynyl]-1,3-thiazole (CID 16662937) is 2-methyl-4-[2-[2-(3-methylpiperidin-1-yl)pyrimidin-5-yl]ethynyl]-1,3-thiazole.
What is the SMILES notation for 2-methyl-4-[2-[2-(3-methylpiperidin-1-yl)pyrimidin-5-yl]ethynyl]-1,3-thiazole?
The canonical SMILES for 2-methyl-4-[2-[2-(3-methylpiperidin-1-yl)pyrimidin-5-yl]ethynyl]-1,3-thiazole is Cc1nc(C#Cc2cnc(N3CCCC(C)C3)nc2)cs1.
What is the InChIKey of 2-methyl-4-[2-[2-(3-methylpiperidin-1-yl)pyrimidin-5-yl]ethynyl]-1,3-thiazole?
The InChIKey is FBGBUEGTKNWRDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4S/c1-12-4-3-7-20(10-12)16-17-8-14(9-18-16)5-6-15-11-21-13(2)19-15/h8-9,11-12H,3-4,7,10H2,1-2H3.
What are the key properties of 2-methyl-4-[2-[2-(3-methylpiperidin-1-yl)pyrimidin-5-yl]ethynyl]-1,3-thiazole?
2-methyl-4-[2-[2-(3-methylpiperidin-1-yl)pyrimidin-5-yl]ethynyl]-1,3-thiazole has a molecular weight of 298.42 g/mol, XLogP of 2.88, 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-(3-methylpiperidin-1-yl)pyrimidin-5-yl]ethynyl]-1,3-thiazole is sourced from PubChem (CID 16662937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).