[1-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyrimidin-2-yl]piperidin-3-yl]methanol

C16H18N4OS — CID 16662330

IUPAC[1-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyrimidin-2-yl]piperidin-3-yl]methanol
SMILESCc1nc(C#Cc2cnc(N3CCCC(CO)C3)nc2)cs1
InChIInChI=1S/C16H18N4OS/c1-12-19-15(11-22-12)5-4-13-7-17-16(18-8-13)20-6-2-3-14(9-20)10-21/h7-8,11,14,21H,2-3,6,9-10H2,1H3
InChIKeyGXPPUYCACFFBRB-UHFFFAOYSA-N
MW314.41 g/mol
LogP1.85
Rot. Bonds2

About [1-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyrimidin-2-yl]piperidin-3-yl]methanol

[1-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyrimidin-2-yl]piperidin-3-yl]methanol (PubChem CID 16662330) has the molecular formula C16H18N4OS and a molecular weight of 314.41 g/mol. Its IUPAC name is [1-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyrimidin-2-yl]piperidin-3-yl]methanol.

Molecular Properties

Compound Name[1-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyrimidin-2-yl]piperidin-3-yl]methanol
PubChem CID16662330
Molecular FormulaC16H18N4OS
Molecular Weight314.41 g/mol
Exact Mass314.12
IUPAC Name[1-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyrimidin-2-yl]piperidin-3-yl]methanol
SMILESCc1nc(C#Cc2cnc(N3CCCC(CO)C3)nc2)cs1
InChIInChI=1S/C16H18N4OS/c1-12-19-15(11-22-12)5-4-13-7-17-16(18-8-13)20-6-2-3-14(9-20)10-21/h7-8,11,14,21H,2-3,6,9-10H2,1H3
InChIKeyGXPPUYCACFFBRB-UHFFFAOYSA-N
XLogP1.85
TPSA62.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 [1-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyrimidin-2-yl]piperidin-3-yl]methanol?
The IUPAC name of [1-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyrimidin-2-yl]piperidin-3-yl]methanol (CID 16662330) is [1-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyrimidin-2-yl]piperidin-3-yl]methanol.
What is the SMILES notation for [1-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyrimidin-2-yl]piperidin-3-yl]methanol?
The canonical SMILES for [1-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyrimidin-2-yl]piperidin-3-yl]methanol is Cc1nc(C#Cc2cnc(N3CCCC(CO)C3)nc2)cs1.
What is the InChIKey of [1-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyrimidin-2-yl]piperidin-3-yl]methanol?
The InChIKey is GXPPUYCACFFBRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4OS/c1-12-19-15(11-22-12)5-4-13-7-17-16(18-8-13)20-6-2-3-14(9-20)10-21/h7-8,11,14,21H,2-3,6,9-10H2,1H3.
What are the key properties of [1-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyrimidin-2-yl]piperidin-3-yl]methanol?
[1-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyrimidin-2-yl]piperidin-3-yl]methanol has a molecular weight of 314.41 g/mol, XLogP of 1.85, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyrimidin-2-yl]piperidin-3-yl]methanol is sourced from PubChem (CID 16662330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).