N-[5-[[4-[2-(5-methylpyrimidin-2-yl)ethynyl]piperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide

C18H21N5OS — CID 177377632

IUPACN-[5-[[4-[2-(5-methylpyrimidin-2-yl)ethynyl]piperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide
SMILESCC(=O)Nc1ncc(CN2CCC(C#Cc3ncc(C)cn3)CC2)s1
InChIInChI=1S/C18H21N5OS/c1-13-9-19-17(20-10-13)4-3-15-5-7-23(8-6-15)12-16-11-21-18(25-16)22-14(2)24/h9-11,15H,5-8,12H2,1-2H3,(H,21,22,24)
InChIKeyTTXNJSUWFWMPHR-UHFFFAOYSA-N
MW355.47 g/mol
LogP2.46
Rot. Bonds3

About N-[5-[[4-[2-(5-methylpyrimidin-2-yl)ethynyl]piperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide

N-[5-[[4-[2-(5-methylpyrimidin-2-yl)ethynyl]piperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide (PubChem CID 177377632) has the molecular formula C18H21N5OS and a molecular weight of 355.47 g/mol. Its IUPAC name is N-[5-[[4-[2-(5-methylpyrimidin-2-yl)ethynyl]piperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[5-[[4-[2-(5-methylpyrimidin-2-yl)ethynyl]piperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide
PubChem CID177377632
Molecular FormulaC18H21N5OS
Molecular Weight355.47 g/mol
Exact Mass355.15
IUPAC NameN-[5-[[4-[2-(5-methylpyrimidin-2-yl)ethynyl]piperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide
SMILESCC(=O)Nc1ncc(CN2CCC(C#Cc3ncc(C)cn3)CC2)s1
InChIInChI=1S/C18H21N5OS/c1-13-9-19-17(20-10-13)4-3-15-5-7-23(8-6-15)12-16-11-21-18(25-16)22-14(2)24/h9-11,15H,5-8,12H2,1-2H3,(H,21,22,24)
InChIKeyTTXNJSUWFWMPHR-UHFFFAOYSA-N
XLogP2.46
TPSA71.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.47
LogP ≤ 52.46
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 N-[5-[[4-[2-(5-methylpyrimidin-2-yl)ethynyl]piperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide?
The IUPAC name of N-[5-[[4-[2-(5-methylpyrimidin-2-yl)ethynyl]piperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide (CID 177377632) is N-[5-[[4-[2-(5-methylpyrimidin-2-yl)ethynyl]piperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide.
What is the SMILES notation for N-[5-[[4-[2-(5-methylpyrimidin-2-yl)ethynyl]piperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide?
The canonical SMILES for N-[5-[[4-[2-(5-methylpyrimidin-2-yl)ethynyl]piperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide is CC(=O)Nc1ncc(CN2CCC(C#Cc3ncc(C)cn3)CC2)s1.
What is the InChIKey of N-[5-[[4-[2-(5-methylpyrimidin-2-yl)ethynyl]piperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide?
The InChIKey is TTXNJSUWFWMPHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5OS/c1-13-9-19-17(20-10-13)4-3-15-5-7-23(8-6-15)12-16-11-21-18(25-16)22-14(2)24/h9-11,15H,5-8,12H2,1-2H3,(H,21,22,24).
What are the key properties of N-[5-[[4-[2-(5-methylpyrimidin-2-yl)ethynyl]piperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide?
N-[5-[[4-[2-(5-methylpyrimidin-2-yl)ethynyl]piperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide has a molecular weight of 355.47 g/mol, XLogP of 2.46, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[4-[2-(5-methylpyrimidin-2-yl)ethynyl]piperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 177377632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).