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

C18H21N5OS — CID 177377634

IUPACN-[5-[[4-[2-(2-methylpyrimidin-5-yl)ethynyl]piperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide
SMILESCC(=O)Nc1ncc(CN2CCC(C#Cc3cnc(C)nc3)CC2)s1
InChIInChI=1S/C18H21N5OS/c1-13-19-9-16(10-20-13)4-3-15-5-7-23(8-6-15)12-17-11-21-18(25-17)22-14(2)24/h9-11,15H,5-8,12H2,1-2H3,(H,21,22,24)
InChIKeyIBQCYHLSHJYSLG-UHFFFAOYSA-N
MW355.47 g/mol
LogP2.46
Rot. Bonds3

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

N-[5-[[4-[2-(2-methylpyrimidin-5-yl)ethynyl]piperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide (PubChem CID 177377634) has the molecular formula C18H21N5OS and a molecular weight of 355.47 g/mol. Its IUPAC name is N-[5-[[4-[2-(2-methylpyrimidin-5-yl)ethynyl]piperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[5-[[4-[2-(2-methylpyrimidin-5-yl)ethynyl]piperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide
PubChem CID177377634
Molecular FormulaC18H21N5OS
Molecular Weight355.47 g/mol
Exact Mass355.15
IUPAC NameN-[5-[[4-[2-(2-methylpyrimidin-5-yl)ethynyl]piperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide
SMILESCC(=O)Nc1ncc(CN2CCC(C#Cc3cnc(C)nc3)CC2)s1
InChIInChI=1S/C18H21N5OS/c1-13-19-9-16(10-20-13)4-3-15-5-7-23(8-6-15)12-17-11-21-18(25-17)22-14(2)24/h9-11,15H,5-8,12H2,1-2H3,(H,21,22,24)
InChIKeyIBQCYHLSHJYSLG-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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Related Compounds

8-[5-Methyl-2-(1,3-thiazol-2-ylamino)pyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-1-one
CID 162351870
US10913733, Example 15
CID 129251544
N-[5-[[3-(5-methylsulfanylpyrimidin-2-yl)-2-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]methyl]-1,3-thiazol-2-yl]acetamide
CID 146415222
1-[4-[2-Methyl-6-[(5-methyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]piperazin-1-yl]hex-5-yn-1-one
CID 156015233
N-[5-[[4-[2-(4-methylpyrimidin-2-yl)ethynyl]piperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide
CID 177377631
N-[5-[[4-[2-(5-methylpyrimidin-2-yl)ethynyl]piperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide
CID 177377632
N-[5-[[4-[2-(5-methoxypyrimidin-2-yl)ethynyl]piperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide
CID 177377635
N-[5-[[4-[2-(2-methoxypyrimidin-5-yl)ethynyl]piperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide
CID 177377636
N-[5-[[4-[2-(4-methoxypyrimidin-5-yl)ethynyl]piperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide
CID 177377637
N-[5-[[4-[2-(2-propan-2-yloxypyrimidin-5-yl)ethynyl]piperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide
CID 177377638
N-[5-[[4-[2-[2-(dimethylamino)pyrimidin-5-yl]ethynyl]piperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide
CID 177377639
N-[5-[[4-[2-(2-pyrrolidin-1-ylpyrimidin-5-yl)ethynyl]piperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide
CID 177377640

Frequently Asked Questions

What is the IUPAC name of N-[5-[[4-[2-(2-methylpyrimidin-5-yl)ethynyl]piperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide?
The IUPAC name of N-[5-[[4-[2-(2-methylpyrimidin-5-yl)ethynyl]piperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide (CID 177377634) is N-[5-[[4-[2-(2-methylpyrimidin-5-yl)ethynyl]piperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide.
What is the SMILES notation for N-[5-[[4-[2-(2-methylpyrimidin-5-yl)ethynyl]piperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide?
The canonical SMILES for N-[5-[[4-[2-(2-methylpyrimidin-5-yl)ethynyl]piperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide is CC(=O)Nc1ncc(CN2CCC(C#Cc3cnc(C)nc3)CC2)s1.
What is the InChIKey of N-[5-[[4-[2-(2-methylpyrimidin-5-yl)ethynyl]piperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide?
The InChIKey is IBQCYHLSHJYSLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5OS/c1-13-19-9-16(10-20-13)4-3-15-5-7-23(8-6-15)12-17-11-21-18(25-17)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-(2-methylpyrimidin-5-yl)ethynyl]piperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide?
N-[5-[[4-[2-(2-methylpyrimidin-5-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-(2-methylpyrimidin-5-yl)ethynyl]piperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 177377634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).