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

C21H26N6OS — CID 177377640

IUPACN-[5-[[4-[2-(2-pyrrolidin-1-ylpyrimidin-5-yl)ethynyl]piperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide
SMILESCC(=O)Nc1ncc(CN2CCC(C#Cc3cnc(N4CCCC4)nc3)CC2)s1
InChIInChI=1S/C21H26N6OS/c1-16(28)25-21-24-14-19(29-21)15-26-10-6-17(7-11-26)4-5-18-12-22-20(23-13-18)27-8-2-3-9-27/h12-14,17H,2-3,6-11,15H2,1H3,(H,24,25,28)
InChIKeyMDFATNIUMQLSSF-UHFFFAOYSA-N
MW410.55 g/mol
LogP2.76
Rot. Bonds4

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

N-[5-[[4-[2-(2-pyrrolidin-1-ylpyrimidin-5-yl)ethynyl]piperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide (PubChem CID 177377640) has the molecular formula C21H26N6OS and a molecular weight of 410.55 g/mol. Its IUPAC name is N-[5-[[4-[2-(2-pyrrolidin-1-ylpyrimidin-5-yl)ethynyl]piperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[5-[[4-[2-(2-pyrrolidin-1-ylpyrimidin-5-yl)ethynyl]piperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide
PubChem CID177377640
Molecular FormulaC21H26N6OS
Molecular Weight410.55 g/mol
Exact Mass410.19
IUPAC NameN-[5-[[4-[2-(2-pyrrolidin-1-ylpyrimidin-5-yl)ethynyl]piperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide
SMILESCC(=O)Nc1ncc(CN2CCC(C#Cc3cnc(N4CCCC4)nc3)CC2)s1
InChIInChI=1S/C21H26N6OS/c1-16(28)25-21-24-14-19(29-21)15-26-10-6-17(7-11-26)4-5-18-12-22-20(23-13-18)27-8-2-3-9-27/h12-14,17H,2-3,6-11,15H2,1H3,(H,24,25,28)
InChIKeyMDFATNIUMQLSSF-UHFFFAOYSA-N
XLogP2.76
TPSA74.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.55
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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
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-(2-methylpyrimidin-5-yl)ethynyl]piperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide
CID 177377634
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-[5-(trifluoromethyl)pyrimidin-2-yl]ethynyl]piperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide
CID 177377642
N-[5-[[4-[2-[2-(trifluoromethyl)pyrimidin-5-yl]ethynyl]piperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide
CID 177377644

Frequently Asked Questions

What is the IUPAC name of N-[5-[[4-[2-(2-pyrrolidin-1-ylpyrimidin-5-yl)ethynyl]piperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide?
The IUPAC name of N-[5-[[4-[2-(2-pyrrolidin-1-ylpyrimidin-5-yl)ethynyl]piperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide (CID 177377640) is N-[5-[[4-[2-(2-pyrrolidin-1-ylpyrimidin-5-yl)ethynyl]piperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide.
What is the SMILES notation for N-[5-[[4-[2-(2-pyrrolidin-1-ylpyrimidin-5-yl)ethynyl]piperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide?
The canonical SMILES for N-[5-[[4-[2-(2-pyrrolidin-1-ylpyrimidin-5-yl)ethynyl]piperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide is CC(=O)Nc1ncc(CN2CCC(C#Cc3cnc(N4CCCC4)nc3)CC2)s1.
What is the InChIKey of N-[5-[[4-[2-(2-pyrrolidin-1-ylpyrimidin-5-yl)ethynyl]piperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide?
The InChIKey is MDFATNIUMQLSSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6OS/c1-16(28)25-21-24-14-19(29-21)15-26-10-6-17(7-11-26)4-5-18-12-22-20(23-13-18)27-8-2-3-9-27/h12-14,17H,2-3,6-11,15H2,1H3,(H,24,25,28).
What are the key properties of N-[5-[[4-[2-(2-pyrrolidin-1-ylpyrimidin-5-yl)ethynyl]piperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide?
N-[5-[[4-[2-(2-pyrrolidin-1-ylpyrimidin-5-yl)ethynyl]piperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide has a molecular weight of 410.55 g/mol, XLogP of 2.76, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[4-[2-(2-pyrrolidin-1-ylpyrimidin-5-yl)ethynyl]piperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 177377640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).