N-[5-[[4-[2-(1,2,3,4-tetrahydroquinolin-7-yl)ethynyl]piperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide

C22H26N4OS — CID 177377664

IUPACN-[5-[[4-[2-(1,2,3,4-tetrahydroquinolin-7-yl)ethynyl]piperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide
SMILESCC(=O)Nc1ncc(CN2CCC(C#Cc3ccc4c(c3)NCCC4)CC2)s1
InChIInChI=1S/C22H26N4OS/c1-16(27)25-22-24-14-20(28-22)15-26-11-8-17(9-12-26)4-5-18-6-7-19-3-2-10-23-21(19)13-18/h6-7,13-14,17,23H,2-3,8-12,15H2,1H3,(H,24,25,27)
InChIKeyGJVKGOTYFZOFPT-UHFFFAOYSA-N
MW394.54 g/mol
LogP3.72
Rot. Bonds3

About N-[5-[[4-[2-(1,2,3,4-tetrahydroquinolin-7-yl)ethynyl]piperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide

N-[5-[[4-[2-(1,2,3,4-tetrahydroquinolin-7-yl)ethynyl]piperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide (PubChem CID 177377664) has the molecular formula C22H26N4OS and a molecular weight of 394.54 g/mol. Its IUPAC name is N-[5-[[4-[2-(1,2,3,4-tetrahydroquinolin-7-yl)ethynyl]piperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[5-[[4-[2-(1,2,3,4-tetrahydroquinolin-7-yl)ethynyl]piperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide
PubChem CID177377664
Molecular FormulaC22H26N4OS
Molecular Weight394.54 g/mol
Exact Mass394.18
IUPAC NameN-[5-[[4-[2-(1,2,3,4-tetrahydroquinolin-7-yl)ethynyl]piperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide
SMILESCC(=O)Nc1ncc(CN2CCC(C#Cc3ccc4c(c3)NCCC4)CC2)s1
InChIInChI=1S/C22H26N4OS/c1-16(27)25-22-24-14-20(28-22)15-26-11-8-17(9-12-26)4-5-18-6-7-19-3-2-10-23-21(19)13-18/h6-7,13-14,17,23H,2-3,8-12,15H2,1H3,(H,24,25,27)
InChIKeyGJVKGOTYFZOFPT-UHFFFAOYSA-N
XLogP3.72
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.54
LogP ≤ 53.72
H-Bond Donors ≤ 52
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 N-[5-[[4-[2-(1,2,3,4-tetrahydroquinolin-7-yl)ethynyl]piperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide?
The IUPAC name of N-[5-[[4-[2-(1,2,3,4-tetrahydroquinolin-7-yl)ethynyl]piperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide (CID 177377664) is N-[5-[[4-[2-(1,2,3,4-tetrahydroquinolin-7-yl)ethynyl]piperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide.
What is the SMILES notation for N-[5-[[4-[2-(1,2,3,4-tetrahydroquinolin-7-yl)ethynyl]piperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide?
The canonical SMILES for N-[5-[[4-[2-(1,2,3,4-tetrahydroquinolin-7-yl)ethynyl]piperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide is CC(=O)Nc1ncc(CN2CCC(C#Cc3ccc4c(c3)NCCC4)CC2)s1.
What is the InChIKey of N-[5-[[4-[2-(1,2,3,4-tetrahydroquinolin-7-yl)ethynyl]piperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide?
The InChIKey is GJVKGOTYFZOFPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4OS/c1-16(27)25-22-24-14-20(28-22)15-26-11-8-17(9-12-26)4-5-18-6-7-19-3-2-10-23-21(19)13-18/h6-7,13-14,17,23H,2-3,8-12,15H2,1H3,(H,24,25,27).
What are the key properties of N-[5-[[4-[2-(1,2,3,4-tetrahydroquinolin-7-yl)ethynyl]piperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide?
N-[5-[[4-[2-(1,2,3,4-tetrahydroquinolin-7-yl)ethynyl]piperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide has a molecular weight of 394.54 g/mol, XLogP of 3.72, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[4-[2-(1,2,3,4-tetrahydroquinolin-7-yl)ethynyl]piperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 177377664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).