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

C18H19FN4OS — CID 177377625

IUPACN-[5-[[4-[2-(4-fluoro-2-pyridinyl)ethynyl]piperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide
SMILESCC(=O)Nc1ncc(CN2CCC(C#Cc3cc(F)ccn3)CC2)s1
InChIInChI=1S/C18H19FN4OS/c1-13(24)22-18-21-11-17(25-18)12-23-8-5-14(6-9-23)2-3-16-10-15(19)4-7-20-16/h4,7,10-11,14H,5-6,8-9,12H2,1H3,(H,21,22,24)
InChIKeyQVMHDDDXLDQCHT-UHFFFAOYSA-N
MW358.44 g/mol
LogP2.90
Rot. Bonds3

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

N-[5-[[4-[2-(4-fluoro-2-pyridinyl)ethynyl]piperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide (PubChem CID 177377625) has the molecular formula C18H19FN4OS and a molecular weight of 358.44 g/mol. Its IUPAC name is N-[5-[[4-[2-(4-fluoro-2-pyridinyl)ethynyl]piperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[5-[[4-[2-(4-fluoro-2-pyridinyl)ethynyl]piperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide
PubChem CID177377625
Molecular FormulaC18H19FN4OS
Molecular Weight358.44 g/mol
Exact Mass358.13
IUPAC NameN-[5-[[4-[2-(4-fluoro-2-pyridinyl)ethynyl]piperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide
SMILESCC(=O)Nc1ncc(CN2CCC(C#Cc3cc(F)ccn3)CC2)s1
InChIInChI=1S/C18H19FN4OS/c1-13(24)22-18-21-11-17(25-18)12-23-8-5-14(6-9-23)2-3-16-10-15(19)4-7-20-16/h4,7,10-11,14H,5-6,8-9,12H2,1H3,(H,21,22,24)
InChIKeyQVMHDDDXLDQCHT-UHFFFAOYSA-N
XLogP2.90
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 52.90
H-Bond Donors ≤ 51
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-(4-fluoro-2-pyridinyl)ethynyl]piperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide?
The IUPAC name of N-[5-[[4-[2-(4-fluoro-2-pyridinyl)ethynyl]piperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide (CID 177377625) is N-[5-[[4-[2-(4-fluoro-2-pyridinyl)ethynyl]piperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide.
What is the SMILES notation for N-[5-[[4-[2-(4-fluoro-2-pyridinyl)ethynyl]piperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide?
The canonical SMILES for N-[5-[[4-[2-(4-fluoro-2-pyridinyl)ethynyl]piperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide is CC(=O)Nc1ncc(CN2CCC(C#Cc3cc(F)ccn3)CC2)s1.
What is the InChIKey of N-[5-[[4-[2-(4-fluoro-2-pyridinyl)ethynyl]piperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide?
The InChIKey is QVMHDDDXLDQCHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN4OS/c1-13(24)22-18-21-11-17(25-18)12-23-8-5-14(6-9-23)2-3-16-10-15(19)4-7-20-16/h4,7,10-11,14H,5-6,8-9,12H2,1H3,(H,21,22,24).
What are the key properties of N-[5-[[4-[2-(4-fluoro-2-pyridinyl)ethynyl]piperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide?
N-[5-[[4-[2-(4-fluoro-2-pyridinyl)ethynyl]piperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide has a molecular weight of 358.44 g/mol, XLogP of 2.90, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[4-[2-(4-fluoro-2-pyridinyl)ethynyl]piperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 177377625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).