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

C18H21N5O2S — CID 177377636

IUPACN-[5-[[4-[2-(2-methoxypyrimidin-5-yl)ethynyl]piperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide
SMILESCOc1ncc(C#CC2CCN(Cc3cnc(NC(C)=O)s3)CC2)cn1
InChIInChI=1S/C18H21N5O2S/c1-13(24)22-18-21-11-16(26-18)12-23-7-5-14(6-8-23)3-4-15-9-19-17(25-2)20-10-15/h9-11,14H,5-8,12H2,1-2H3,(H,21,22,24)
InChIKeyZSINBCSGIUCGCZ-UHFFFAOYSA-N
MW371.47 g/mol
LogP2.16
Rot. Bonds4

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

N-[5-[[4-[2-(2-methoxypyrimidin-5-yl)ethynyl]piperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide (PubChem CID 177377636) has the molecular formula C18H21N5O2S and a molecular weight of 371.47 g/mol. Its IUPAC name is N-[5-[[4-[2-(2-methoxypyrimidin-5-yl)ethynyl]piperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[5-[[4-[2-(2-methoxypyrimidin-5-yl)ethynyl]piperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide
PubChem CID177377636
Molecular FormulaC18H21N5O2S
Molecular Weight371.47 g/mol
Exact Mass371.14
IUPAC NameN-[5-[[4-[2-(2-methoxypyrimidin-5-yl)ethynyl]piperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide
SMILESCOc1ncc(C#CC2CCN(Cc3cnc(NC(C)=O)s3)CC2)cn1
InChIInChI=1S/C18H21N5O2S/c1-13(24)22-18-21-11-16(26-18)12-23-7-5-14(6-8-23)3-4-15-9-19-17(25-2)20-10-15/h9-11,14H,5-8,12H2,1-2H3,(H,21,22,24)
InChIKeyZSINBCSGIUCGCZ-UHFFFAOYSA-N
XLogP2.16
TPSA80.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.47
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(2-methoxypyrimidin-5-yl)ethynyl]piperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide?
The IUPAC name of N-[5-[[4-[2-(2-methoxypyrimidin-5-yl)ethynyl]piperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide (CID 177377636) is N-[5-[[4-[2-(2-methoxypyrimidin-5-yl)ethynyl]piperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide.
What is the SMILES notation for N-[5-[[4-[2-(2-methoxypyrimidin-5-yl)ethynyl]piperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide?
The canonical SMILES for N-[5-[[4-[2-(2-methoxypyrimidin-5-yl)ethynyl]piperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide is COc1ncc(C#CC2CCN(Cc3cnc(NC(C)=O)s3)CC2)cn1.
What is the InChIKey of N-[5-[[4-[2-(2-methoxypyrimidin-5-yl)ethynyl]piperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide?
The InChIKey is ZSINBCSGIUCGCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O2S/c1-13(24)22-18-21-11-16(26-18)12-23-7-5-14(6-8-23)3-4-15-9-19-17(25-2)20-10-15/h9-11,14H,5-8,12H2,1-2H3,(H,21,22,24).
What are the key properties of N-[5-[[4-[2-(2-methoxypyrimidin-5-yl)ethynyl]piperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide?
N-[5-[[4-[2-(2-methoxypyrimidin-5-yl)ethynyl]piperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide has a molecular weight of 371.47 g/mol, XLogP of 2.16, 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-methoxypyrimidin-5-yl)ethynyl]piperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 177377636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).