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

C20H25N5O2S — CID 177377638

IUPACN-[5-[[4-[2-(2-propan-2-yloxypyrimidin-5-yl)ethynyl]piperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide
SMILESCC(=O)Nc1ncc(CN2CCC(C#Cc3cnc(OC(C)C)nc3)CC2)s1
InChIInChI=1S/C20H25N5O2S/c1-14(2)27-19-21-10-17(11-22-19)5-4-16-6-8-25(9-7-16)13-18-12-23-20(28-18)24-15(3)26/h10-12,14,16H,6-9,13H2,1-3H3,(H,23,24,26)
InChIKeyVUJPFYQQOBGWFC-UHFFFAOYSA-N
MW399.52 g/mol
LogP2.94
Rot. Bonds5

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

N-[5-[[4-[2-(2-propan-2-yloxypyrimidin-5-yl)ethynyl]piperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide (PubChem CID 177377638) has the molecular formula C20H25N5O2S and a molecular weight of 399.52 g/mol. Its IUPAC name is N-[5-[[4-[2-(2-propan-2-yloxypyrimidin-5-yl)ethynyl]piperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[5-[[4-[2-(2-propan-2-yloxypyrimidin-5-yl)ethynyl]piperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide
PubChem CID177377638
Molecular FormulaC20H25N5O2S
Molecular Weight399.52 g/mol
Exact Mass399.17
IUPAC NameN-[5-[[4-[2-(2-propan-2-yloxypyrimidin-5-yl)ethynyl]piperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide
SMILESCC(=O)Nc1ncc(CN2CCC(C#Cc3cnc(OC(C)C)nc3)CC2)s1
InChIInChI=1S/C20H25N5O2S/c1-14(2)27-19-21-10-17(11-22-19)5-4-16-6-8-25(9-7-16)13-18-12-23-20(28-18)24-15(3)26/h10-12,14,16H,6-9,13H2,1-3H3,(H,23,24,26)
InChIKeyVUJPFYQQOBGWFC-UHFFFAOYSA-N
XLogP2.94
TPSA80.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.52
LogP ≤ 52.94
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-propan-2-yloxypyrimidin-5-yl)ethynyl]piperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide?
The IUPAC name of N-[5-[[4-[2-(2-propan-2-yloxypyrimidin-5-yl)ethynyl]piperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide (CID 177377638) is N-[5-[[4-[2-(2-propan-2-yloxypyrimidin-5-yl)ethynyl]piperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide.
What is the SMILES notation for N-[5-[[4-[2-(2-propan-2-yloxypyrimidin-5-yl)ethynyl]piperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide?
The canonical SMILES for N-[5-[[4-[2-(2-propan-2-yloxypyrimidin-5-yl)ethynyl]piperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide is CC(=O)Nc1ncc(CN2CCC(C#Cc3cnc(OC(C)C)nc3)CC2)s1.
What is the InChIKey of N-[5-[[4-[2-(2-propan-2-yloxypyrimidin-5-yl)ethynyl]piperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide?
The InChIKey is VUJPFYQQOBGWFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O2S/c1-14(2)27-19-21-10-17(11-22-19)5-4-16-6-8-25(9-7-16)13-18-12-23-20(28-18)24-15(3)26/h10-12,14,16H,6-9,13H2,1-3H3,(H,23,24,26).
What are the key properties of N-[5-[[4-[2-(2-propan-2-yloxypyrimidin-5-yl)ethynyl]piperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide?
N-[5-[[4-[2-(2-propan-2-yloxypyrimidin-5-yl)ethynyl]piperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide has a molecular weight of 399.52 g/mol, XLogP of 2.94, 5 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-propan-2-yloxypyrimidin-5-yl)ethynyl]piperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 177377638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).