N-[4-[2-(4-propan-2-yloxyphenoxy)-1,3-thiazol-4-yl]but-3-yn-2-yl]acetamide

C18H20N2O3S — CID 11674600

IUPACN-[4-[2-(4-propan-2-yloxyphenoxy)-1,3-thiazol-4-yl]but-3-yn-2-yl]acetamide
SMILESCC(=O)NC(C)C#Cc1csc(Oc2ccc(OC(C)C)cc2)n1
InChIInChI=1S/C18H20N2O3S/c1-12(2)22-16-7-9-17(10-8-16)23-18-20-15(11-24-18)6-5-13(3)19-14(4)21/h7-13H,1-4H3,(H,19,21)
InChIKeyOXQNTJKMKLZDCN-UHFFFAOYSA-N
MW344.44 g/mol
LogP3.60
Rot. Bonds5

About N-[4-[2-(4-propan-2-yloxyphenoxy)-1,3-thiazol-4-yl]but-3-yn-2-yl]acetamide

N-[4-[2-(4-propan-2-yloxyphenoxy)-1,3-thiazol-4-yl]but-3-yn-2-yl]acetamide (PubChem CID 11674600) has the molecular formula C18H20N2O3S and a molecular weight of 344.44 g/mol. Its IUPAC name is N-[4-[2-(4-propan-2-yloxyphenoxy)-1,3-thiazol-4-yl]but-3-yn-2-yl]acetamide.

Molecular Properties

Compound NameN-[4-[2-(4-propan-2-yloxyphenoxy)-1,3-thiazol-4-yl]but-3-yn-2-yl]acetamide
PubChem CID11674600
Molecular FormulaC18H20N2O3S
Molecular Weight344.44 g/mol
Exact Mass344.12
IUPAC NameN-[4-[2-(4-propan-2-yloxyphenoxy)-1,3-thiazol-4-yl]but-3-yn-2-yl]acetamide
SMILESCC(=O)NC(C)C#Cc1csc(Oc2ccc(OC(C)C)cc2)n1
InChIInChI=1S/C18H20N2O3S/c1-12(2)22-16-7-9-17(10-8-16)23-18-20-15(11-24-18)6-5-13(3)19-14(4)21/h7-13H,1-4H3,(H,19,21)
InChIKeyOXQNTJKMKLZDCN-UHFFFAOYSA-N
XLogP3.60
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 53.60
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-[4-[2-(4-propan-2-yloxyphenoxy)-1,3-thiazol-4-yl]but-3-yn-2-yl]acetamide?
The IUPAC name of N-[4-[2-(4-propan-2-yloxyphenoxy)-1,3-thiazol-4-yl]but-3-yn-2-yl]acetamide (CID 11674600) is N-[4-[2-(4-propan-2-yloxyphenoxy)-1,3-thiazol-4-yl]but-3-yn-2-yl]acetamide.
What is the SMILES notation for N-[4-[2-(4-propan-2-yloxyphenoxy)-1,3-thiazol-4-yl]but-3-yn-2-yl]acetamide?
The canonical SMILES for N-[4-[2-(4-propan-2-yloxyphenoxy)-1,3-thiazol-4-yl]but-3-yn-2-yl]acetamide is CC(=O)NC(C)C#Cc1csc(Oc2ccc(OC(C)C)cc2)n1.
What is the InChIKey of N-[4-[2-(4-propan-2-yloxyphenoxy)-1,3-thiazol-4-yl]but-3-yn-2-yl]acetamide?
The InChIKey is OXQNTJKMKLZDCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O3S/c1-12(2)22-16-7-9-17(10-8-16)23-18-20-15(11-24-18)6-5-13(3)19-14(4)21/h7-13H,1-4H3,(H,19,21).
What are the key properties of N-[4-[2-(4-propan-2-yloxyphenoxy)-1,3-thiazol-4-yl]but-3-yn-2-yl]acetamide?
N-[4-[2-(4-propan-2-yloxyphenoxy)-1,3-thiazol-4-yl]but-3-yn-2-yl]acetamide has a molecular weight of 344.44 g/mol, XLogP of 3.60, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(4-propan-2-yloxyphenoxy)-1,3-thiazol-4-yl]but-3-yn-2-yl]acetamide is sourced from PubChem (CID 11674600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).