N-[3-[2-(4-propan-2-yloxyphenoxy)-1,3-thiazol-5-yl]prop-2-ynyl]acetamide

C17H18N2O3S — CID 11587962

IUPACN-[3-[2-(4-propan-2-yloxyphenoxy)-1,3-thiazol-5-yl]prop-2-ynyl]acetamide
SMILESCC(=O)NCC#Cc1cnc(Oc2ccc(OC(C)C)cc2)s1
InChIInChI=1S/C17H18N2O3S/c1-12(2)21-14-6-8-15(9-7-14)22-17-19-11-16(23-17)5-4-10-18-13(3)20/h6-9,11-12H,10H2,1-3H3,(H,18,20)
InChIKeyOCTFOYVLLVCAJD-UHFFFAOYSA-N
MW330.41 g/mol
LogP3.21
Rot. Bonds5

About N-[3-[2-(4-propan-2-yloxyphenoxy)-1,3-thiazol-5-yl]prop-2-ynyl]acetamide

N-[3-[2-(4-propan-2-yloxyphenoxy)-1,3-thiazol-5-yl]prop-2-ynyl]acetamide (PubChem CID 11587962) has the molecular formula C17H18N2O3S and a molecular weight of 330.41 g/mol. Its IUPAC name is N-[3-[2-(4-propan-2-yloxyphenoxy)-1,3-thiazol-5-yl]prop-2-ynyl]acetamide.

Molecular Properties

Compound NameN-[3-[2-(4-propan-2-yloxyphenoxy)-1,3-thiazol-5-yl]prop-2-ynyl]acetamide
PubChem CID11587962
Molecular FormulaC17H18N2O3S
Molecular Weight330.41 g/mol
Exact Mass330.10
IUPAC NameN-[3-[2-(4-propan-2-yloxyphenoxy)-1,3-thiazol-5-yl]prop-2-ynyl]acetamide
SMILESCC(=O)NCC#Cc1cnc(Oc2ccc(OC(C)C)cc2)s1
InChIInChI=1S/C17H18N2O3S/c1-12(2)21-14-6-8-15(9-7-14)22-17-19-11-16(23-17)5-4-10-18-13(3)20/h6-9,11-12H,10H2,1-3H3,(H,18,20)
InChIKeyOCTFOYVLLVCAJD-UHFFFAOYSA-N
XLogP3.21
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 53.21
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-[3-[2-(4-propan-2-yloxyphenoxy)-1,3-thiazol-5-yl]prop-2-ynyl]acetamide?
The IUPAC name of N-[3-[2-(4-propan-2-yloxyphenoxy)-1,3-thiazol-5-yl]prop-2-ynyl]acetamide (CID 11587962) is N-[3-[2-(4-propan-2-yloxyphenoxy)-1,3-thiazol-5-yl]prop-2-ynyl]acetamide.
What is the SMILES notation for N-[3-[2-(4-propan-2-yloxyphenoxy)-1,3-thiazol-5-yl]prop-2-ynyl]acetamide?
The canonical SMILES for N-[3-[2-(4-propan-2-yloxyphenoxy)-1,3-thiazol-5-yl]prop-2-ynyl]acetamide is CC(=O)NCC#Cc1cnc(Oc2ccc(OC(C)C)cc2)s1.
What is the InChIKey of N-[3-[2-(4-propan-2-yloxyphenoxy)-1,3-thiazol-5-yl]prop-2-ynyl]acetamide?
The InChIKey is OCTFOYVLLVCAJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O3S/c1-12(2)21-14-6-8-15(9-7-14)22-17-19-11-16(23-17)5-4-10-18-13(3)20/h6-9,11-12H,10H2,1-3H3,(H,18,20).
What are the key properties of N-[3-[2-(4-propan-2-yloxyphenoxy)-1,3-thiazol-5-yl]prop-2-ynyl]acetamide?
N-[3-[2-(4-propan-2-yloxyphenoxy)-1,3-thiazol-5-yl]prop-2-ynyl]acetamide has a molecular weight of 330.41 g/mol, XLogP of 3.21, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(4-propan-2-yloxyphenoxy)-1,3-thiazol-5-yl]prop-2-ynyl]acetamide is sourced from PubChem (CID 11587962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).