3-ethoxy-N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]propanamide

C12H16N2O3S — CID 55091740

IUPAC3-ethoxy-N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]propanamide
SMILESCCOCCC(=O)Nc1ncc(C#CCCO)s1
InChIInChI=1S/C12H16N2O3S/c1-2-17-8-6-11(16)14-12-13-9-10(18-12)5-3-4-7-15/h9,15H,2,4,6-8H2,1H3,(H,13,14,16)
InChIKeyHHVNSAFHSRVNTO-UHFFFAOYSA-N
MW268.34 g/mol
LogP1.24
Rot. Bonds6

About 3-ethoxy-N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]propanamide

3-ethoxy-N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]propanamide (PubChem CID 55091740) has the molecular formula C12H16N2O3S and a molecular weight of 268.34 g/mol. Its IUPAC name is 3-ethoxy-N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]propanamide.

Molecular Properties

Compound Name3-ethoxy-N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]propanamide
PubChem CID55091740
Molecular FormulaC12H16N2O3S
Molecular Weight268.34 g/mol
Exact Mass268.09
IUPAC Name3-ethoxy-N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]propanamide
SMILESCCOCCC(=O)Nc1ncc(C#CCCO)s1
InChIInChI=1S/C12H16N2O3S/c1-2-17-8-6-11(16)14-12-13-9-10(18-12)5-3-4-7-15/h9,15H,2,4,6-8H2,1H3,(H,13,14,16)
InChIKeyHHVNSAFHSRVNTO-UHFFFAOYSA-N
XLogP1.24
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.34
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]propanamide?
The IUPAC name of 3-ethoxy-N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]propanamide (CID 55091740) is 3-ethoxy-N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]propanamide.
What is the SMILES notation for 3-ethoxy-N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]propanamide?
The canonical SMILES for 3-ethoxy-N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]propanamide is CCOCCC(=O)Nc1ncc(C#CCCO)s1.
What is the InChIKey of 3-ethoxy-N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]propanamide?
The InChIKey is HHVNSAFHSRVNTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3S/c1-2-17-8-6-11(16)14-12-13-9-10(18-12)5-3-4-7-15/h9,15H,2,4,6-8H2,1H3,(H,13,14,16).
What are the key properties of 3-ethoxy-N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]propanamide?
3-ethoxy-N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]propanamide has a molecular weight of 268.34 g/mol, XLogP of 1.24, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]propanamide is sourced from PubChem (CID 55091740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).