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

C16H16N2O2S — CID 62389793

IUPACN-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]-2-(3-methylphenyl)acetamide
SMILESCc1cccc(CC(=O)Nc2ncc(C#CCCO)s2)c1
InChIInChI=1S/C16H16N2O2S/c1-12-5-4-6-13(9-12)10-15(20)18-16-17-11-14(21-16)7-2-3-8-19/h4-6,9,11,19H,3,8,10H2,1H3,(H,17,18,20)
InChIKeyYOTUMURRIBZLNK-UHFFFAOYSA-N
MW300.38 g/mol
LogP2.37
Rot. Bonds4

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

N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]-2-(3-methylphenyl)acetamide (PubChem CID 62389793) has the molecular formula C16H16N2O2S and a molecular weight of 300.38 g/mol. Its IUPAC name is N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]-2-(3-methylphenyl)acetamide.

Molecular Properties

Compound NameN-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]-2-(3-methylphenyl)acetamide
PubChem CID62389793
Molecular FormulaC16H16N2O2S
Molecular Weight300.38 g/mol
Exact Mass300.09
IUPAC NameN-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]-2-(3-methylphenyl)acetamide
SMILESCc1cccc(CC(=O)Nc2ncc(C#CCCO)s2)c1
InChIInChI=1S/C16H16N2O2S/c1-12-5-4-6-13(9-12)10-15(20)18-16-17-11-14(21-16)7-2-3-8-19/h4-6,9,11,19H,3,8,10H2,1H3,(H,17,18,20)
InChIKeyYOTUMURRIBZLNK-UHFFFAOYSA-N
XLogP2.37
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]-2-(3-methylphenyl)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]-2-(3-methylphenyl)acetamide?
The IUPAC name of N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]-2-(3-methylphenyl)acetamide (CID 62389793) is N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]-2-(3-methylphenyl)acetamide.
What is the SMILES notation for N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]-2-(3-methylphenyl)acetamide?
The canonical SMILES for N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]-2-(3-methylphenyl)acetamide is Cc1cccc(CC(=O)Nc2ncc(C#CCCO)s2)c1.
What is the InChIKey of N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]-2-(3-methylphenyl)acetamide?
The InChIKey is YOTUMURRIBZLNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O2S/c1-12-5-4-6-13(9-12)10-15(20)18-16-17-11-14(21-16)7-2-3-8-19/h4-6,9,11,19H,3,8,10H2,1H3,(H,17,18,20).
What are the key properties of N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]-2-(3-methylphenyl)acetamide?
N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]-2-(3-methylphenyl)acetamide has a molecular weight of 300.38 g/mol, XLogP of 2.37, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]-2-(3-methylphenyl)acetamide is sourced from PubChem (CID 62389793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).