2-methyl-4-[5-[[methyl-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amino]methyl]thiophen-2-yl]but-3-yn-2-ol

C17H22N2OS2 — CID 131932004

IUPAC2-methyl-4-[5-[[methyl-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amino]methyl]thiophen-2-yl]but-3-yn-2-ol
SMILESCc1ncsc1CCN(C)Cc1ccc(C#CC(C)(C)O)s1
InChIInChI=1S/C17H22N2OS2/c1-13-16(21-12-18-13)8-10-19(4)11-15-6-5-14(22-15)7-9-17(2,3)20/h5-6,12,20H,8,10-11H2,1-4H3
InChIKeyILCLELHQWRAIMS-UHFFFAOYSA-N
MW334.51 g/mol
LogP3.31
Rot. Bonds5

About 2-methyl-4-[5-[[methyl-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amino]methyl]thiophen-2-yl]but-3-yn-2-ol

2-methyl-4-[5-[[methyl-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amino]methyl]thiophen-2-yl]but-3-yn-2-ol (PubChem CID 131932004) has the molecular formula C17H22N2OS2 and a molecular weight of 334.51 g/mol. Its IUPAC name is 2-methyl-4-[5-[[methyl-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amino]methyl]thiophen-2-yl]but-3-yn-2-ol.

Molecular Properties

Compound Name2-methyl-4-[5-[[methyl-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amino]methyl]thiophen-2-yl]but-3-yn-2-ol
PubChem CID131932004
Molecular FormulaC17H22N2OS2
Molecular Weight334.51 g/mol
Exact Mass334.12
IUPAC Name2-methyl-4-[5-[[methyl-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amino]methyl]thiophen-2-yl]but-3-yn-2-ol
SMILESCc1ncsc1CCN(C)Cc1ccc(C#CC(C)(C)O)s1
InChIInChI=1S/C17H22N2OS2/c1-13-16(21-12-18-13)8-10-19(4)11-15-6-5-14(22-15)7-9-17(2,3)20/h5-6,12,20H,8,10-11H2,1-4H3
InChIKeyILCLELHQWRAIMS-UHFFFAOYSA-N
XLogP3.31
TPSA36.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.51
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-2-(4-methyl-1,3-thiazol-5-yl)-N-[(4-methyl-1,3-thiazol-5-yl)methyl]ethanamine
CID 134709892
2-methyl-1-[methyl-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amino]propan-2-ol
CID 78998272
2-methyl-4-[5-[[methyl-[(5-methylfuran-2-yl)methyl]amino]methyl]thiophen-2-yl]but-3-yn-2-ol
CID 50982749
N-methyl-2-(4-methyl-1,3-thiazol-5-yl)-N-(pyridin-2-ylmethyl)ethanamine
CID 50975442
N-methyl-2-(4-methyl-1,3-thiazol-5-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]ethanamine
CID 131917349
4-[methyl-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amino]butan-2-ol
CID 115665735
4-[2-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]ethyl]aniline
CID 63843467
2,2-dimethyl-6-(4-methyl-1,3-thiazol-5-yl)hexan-3-one
CID 79428990
4-[5-[[2-hydroxyethyl-[(4-methylsulfanylphenyl)methyl]amino]methyl]thiophen-2-yl]-2-methylbut-3-yn-2-ol
CID 46998131
N-methyl-N-[(5-methyl-1H-imidazol-2-yl)methyl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-amine
CID 28641728
N-(4-fluoro-2-methylphenyl)-2-[methyl-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amino]acetamide
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2-(dimethylamino)-1-[5-(3-hydroxy-3-methylbut-1-ynyl)thiophen-2-yl]ethanone
CID 170895612

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[5-[[methyl-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amino]methyl]thiophen-2-yl]but-3-yn-2-ol?
The IUPAC name of 2-methyl-4-[5-[[methyl-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amino]methyl]thiophen-2-yl]but-3-yn-2-ol (CID 131932004) is 2-methyl-4-[5-[[methyl-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amino]methyl]thiophen-2-yl]but-3-yn-2-ol.
What is the SMILES notation for 2-methyl-4-[5-[[methyl-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amino]methyl]thiophen-2-yl]but-3-yn-2-ol?
The canonical SMILES for 2-methyl-4-[5-[[methyl-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amino]methyl]thiophen-2-yl]but-3-yn-2-ol is Cc1ncsc1CCN(C)Cc1ccc(C#CC(C)(C)O)s1.
What is the InChIKey of 2-methyl-4-[5-[[methyl-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amino]methyl]thiophen-2-yl]but-3-yn-2-ol?
The InChIKey is ILCLELHQWRAIMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2OS2/c1-13-16(21-12-18-13)8-10-19(4)11-15-6-5-14(22-15)7-9-17(2,3)20/h5-6,12,20H,8,10-11H2,1-4H3.
What are the key properties of 2-methyl-4-[5-[[methyl-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amino]methyl]thiophen-2-yl]but-3-yn-2-ol?
2-methyl-4-[5-[[methyl-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amino]methyl]thiophen-2-yl]but-3-yn-2-ol has a molecular weight of 334.51 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[5-[[methyl-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amino]methyl]thiophen-2-yl]but-3-yn-2-ol is sourced from PubChem (CID 131932004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).