4-[5-[(4-ethyl-4-methylpiperidin-1-yl)methyl]thiophen-3-yl]but-3-yn-1-ol

C17H25NOS — CID 63159381

IUPAC4-[5-[(4-ethyl-4-methylpiperidin-1-yl)methyl]thiophen-3-yl]but-3-yn-1-ol
SMILESCCC1(C)CCN(Cc2cc(C#CCCO)cs2)CC1
InChIInChI=1S/C17H25NOS/c1-3-17(2)7-9-18(10-8-17)13-16-12-15(14-20-16)6-4-5-11-19/h12,14,19H,3,5,7-11,13H2,1-2H3
InChIKeyKMMJFXKLYRGXOE-UHFFFAOYSA-N
MW291.46 g/mol
LogP3.49
Rot. Bonds4

About 4-[5-[(4-ethyl-4-methylpiperidin-1-yl)methyl]thiophen-3-yl]but-3-yn-1-ol

4-[5-[(4-ethyl-4-methylpiperidin-1-yl)methyl]thiophen-3-yl]but-3-yn-1-ol (PubChem CID 63159381) has the molecular formula C17H25NOS and a molecular weight of 291.46 g/mol. Its IUPAC name is 4-[5-[(4-ethyl-4-methylpiperidin-1-yl)methyl]thiophen-3-yl]but-3-yn-1-ol.

Molecular Properties

Compound Name4-[5-[(4-ethyl-4-methylpiperidin-1-yl)methyl]thiophen-3-yl]but-3-yn-1-ol
PubChem CID63159381
Molecular FormulaC17H25NOS
Molecular Weight291.46 g/mol
Exact Mass291.17
IUPAC Name4-[5-[(4-ethyl-4-methylpiperidin-1-yl)methyl]thiophen-3-yl]but-3-yn-1-ol
SMILESCCC1(C)CCN(Cc2cc(C#CCCO)cs2)CC1
InChIInChI=1S/C17H25NOS/c1-3-17(2)7-9-18(10-8-17)13-16-12-15(14-20-16)6-4-5-11-19/h12,14,19H,3,5,7-11,13H2,1-2H3
InChIKeyKMMJFXKLYRGXOE-UHFFFAOYSA-N
XLogP3.49
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.46
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(5-{[(2-Azepan-1-ylethyl)(methyl)amino]methyl}-3-thienyl)prop-2-yn-1-ol
CID 131908500
3-[5-({Methyl[(3-methyl-2-thienyl)methyl]amino}methyl)-3-thienyl]prop-2-yn-1-ol
CID 132424796
2-[4-[(3-Methylthiophen-2-yl)methyl]piperazin-1-yl]ethanol
CID 779464
[1-[(3-Methylthiophen-2-yl)methyl]piperidin-2-yl]methanol
CID 2843228
3-[5-(3,9-Diazaspiro[5.6]dodec-9-ylmethyl)-3-thienyl]prop-2-yn-1-ol
CID 56708738
[1-[(3-Methyl-2-thienyl)methyl]-4-(pyrrolidin-1-ylmethyl)piperidin-4-yl]methanol
CID 91777986
3-(5-{[7-(4-Fluorobenzyl)-2,7-diazaspiro[4.5]dec-2-yl]methyl}-3-thienyl)-2-propyn-1-ol
CID 45197267
3-(5-{[(3-Phenylprop-2-yn-1-yl)(propyl)amino]methyl}-3-thienyl)prop-2-yn-1-ol
CID 46988663
3-[5-({Isobutyl[(3-methyl-2-thienyl)methyl]amino}methyl)-2-thienyl]prop-2-yn-1-ol
CID 46995034
3-[5-[[[(2S)-butan-2-yl]-(thiophen-3-ylmethyl)amino]methyl]thiophen-3-yl]prop-2-yn-1-ol
CID 52381383
3-[5-[[[(2S)-butan-2-yl]-(3-phenylprop-2-ynyl)amino]methyl]thiophen-2-yl]prop-2-yn-1-ol
CID 52399213
[1-[(2,5-Dimethylthiophen-3-yl)methyl]piperidin-4-yl]methanol
CID 99841246

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(4-ethyl-4-methylpiperidin-1-yl)methyl]thiophen-3-yl]but-3-yn-1-ol?
The IUPAC name of 4-[5-[(4-ethyl-4-methylpiperidin-1-yl)methyl]thiophen-3-yl]but-3-yn-1-ol (CID 63159381) is 4-[5-[(4-ethyl-4-methylpiperidin-1-yl)methyl]thiophen-3-yl]but-3-yn-1-ol.
What is the SMILES notation for 4-[5-[(4-ethyl-4-methylpiperidin-1-yl)methyl]thiophen-3-yl]but-3-yn-1-ol?
The canonical SMILES for 4-[5-[(4-ethyl-4-methylpiperidin-1-yl)methyl]thiophen-3-yl]but-3-yn-1-ol is CCC1(C)CCN(Cc2cc(C#CCCO)cs2)CC1.
What is the InChIKey of 4-[5-[(4-ethyl-4-methylpiperidin-1-yl)methyl]thiophen-3-yl]but-3-yn-1-ol?
The InChIKey is KMMJFXKLYRGXOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NOS/c1-3-17(2)7-9-18(10-8-17)13-16-12-15(14-20-16)6-4-5-11-19/h12,14,19H,3,5,7-11,13H2,1-2H3.
What are the key properties of 4-[5-[(4-ethyl-4-methylpiperidin-1-yl)methyl]thiophen-3-yl]but-3-yn-1-ol?
4-[5-[(4-ethyl-4-methylpiperidin-1-yl)methyl]thiophen-3-yl]but-3-yn-1-ol has a molecular weight of 291.46 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(4-ethyl-4-methylpiperidin-1-yl)methyl]thiophen-3-yl]but-3-yn-1-ol is sourced from PubChem (CID 63159381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).