3-[5-[[3-(2-methylpiperidin-1-yl)azetidin-1-yl]methyl]thiophen-3-yl]prop-2-yn-1-ol

C17H24N2OS — CID 131909002

IUPAC3-[5-[[3-(2-methylpiperidin-1-yl)azetidin-1-yl]methyl]thiophen-3-yl]prop-2-yn-1-ol
SMILESCC1CCCCN1C1CN(Cc2cc(C#CCO)cs2)C1
InChIInChI=1S/C17H24N2OS/c1-14-5-2-3-7-19(14)16-10-18(11-16)12-17-9-15(13-21-17)6-4-8-20/h9,13-14,16,20H,2-3,5,7-8,10-12H2,1H3
InChIKeyAVBVBZGXFSTUJY-UHFFFAOYSA-N
MW304.46 g/mol
LogP2.15
Rot. Bonds3

About 3-[5-[[3-(2-methylpiperidin-1-yl)azetidin-1-yl]methyl]thiophen-3-yl]prop-2-yn-1-ol

3-[5-[[3-(2-methylpiperidin-1-yl)azetidin-1-yl]methyl]thiophen-3-yl]prop-2-yn-1-ol (PubChem CID 131909002) has the molecular formula C17H24N2OS and a molecular weight of 304.46 g/mol. Its IUPAC name is 3-[5-[[3-(2-methylpiperidin-1-yl)azetidin-1-yl]methyl]thiophen-3-yl]prop-2-yn-1-ol.

Molecular Properties

Compound Name3-[5-[[3-(2-methylpiperidin-1-yl)azetidin-1-yl]methyl]thiophen-3-yl]prop-2-yn-1-ol
PubChem CID131909002
Molecular FormulaC17H24N2OS
Molecular Weight304.46 g/mol
Exact Mass304.16
IUPAC Name3-[5-[[3-(2-methylpiperidin-1-yl)azetidin-1-yl]methyl]thiophen-3-yl]prop-2-yn-1-ol
SMILESCC1CCCCN1C1CN(Cc2cc(C#CCO)cs2)C1
InChIInChI=1S/C17H24N2OS/c1-14-5-2-3-7-19(14)16-10-18(11-16)12-17-9-15(13-21-17)6-4-8-20/h9,13-14,16,20H,2-3,5,7-8,10-12H2,1H3
InChIKeyAVBVBZGXFSTUJY-UHFFFAOYSA-N
XLogP2.15
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.46
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[5-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]thiophen-3-yl]prop-2-yn-1-ol
CID 79943133
3-[5-[[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]methyl]thiophen-3-yl]prop-2-yn-1-ol
CID 164636856
3-[5-[[2-(hydroxymethyl)morpholin-4-yl]methyl]thiophen-3-yl]prop-2-yn-1-ol
CID 81219294
2-methyl-1-[1-[[5-(piperidin-1-ylmethyl)thiophen-2-yl]methyl]azetidin-3-yl]piperidine
CID 91833528
3-[5-[(4-pyrrolidin-1-ylsulfonylpiperazin-1-yl)methyl]thiophen-3-yl]prop-2-yn-1-ol
CID 131907404
4-[5-[(4-methylazepan-1-yl)methyl]thiophen-3-yl]but-3-yn-1-ol
CID 55249794
3-[5-[[3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]thiophen-3-yl]prop-2-yn-1-ol
CID 131890979
(3R,4R)-1-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-4-morpholin-4-ylpiperidin-3-ol
CID 28768593
3-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-3-azabicyclo[3.2.1]octane-2,4-dione
CID 103552231
1-[[4-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]pyrrolidin-3-ol
CID 62942640
3-[5-[[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]methyl]thiophen-3-yl]prop-2-yn-1-ol
CID 131900463
(3S,4R)-1-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-4-(3-methylthiophen-2-yl)piperidin-3-ol
CID 50985347

Frequently Asked Questions

What is the IUPAC name of 3-[5-[[3-(2-methylpiperidin-1-yl)azetidin-1-yl]methyl]thiophen-3-yl]prop-2-yn-1-ol?
The IUPAC name of 3-[5-[[3-(2-methylpiperidin-1-yl)azetidin-1-yl]methyl]thiophen-3-yl]prop-2-yn-1-ol (CID 131909002) is 3-[5-[[3-(2-methylpiperidin-1-yl)azetidin-1-yl]methyl]thiophen-3-yl]prop-2-yn-1-ol.
What is the SMILES notation for 3-[5-[[3-(2-methylpiperidin-1-yl)azetidin-1-yl]methyl]thiophen-3-yl]prop-2-yn-1-ol?
The canonical SMILES for 3-[5-[[3-(2-methylpiperidin-1-yl)azetidin-1-yl]methyl]thiophen-3-yl]prop-2-yn-1-ol is CC1CCCCN1C1CN(Cc2cc(C#CCO)cs2)C1.
What is the InChIKey of 3-[5-[[3-(2-methylpiperidin-1-yl)azetidin-1-yl]methyl]thiophen-3-yl]prop-2-yn-1-ol?
The InChIKey is AVBVBZGXFSTUJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2OS/c1-14-5-2-3-7-19(14)16-10-18(11-16)12-17-9-15(13-21-17)6-4-8-20/h9,13-14,16,20H,2-3,5,7-8,10-12H2,1H3.
What are the key properties of 3-[5-[[3-(2-methylpiperidin-1-yl)azetidin-1-yl]methyl]thiophen-3-yl]prop-2-yn-1-ol?
3-[5-[[3-(2-methylpiperidin-1-yl)azetidin-1-yl]methyl]thiophen-3-yl]prop-2-yn-1-ol has a molecular weight of 304.46 g/mol, XLogP of 2.15, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[3-(2-methylpiperidin-1-yl)azetidin-1-yl]methyl]thiophen-3-yl]prop-2-yn-1-ol is sourced from PubChem (CID 131909002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).