3-[5-[[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]methyl]thiophen-3-yl]prop-2-yn-1-ol

C17H22N4OS — CID 131900463

IUPAC3-[5-[[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]methyl]thiophen-3-yl]prop-2-yn-1-ol
SMILESCn1ccnc1CN1CCN(Cc2cc(C#CCO)cs2)CC1
InChIInChI=1S/C17H22N4OS/c1-19-5-4-18-17(19)13-21-8-6-20(7-9-21)12-16-11-15(14-23-16)3-2-10-22/h4-5,11,14,22H,6-10,12-13H2,1H3
InChIKeyFSBPIDIQVIQLQQ-UHFFFAOYSA-N
MW330.46 g/mol
LogP1.14
Rot. Bonds4

About 3-[5-[[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]methyl]thiophen-3-yl]prop-2-yn-1-ol

3-[5-[[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]methyl]thiophen-3-yl]prop-2-yn-1-ol (PubChem CID 131900463) has the molecular formula C17H22N4OS and a molecular weight of 330.46 g/mol. Its IUPAC name is 3-[5-[[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]methyl]thiophen-3-yl]prop-2-yn-1-ol.

Molecular Properties

Compound Name3-[5-[[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]methyl]thiophen-3-yl]prop-2-yn-1-ol
PubChem CID131900463
Molecular FormulaC17H22N4OS
Molecular Weight330.46 g/mol
Exact Mass330.15
IUPAC Name3-[5-[[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]methyl]thiophen-3-yl]prop-2-yn-1-ol
SMILESCn1ccnc1CN1CCN(Cc2cc(C#CCO)cs2)CC1
InChIInChI=1S/C17H22N4OS/c1-19-5-4-18-17(19)13-21-8-6-20(7-9-21)12-16-11-15(14-23-16)3-2-10-22/h4-5,11,14,22H,6-10,12-13H2,1H3
InChIKeyFSBPIDIQVIQLQQ-UHFFFAOYSA-N
XLogP1.14
TPSA44.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.46
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[5-[[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]methyl]thiophen-3-yl]prop-2-yn-1-ol
CID 164636856
3-[5-[[3-(2-methylpiperidin-1-yl)azetidin-1-yl]methyl]thiophen-3-yl]prop-2-yn-1-ol
CID 131909002
3-[5-[[2-(hydroxymethyl)morpholin-4-yl]methyl]thiophen-3-yl]prop-2-yn-1-ol
CID 81219294
(3R,4R)-1-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrolidin-3-ol
CID 133131233
(3S,4R)-1-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-ol
CID 134696202
4-[[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]methyl]benzonitrile
CID 51260467
4-ethyl-2-methyl-6-[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]pyrimidine
CID 133460505
1-[(1-methylimidazol-2-yl)methyl]piperidine-4-carboxylic acid
CID 42961844
2-[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]-1-piperidin-1-ylethanone
CID 56885339
1-[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]-3-morpholin-4-ylpropan-2-ol
CID 154737586
1-[(1-methylimidazol-2-yl)methyl]-4-[(5-methylsulfanylthiophen-2-yl)methyl]-1,4-diazepane
CID 3865678
1-(1-adamantyl)-4-[(1-methylimidazol-2-yl)methyl]piperazine
CID 70755285

Frequently Asked Questions

What is the IUPAC name of 3-[5-[[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]methyl]thiophen-3-yl]prop-2-yn-1-ol?
The IUPAC name of 3-[5-[[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]methyl]thiophen-3-yl]prop-2-yn-1-ol (CID 131900463) is 3-[5-[[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]methyl]thiophen-3-yl]prop-2-yn-1-ol.
What is the SMILES notation for 3-[5-[[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]methyl]thiophen-3-yl]prop-2-yn-1-ol?
The canonical SMILES for 3-[5-[[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]methyl]thiophen-3-yl]prop-2-yn-1-ol is Cn1ccnc1CN1CCN(Cc2cc(C#CCO)cs2)CC1.
What is the InChIKey of 3-[5-[[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]methyl]thiophen-3-yl]prop-2-yn-1-ol?
The InChIKey is FSBPIDIQVIQLQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4OS/c1-19-5-4-18-17(19)13-21-8-6-20(7-9-21)12-16-11-15(14-23-16)3-2-10-22/h4-5,11,14,22H,6-10,12-13H2,1H3.
What are the key properties of 3-[5-[[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]methyl]thiophen-3-yl]prop-2-yn-1-ol?
3-[5-[[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]methyl]thiophen-3-yl]prop-2-yn-1-ol has a molecular weight of 330.46 g/mol, XLogP of 1.14, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]methyl]thiophen-3-yl]prop-2-yn-1-ol is sourced from PubChem (CID 131900463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).