[3-(4-hydroxybut-1-ynyl)thiophen-2-yl]-(4-methylpiperazin-1-yl)methanone

C14H18N2O2S — CID 55238777

IUPAC[3-(4-hydroxybut-1-ynyl)thiophen-2-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)c2sccc2C#CCCO)CC1
InChIInChI=1S/C14H18N2O2S/c1-15-6-8-16(9-7-15)14(18)13-12(5-11-19-13)4-2-3-10-17/h5,11,17H,3,6-10H2,1H3
InChIKeyPOMUUYDTPHOODT-UHFFFAOYSA-N
MW278.38 g/mol
LogP0.87
Rot. Bonds2

About [3-(4-hydroxybut-1-ynyl)thiophen-2-yl]-(4-methylpiperazin-1-yl)methanone

[3-(4-hydroxybut-1-ynyl)thiophen-2-yl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 55238777) has the molecular formula C14H18N2O2S and a molecular weight of 278.38 g/mol. Its IUPAC name is [3-(4-hydroxybut-1-ynyl)thiophen-2-yl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[3-(4-hydroxybut-1-ynyl)thiophen-2-yl]-(4-methylpiperazin-1-yl)methanone
PubChem CID55238777
Molecular FormulaC14H18N2O2S
Molecular Weight278.38 g/mol
Exact Mass278.11
IUPAC Name[3-(4-hydroxybut-1-ynyl)thiophen-2-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)c2sccc2C#CCCO)CC1
InChIInChI=1S/C14H18N2O2S/c1-15-6-8-16(9-7-15)14(18)13-12(5-11-19-13)4-2-3-10-17/h5,11,17H,3,6-10H2,1H3
InChIKeyPOMUUYDTPHOODT-UHFFFAOYSA-N
XLogP0.87
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.38
LogP ≤ 50.87
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-(4-hydroxybut-1-ynyl)thiophen-2-yl]-[4-(hydroxymethyl)piperidin-1-yl]methanone
CID 63798506
(2,2-dimethylmorpholin-4-yl)-[3-(4-hydroxybut-1-ynyl)thiophen-2-yl]methanone
CID 63798502
[3-(3-aminoprop-1-ynyl)thiophen-2-yl]-(4-propylpiperazin-1-yl)methanone
CID 63799505
(2-ethylpiperidin-1-yl)-[3-(4-hydroxybut-1-ynyl)thiophen-2-yl]methanone
CID 63797281
4-[3-(4-hydroxybut-1-ynyl)thiophene-2-carbonyl]morpholine-2-carbonitrile
CID 79676552
[3-(4-hydroxybut-1-ynyl)-4-methylphenyl]-(4-methylpiperazin-1-yl)methanone
CID 81460197
[3-(3-aminoprop-1-ynyl)thiophen-2-yl]-(4-ethylpiperazin-1-yl)methanone
CID 63799334
(3,4-dimethylpiperazin-1-yl)-[3-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methanone
CID 63797704
[4-(cyclopropylmethyl)piperazin-1-yl]-[3-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methanone
CID 63797814
3-(4-hydroxybut-1-ynyl)-N-(1-methylpiperidin-3-yl)thiophene-2-carboxamide
CID 63796588
N-(1,3-dimethylpiperidin-4-yl)-3-(4-hydroxybut-1-ynyl)thiophene-2-carboxamide
CID 114505804
4-[3-(4-hydroxybut-1-ynyl)thiophene-2-carbonyl]-3-methylpiperazine-2,6-dione
CID 66073922

Frequently Asked Questions

What is the IUPAC name of [3-(4-hydroxybut-1-ynyl)thiophen-2-yl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [3-(4-hydroxybut-1-ynyl)thiophen-2-yl]-(4-methylpiperazin-1-yl)methanone (CID 55238777) is [3-(4-hydroxybut-1-ynyl)thiophen-2-yl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [3-(4-hydroxybut-1-ynyl)thiophen-2-yl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [3-(4-hydroxybut-1-ynyl)thiophen-2-yl]-(4-methylpiperazin-1-yl)methanone is CN1CCN(C(=O)c2sccc2C#CCCO)CC1.
What is the InChIKey of [3-(4-hydroxybut-1-ynyl)thiophen-2-yl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is POMUUYDTPHOODT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2S/c1-15-6-8-16(9-7-15)14(18)13-12(5-11-19-13)4-2-3-10-17/h5,11,17H,3,6-10H2,1H3.
What are the key properties of [3-(4-hydroxybut-1-ynyl)thiophen-2-yl]-(4-methylpiperazin-1-yl)methanone?
[3-(4-hydroxybut-1-ynyl)thiophen-2-yl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 278.38 g/mol, XLogP of 0.87, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-hydroxybut-1-ynyl)thiophen-2-yl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 55238777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).