(4-ethyl-3-methylpiperazin-1-yl)-[5-(4-hydroxybut-1-ynyl)thiophen-2-yl]methanone

C16H22N2O2S — CID 63605293

IUPAC(4-ethyl-3-methylpiperazin-1-yl)-[5-(4-hydroxybut-1-ynyl)thiophen-2-yl]methanone
SMILESCCN1CCN(C(=O)c2ccc(C#CCCO)s2)CC1C
InChIInChI=1S/C16H22N2O2S/c1-3-17-9-10-18(12-13(17)2)16(20)15-8-7-14(21-15)6-4-5-11-19/h7-8,13,19H,3,5,9-12H2,1-2H3
InChIKeyITLQXRCRWYCRMD-UHFFFAOYSA-N
MW306.43 g/mol
LogP1.65
Rot. Bonds3

About (4-ethyl-3-methylpiperazin-1-yl)-[5-(4-hydroxybut-1-ynyl)thiophen-2-yl]methanone

(4-ethyl-3-methylpiperazin-1-yl)-[5-(4-hydroxybut-1-ynyl)thiophen-2-yl]methanone (PubChem CID 63605293) has the molecular formula C16H22N2O2S and a molecular weight of 306.43 g/mol. Its IUPAC name is (4-ethyl-3-methylpiperazin-1-yl)-[5-(4-hydroxybut-1-ynyl)thiophen-2-yl]methanone.

Molecular Properties

Compound Name(4-ethyl-3-methylpiperazin-1-yl)-[5-(4-hydroxybut-1-ynyl)thiophen-2-yl]methanone
PubChem CID63605293
Molecular FormulaC16H22N2O2S
Molecular Weight306.43 g/mol
Exact Mass306.14
IUPAC Name(4-ethyl-3-methylpiperazin-1-yl)-[5-(4-hydroxybut-1-ynyl)thiophen-2-yl]methanone
SMILESCCN1CCN(C(=O)c2ccc(C#CCCO)s2)CC1C
InChIInChI=1S/C16H22N2O2S/c1-3-17-9-10-18(12-13(17)2)16(20)15-8-7-14(21-15)6-4-5-11-19/h7-8,13,19H,3,5,9-12H2,1-2H3
InChIKeyITLQXRCRWYCRMD-UHFFFAOYSA-N
XLogP1.65
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.43
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-ethyl-3-methylpiperazin-1-yl)-[5-(4-hydroxybut-1-ynyl)thiophen-2-yl]methanone?
The IUPAC name of (4-ethyl-3-methylpiperazin-1-yl)-[5-(4-hydroxybut-1-ynyl)thiophen-2-yl]methanone (CID 63605293) is (4-ethyl-3-methylpiperazin-1-yl)-[5-(4-hydroxybut-1-ynyl)thiophen-2-yl]methanone.
What is the SMILES notation for (4-ethyl-3-methylpiperazin-1-yl)-[5-(4-hydroxybut-1-ynyl)thiophen-2-yl]methanone?
The canonical SMILES for (4-ethyl-3-methylpiperazin-1-yl)-[5-(4-hydroxybut-1-ynyl)thiophen-2-yl]methanone is CCN1CCN(C(=O)c2ccc(C#CCCO)s2)CC1C.
What is the InChIKey of (4-ethyl-3-methylpiperazin-1-yl)-[5-(4-hydroxybut-1-ynyl)thiophen-2-yl]methanone?
The InChIKey is ITLQXRCRWYCRMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2S/c1-3-17-9-10-18(12-13(17)2)16(20)15-8-7-14(21-15)6-4-5-11-19/h7-8,13,19H,3,5,9-12H2,1-2H3.
What are the key properties of (4-ethyl-3-methylpiperazin-1-yl)-[5-(4-hydroxybut-1-ynyl)thiophen-2-yl]methanone?
(4-ethyl-3-methylpiperazin-1-yl)-[5-(4-hydroxybut-1-ynyl)thiophen-2-yl]methanone has a molecular weight of 306.43 g/mol, XLogP of 1.65, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethyl-3-methylpiperazin-1-yl)-[5-(4-hydroxybut-1-ynyl)thiophen-2-yl]methanone is sourced from PubChem (CID 63605293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).