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

C15H21N3OS — CID 79684116

IUPAC[5-(3-aminoprop-1-ynyl)thiophen-3-yl]-(4-ethyl-3-methylpiperazin-1-yl)methanone
SMILESCCN1CCN(C(=O)c2csc(C#CCN)c2)CC1C
InChIInChI=1S/C15H21N3OS/c1-3-17-7-8-18(10-12(17)2)15(19)13-9-14(20-11-13)5-4-6-16/h9,11-12H,3,6-8,10,16H2,1-2H3
InChIKeyMIJFDSZKLMJXCP-UHFFFAOYSA-N
MW291.42 g/mol
LogP1.22
Rot. Bonds2

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

[5-(3-aminoprop-1-ynyl)thiophen-3-yl]-(4-ethyl-3-methylpiperazin-1-yl)methanone (PubChem CID 79684116) has the molecular formula C15H21N3OS and a molecular weight of 291.42 g/mol. Its IUPAC name is [5-(3-aminoprop-1-ynyl)thiophen-3-yl]-(4-ethyl-3-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[5-(3-aminoprop-1-ynyl)thiophen-3-yl]-(4-ethyl-3-methylpiperazin-1-yl)methanone
PubChem CID79684116
Molecular FormulaC15H21N3OS
Molecular Weight291.42 g/mol
Exact Mass291.14
IUPAC Name[5-(3-aminoprop-1-ynyl)thiophen-3-yl]-(4-ethyl-3-methylpiperazin-1-yl)methanone
SMILESCCN1CCN(C(=O)c2csc(C#CCN)c2)CC1C
InChIInChI=1S/C15H21N3OS/c1-3-17-7-8-18(10-12(17)2)15(19)13-9-14(20-11-13)5-4-6-16/h9,11-12H,3,6-8,10,16H2,1-2H3
InChIKeyMIJFDSZKLMJXCP-UHFFFAOYSA-N
XLogP1.22
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.42
LogP ≤ 51.22
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

[5-(3-aminoprop-1-ynyl)thiophen-3-yl]-(4-ethylpiperidin-1-yl)methanone
CID 79683936
[5-(3-aminoprop-1-ynyl)thiophen-3-yl]-(2-methyl-1,4-oxazepan-4-yl)methanone
CID 79683949
4-[5-(3-aminoprop-1-ynyl)thiophene-3-carbonyl]-1-methylpiperazin-2-one
CID 79684444
[5-(3-aminoprop-1-ynyl)thiophen-3-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 79695986
[5-(3-aminoprop-1-ynyl)thiophen-3-yl]-(3-methylthiomorpholin-4-yl)methanone
CID 79684118
[5-(3-aminoprop-1-ynyl)thiophen-3-yl]-(2,5-dimethylmorpholin-4-yl)methanone
CID 79684258
(4-hydroxy-3-methylpiperidin-1-yl)-[5-(3-hydroxyprop-1-ynyl)thiophen-3-yl]methanone
CID 114680666
[5-(3-aminoprop-1-ynyl)thiophen-3-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone
CID 79696531
[5-(3-aminoprop-1-ynyl)thiophen-3-yl]-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]methanone
CID 102935056
[5-(3-aminoprop-1-ynyl)thiophen-3-yl]-(2-ethylazepan-1-yl)methanone
CID 104691240
[5-(3-aminoprop-1-ynyl)thiophen-3-yl]-[4-(methoxymethyl)piperidin-1-yl]methanone
CID 79683796
(3,4-dimethylpyrrolidin-1-yl)-[5-(3-hydroxyprop-1-ynyl)thiophen-3-yl]methanone
CID 79696793

Frequently Asked Questions

What is the IUPAC name of [5-(3-aminoprop-1-ynyl)thiophen-3-yl]-(4-ethyl-3-methylpiperazin-1-yl)methanone?
The IUPAC name of [5-(3-aminoprop-1-ynyl)thiophen-3-yl]-(4-ethyl-3-methylpiperazin-1-yl)methanone (CID 79684116) is [5-(3-aminoprop-1-ynyl)thiophen-3-yl]-(4-ethyl-3-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [5-(3-aminoprop-1-ynyl)thiophen-3-yl]-(4-ethyl-3-methylpiperazin-1-yl)methanone?
The canonical SMILES for [5-(3-aminoprop-1-ynyl)thiophen-3-yl]-(4-ethyl-3-methylpiperazin-1-yl)methanone is CCN1CCN(C(=O)c2csc(C#CCN)c2)CC1C.
What is the InChIKey of [5-(3-aminoprop-1-ynyl)thiophen-3-yl]-(4-ethyl-3-methylpiperazin-1-yl)methanone?
The InChIKey is MIJFDSZKLMJXCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3OS/c1-3-17-7-8-18(10-12(17)2)15(19)13-9-14(20-11-13)5-4-6-16/h9,11-12H,3,6-8,10,16H2,1-2H3.
What are the key properties of [5-(3-aminoprop-1-ynyl)thiophen-3-yl]-(4-ethyl-3-methylpiperazin-1-yl)methanone?
[5-(3-aminoprop-1-ynyl)thiophen-3-yl]-(4-ethyl-3-methylpiperazin-1-yl)methanone has a molecular weight of 291.42 g/mol, XLogP of 1.22, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3-aminoprop-1-ynyl)thiophen-3-yl]-(4-ethyl-3-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 79684116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).