[3-(3-aminoprop-1-ynyl)thiophen-2-yl]-(4-ethylpiperazin-1-yl)methanone

C14H19N3OS — CID 63799334

IUPAC[3-(3-aminoprop-1-ynyl)thiophen-2-yl]-(4-ethylpiperazin-1-yl)methanone
SMILESCCN1CCN(C(=O)c2sccc2C#CCN)CC1
InChIInChI=1S/C14H19N3OS/c1-2-16-7-9-17(10-8-16)14(18)13-12(4-3-6-15)5-11-19-13/h5,11H,2,6-10,15H2,1H3
InChIKeyAVNIKWJEQNEIGZ-UHFFFAOYSA-N
MW277.39 g/mol
LogP0.84
Rot. Bonds2

About [3-(3-aminoprop-1-ynyl)thiophen-2-yl]-(4-ethylpiperazin-1-yl)methanone

[3-(3-aminoprop-1-ynyl)thiophen-2-yl]-(4-ethylpiperazin-1-yl)methanone (PubChem CID 63799334) has the molecular formula C14H19N3OS and a molecular weight of 277.39 g/mol. Its IUPAC name is [3-(3-aminoprop-1-ynyl)thiophen-2-yl]-(4-ethylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[3-(3-aminoprop-1-ynyl)thiophen-2-yl]-(4-ethylpiperazin-1-yl)methanone
PubChem CID63799334
Molecular FormulaC14H19N3OS
Molecular Weight277.39 g/mol
Exact Mass277.12
IUPAC Name[3-(3-aminoprop-1-ynyl)thiophen-2-yl]-(4-ethylpiperazin-1-yl)methanone
SMILESCCN1CCN(C(=O)c2sccc2C#CCN)CC1
InChIInChI=1S/C14H19N3OS/c1-2-16-7-9-17(10-8-16)14(18)13-12(4-3-6-15)5-11-19-13/h5,11H,2,6-10,15H2,1H3
InChIKeyAVNIKWJEQNEIGZ-UHFFFAOYSA-N
XLogP0.84
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.39
LogP ≤ 50.84
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-(3-aminoprop-1-ynyl)thiophen-2-yl]-(4-propylpiperazin-1-yl)methanone
CID 63799505
[3-(3-aminoprop-1-ynyl)thiophen-2-yl]-(2,2,6,6-tetramethylmorpholin-4-yl)methanone
CID 102745174
[3-(3-aminoprop-1-ynyl)thiophen-2-yl]-(3-methoxypyrrolidin-1-yl)methanone
CID 103537061
3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl-[3-(3-aminoprop-1-ynyl)thiophen-2-yl]methanone
CID 115561139
[3-(4-hydroxybut-1-ynyl)thiophen-2-yl]-(4-methylpiperazin-1-yl)methanone
CID 55238777
[4-(cyclopropylmethyl)piperazin-1-yl]-[3-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methanone
CID 63797814
(4-ethyl-3-methylpiperazin-1-yl)-[3-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methanone
CID 63797863
3-(3-aminoprop-1-ynyl)-N,N-dipropylthiophene-2-carboxamide
CID 63801431
[5-(3-aminoprop-1-ynyl)-4-methylthiophen-2-yl]-(4-ethylpiperazin-1-yl)methanone
CID 79990208
[3-(3-aminoprop-1-ynyl)thiophen-2-yl]-(2,3,5-trimethylpiperidin-1-yl)methanone
CID 114594691
4-[3-(3-aminoprop-1-ynyl)thiophene-2-carbonyl]-3,3-dimethylpiperazine-2,6-dione
CID 66069410
3-(3-aminoprop-1-ynyl)-N-butan-2-yl-N-methylthiophene-2-carboxamide
CID 63801444

Frequently Asked Questions

What is the IUPAC name of [3-(3-aminoprop-1-ynyl)thiophen-2-yl]-(4-ethylpiperazin-1-yl)methanone?
The IUPAC name of [3-(3-aminoprop-1-ynyl)thiophen-2-yl]-(4-ethylpiperazin-1-yl)methanone (CID 63799334) is [3-(3-aminoprop-1-ynyl)thiophen-2-yl]-(4-ethylpiperazin-1-yl)methanone.
What is the SMILES notation for [3-(3-aminoprop-1-ynyl)thiophen-2-yl]-(4-ethylpiperazin-1-yl)methanone?
The canonical SMILES for [3-(3-aminoprop-1-ynyl)thiophen-2-yl]-(4-ethylpiperazin-1-yl)methanone is CCN1CCN(C(=O)c2sccc2C#CCN)CC1.
What is the InChIKey of [3-(3-aminoprop-1-ynyl)thiophen-2-yl]-(4-ethylpiperazin-1-yl)methanone?
The InChIKey is AVNIKWJEQNEIGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3OS/c1-2-16-7-9-17(10-8-16)14(18)13-12(4-3-6-15)5-11-19-13/h5,11H,2,6-10,15H2,1H3.
What are the key properties of [3-(3-aminoprop-1-ynyl)thiophen-2-yl]-(4-ethylpiperazin-1-yl)methanone?
[3-(3-aminoprop-1-ynyl)thiophen-2-yl]-(4-ethylpiperazin-1-yl)methanone has a molecular weight of 277.39 g/mol, XLogP of 0.84, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-aminoprop-1-ynyl)thiophen-2-yl]-(4-ethylpiperazin-1-yl)methanone is sourced from PubChem (CID 63799334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).