[5-(3-aminoprop-1-ynyl)-4-methylthiophen-2-yl]-(4-ethylpiperazin-1-yl)methanone

C15H21N3OS — CID 79990208

IUPAC[5-(3-aminoprop-1-ynyl)-4-methylthiophen-2-yl]-(4-ethylpiperazin-1-yl)methanone
SMILESCCN1CCN(C(=O)c2cc(C)c(C#CCN)s2)CC1
InChIInChI=1S/C15H21N3OS/c1-3-17-7-9-18(10-8-17)15(19)14-11-12(2)13(20-14)5-4-6-16/h11H,3,6-10,16H2,1-2H3
InChIKeyCIRSXTIDQSKSJJ-UHFFFAOYSA-N
MW291.42 g/mol
LogP1.14
Rot. Bonds2

About [5-(3-aminoprop-1-ynyl)-4-methylthiophen-2-yl]-(4-ethylpiperazin-1-yl)methanone

[5-(3-aminoprop-1-ynyl)-4-methylthiophen-2-yl]-(4-ethylpiperazin-1-yl)methanone (PubChem CID 79990208) has the molecular formula C15H21N3OS and a molecular weight of 291.42 g/mol. Its IUPAC name is [5-(3-aminoprop-1-ynyl)-4-methylthiophen-2-yl]-(4-ethylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[5-(3-aminoprop-1-ynyl)-4-methylthiophen-2-yl]-(4-ethylpiperazin-1-yl)methanone
PubChem CID79990208
Molecular FormulaC15H21N3OS
Molecular Weight291.42 g/mol
Exact Mass291.14
IUPAC Name[5-(3-aminoprop-1-ynyl)-4-methylthiophen-2-yl]-(4-ethylpiperazin-1-yl)methanone
SMILESCCN1CCN(C(=O)c2cc(C)c(C#CCN)s2)CC1
InChIInChI=1S/C15H21N3OS/c1-3-17-7-9-18(10-8-17)15(19)14-11-12(2)13(20-14)5-4-6-16/h11H,3,6-10,16H2,1-2H3
InChIKeyCIRSXTIDQSKSJJ-UHFFFAOYSA-N
XLogP1.14
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 ≤ 51.14
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 [5-(3-aminoprop-1-ynyl)-4-methylthiophen-2-yl]-(4-ethylpiperazin-1-yl)methanone?
The IUPAC name of [5-(3-aminoprop-1-ynyl)-4-methylthiophen-2-yl]-(4-ethylpiperazin-1-yl)methanone (CID 79990208) is [5-(3-aminoprop-1-ynyl)-4-methylthiophen-2-yl]-(4-ethylpiperazin-1-yl)methanone.
What is the SMILES notation for [5-(3-aminoprop-1-ynyl)-4-methylthiophen-2-yl]-(4-ethylpiperazin-1-yl)methanone?
The canonical SMILES for [5-(3-aminoprop-1-ynyl)-4-methylthiophen-2-yl]-(4-ethylpiperazin-1-yl)methanone is CCN1CCN(C(=O)c2cc(C)c(C#CCN)s2)CC1.
What is the InChIKey of [5-(3-aminoprop-1-ynyl)-4-methylthiophen-2-yl]-(4-ethylpiperazin-1-yl)methanone?
The InChIKey is CIRSXTIDQSKSJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3OS/c1-3-17-7-9-18(10-8-17)15(19)14-11-12(2)13(20-14)5-4-6-16/h11H,3,6-10,16H2,1-2H3.
What are the key properties of [5-(3-aminoprop-1-ynyl)-4-methylthiophen-2-yl]-(4-ethylpiperazin-1-yl)methanone?
[5-(3-aminoprop-1-ynyl)-4-methylthiophen-2-yl]-(4-ethylpiperazin-1-yl)methanone has a molecular weight of 291.42 g/mol, XLogP of 1.14, 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)-4-methylthiophen-2-yl]-(4-ethylpiperazin-1-yl)methanone is sourced from PubChem (CID 79990208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).