4-[5-(3-aminoprop-1-ynyl)thiophene-3-carbonyl]-1-methylpiperazin-2-one

C13H15N3O2S — CID 79684444

IUPAC4-[5-(3-aminoprop-1-ynyl)thiophene-3-carbonyl]-1-methylpiperazin-2-one
SMILESCN1CCN(C(=O)c2csc(C#CCN)c2)CC1=O
InChIInChI=1S/C13H15N3O2S/c1-15-5-6-16(8-12(15)17)13(18)10-7-11(19-9-10)3-2-4-14/h7,9H,4-6,8,14H2,1H3
InChIKeyRYGAJHFTTOJULV-UHFFFAOYSA-N
MW277.35 g/mol
LogP-0.03
Rot. Bonds1

About 4-[5-(3-aminoprop-1-ynyl)thiophene-3-carbonyl]-1-methylpiperazin-2-one

4-[5-(3-aminoprop-1-ynyl)thiophene-3-carbonyl]-1-methylpiperazin-2-one (PubChem CID 79684444) has the molecular formula C13H15N3O2S and a molecular weight of 277.35 g/mol. Its IUPAC name is 4-[5-(3-aminoprop-1-ynyl)thiophene-3-carbonyl]-1-methylpiperazin-2-one.

Molecular Properties

Compound Name4-[5-(3-aminoprop-1-ynyl)thiophene-3-carbonyl]-1-methylpiperazin-2-one
PubChem CID79684444
Molecular FormulaC13H15N3O2S
Molecular Weight277.35 g/mol
Exact Mass277.09
IUPAC Name4-[5-(3-aminoprop-1-ynyl)thiophene-3-carbonyl]-1-methylpiperazin-2-one
SMILESCN1CCN(C(=O)c2csc(C#CCN)c2)CC1=O
InChIInChI=1S/C13H15N3O2S/c1-15-5-6-16(8-12(15)17)13(18)10-7-11(19-9-10)3-2-4-14/h7,9H,4-6,8,14H2,1H3
InChIKeyRYGAJHFTTOJULV-UHFFFAOYSA-N
XLogP-0.03
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.35
LogP ≤ 5-0.03
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-[5-(3-aminoprop-1-ynyl)thiophene-3-carbonyl]-1-methylpiperazin-2-one?
The IUPAC name of 4-[5-(3-aminoprop-1-ynyl)thiophene-3-carbonyl]-1-methylpiperazin-2-one (CID 79684444) is 4-[5-(3-aminoprop-1-ynyl)thiophene-3-carbonyl]-1-methylpiperazin-2-one.
What is the SMILES notation for 4-[5-(3-aminoprop-1-ynyl)thiophene-3-carbonyl]-1-methylpiperazin-2-one?
The canonical SMILES for 4-[5-(3-aminoprop-1-ynyl)thiophene-3-carbonyl]-1-methylpiperazin-2-one is CN1CCN(C(=O)c2csc(C#CCN)c2)CC1=O.
What is the InChIKey of 4-[5-(3-aminoprop-1-ynyl)thiophene-3-carbonyl]-1-methylpiperazin-2-one?
The InChIKey is RYGAJHFTTOJULV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2S/c1-15-5-6-16(8-12(15)17)13(18)10-7-11(19-9-10)3-2-4-14/h7,9H,4-6,8,14H2,1H3.
What are the key properties of 4-[5-(3-aminoprop-1-ynyl)thiophene-3-carbonyl]-1-methylpiperazin-2-one?
4-[5-(3-aminoprop-1-ynyl)thiophene-3-carbonyl]-1-methylpiperazin-2-one has a molecular weight of 277.35 g/mol, XLogP of -0.03, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(3-aminoprop-1-ynyl)thiophene-3-carbonyl]-1-methylpiperazin-2-one is sourced from PubChem (CID 79684444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).