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

C13H15N3O2S — CID 79683871

IUPAC4-[5-(3-aminoprop-1-ynyl)thiophene-3-carbonyl]-3-methylpiperazin-2-one
SMILESCC1C(=O)NCCN1C(=O)c1csc(C#CCN)c1
InChIInChI=1S/C13H15N3O2S/c1-9-12(17)15-5-6-16(9)13(18)10-7-11(19-8-10)3-2-4-14/h7-9H,4-6,14H2,1H3,(H,15,17)
InChIKeyDQJQEURIXREHMK-UHFFFAOYSA-N
MW277.35 g/mol
LogP0.02
Rot. Bonds1

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

4-[5-(3-aminoprop-1-ynyl)thiophene-3-carbonyl]-3-methylpiperazin-2-one (PubChem CID 79683871) 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]-3-methylpiperazin-2-one.

Molecular Properties

Compound Name4-[5-(3-aminoprop-1-ynyl)thiophene-3-carbonyl]-3-methylpiperazin-2-one
PubChem CID79683871
Molecular FormulaC13H15N3O2S
Molecular Weight277.35 g/mol
Exact Mass277.09
IUPAC Name4-[5-(3-aminoprop-1-ynyl)thiophene-3-carbonyl]-3-methylpiperazin-2-one
SMILESCC1C(=O)NCCN1C(=O)c1csc(C#CCN)c1
InChIInChI=1S/C13H15N3O2S/c1-9-12(17)15-5-6-16(9)13(18)10-7-11(19-8-10)3-2-4-14/h7-9H,4-6,14H2,1H3,(H,15,17)
InChIKeyDQJQEURIXREHMK-UHFFFAOYSA-N
XLogP0.02
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.35
LogP ≤ 50.02
H-Bond Donors ≤ 52
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]-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methanone
CID 102787091
4-[4-(3-aminoprop-1-ynyl)-2-fluorobenzoyl]-3-methylpiperazin-2-one
CID 63600395
[5-(3-aminoprop-1-ynyl)thiophen-3-yl]-(2,5-dimethylmorpholin-4-yl)methanone
CID 79684258
[5-(3-aminoprop-1-ynyl)thiophen-3-yl]-(2-ethylazepan-1-yl)methanone
CID 104691240
[5-(3-aminoprop-1-ynyl)thiophen-3-yl]-(4-ethylpiperidin-1-yl)methanone
CID 79683936
4-(3,4-dimethylbenzoyl)-3-methylpiperazin-2-one
CID 63373754
[5-(3-aminoprop-1-ynyl)thiophen-3-yl]-[2-(hydroxymethyl)piperidin-1-yl]methanone
CID 79683546
4-[5-(3-aminoprop-1-ynyl)thiophene-3-carbonyl]-1-methylpiperazin-2-one
CID 79684444
[5-(3-aminoprop-1-ynyl)thiophen-3-yl]-(2-methyl-1,4-oxazepan-4-yl)methanone
CID 79683949
[5-(3-aminoprop-1-ynyl)thiophen-3-yl]-(4-ethyl-3-methylpiperazin-1-yl)methanone
CID 79684116
[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]-[4-(methoxymethyl)piperidin-1-yl]methanone
CID 79683796

Frequently Asked Questions

What is the IUPAC name of 4-[5-(3-aminoprop-1-ynyl)thiophene-3-carbonyl]-3-methylpiperazin-2-one?
The IUPAC name of 4-[5-(3-aminoprop-1-ynyl)thiophene-3-carbonyl]-3-methylpiperazin-2-one (CID 79683871) is 4-[5-(3-aminoprop-1-ynyl)thiophene-3-carbonyl]-3-methylpiperazin-2-one.
What is the SMILES notation for 4-[5-(3-aminoprop-1-ynyl)thiophene-3-carbonyl]-3-methylpiperazin-2-one?
The canonical SMILES for 4-[5-(3-aminoprop-1-ynyl)thiophene-3-carbonyl]-3-methylpiperazin-2-one is CC1C(=O)NCCN1C(=O)c1csc(C#CCN)c1.
What is the InChIKey of 4-[5-(3-aminoprop-1-ynyl)thiophene-3-carbonyl]-3-methylpiperazin-2-one?
The InChIKey is DQJQEURIXREHMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2S/c1-9-12(17)15-5-6-16(9)13(18)10-7-11(19-8-10)3-2-4-14/h7-9H,4-6,14H2,1H3,(H,15,17).
What are the key properties of 4-[5-(3-aminoprop-1-ynyl)thiophene-3-carbonyl]-3-methylpiperazin-2-one?
4-[5-(3-aminoprop-1-ynyl)thiophene-3-carbonyl]-3-methylpiperazin-2-one has a molecular weight of 277.35 g/mol, XLogP of 0.02, 1 rotatable bonds, 2 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]-3-methylpiperazin-2-one is sourced from PubChem (CID 79683871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).