4-(methylamino)-1-[4-(thiophene-3-carbonyl)piperazin-1-yl]butan-1-one

C14H21N3O2S — CID 60962937

IUPAC4-(methylamino)-1-[4-(thiophene-3-carbonyl)piperazin-1-yl]butan-1-one
SMILESCNCCCC(=O)N1CCN(C(=O)c2ccsc2)CC1
InChIInChI=1S/C14H21N3O2S/c1-15-5-2-3-13(18)16-6-8-17(9-7-16)14(19)12-4-10-20-11-12/h4,10-11,15H,2-3,5-9H2,1H3
InChIKeyQAJBCPIUHBGEHK-UHFFFAOYSA-N
MW295.41 g/mol
LogP1.03
Rot. Bonds5

About 4-(methylamino)-1-[4-(thiophene-3-carbonyl)piperazin-1-yl]butan-1-one

4-(methylamino)-1-[4-(thiophene-3-carbonyl)piperazin-1-yl]butan-1-one (PubChem CID 60962937) has the molecular formula C14H21N3O2S and a molecular weight of 295.41 g/mol. Its IUPAC name is 4-(methylamino)-1-[4-(thiophene-3-carbonyl)piperazin-1-yl]butan-1-one.

Molecular Properties

Compound Name4-(methylamino)-1-[4-(thiophene-3-carbonyl)piperazin-1-yl]butan-1-one
PubChem CID60962937
Molecular FormulaC14H21N3O2S
Molecular Weight295.41 g/mol
Exact Mass295.14
IUPAC Name4-(methylamino)-1-[4-(thiophene-3-carbonyl)piperazin-1-yl]butan-1-one
SMILESCNCCCC(=O)N1CCN(C(=O)c2ccsc2)CC1
InChIInChI=1S/C14H21N3O2S/c1-15-5-2-3-13(18)16-6-8-17(9-7-16)14(19)12-4-10-20-11-12/h4,10-11,15H,2-3,5-9H2,1H3
InChIKeyQAJBCPIUHBGEHK-UHFFFAOYSA-N
XLogP1.03
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.41
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-(methylamino)-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]butan-1-one
CID 54869917
4-oxo-4-[4-(thiophene-3-carbonyl)piperazin-1-yl]butanoic acid
CID 60948619
3-amino-1-[4-(thiophene-3-carbonyl)piperazin-1-yl]propan-1-one
CID 54873741
N-[4-[4-(3,5-dichlorobenzoyl)piperazin-1-yl]-4-oxobutyl]thiophene-3-carboxamide
CID 46413247
2-amino-1-[4-(thiophene-3-carbonyl)piperazin-1-yl]ethanone
CID 54873740
1-[4-(3-chlorobenzoyl)piperazin-1-yl]-4-(methylamino)butan-1-one;hydrochloride
CID 119703804
4-(methylamino)-1-(4-methylpiperazin-1-yl)butan-1-one
CID 60840946
4-(methylamino)-1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]butan-1-one
CID 119710618
1-[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]-4-(methylamino)butan-1-one;hydrochloride
CID 119747837
N-[4-[4-(cyclopentanecarbonyl)piperazin-1-yl]-4-oxobutyl]thiophene-3-carboxamide
CID 36512324
2-methyl-3-(methylamino)-1-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]propan-1-one;hydrochloride
CID 119738850
[4-(1-aminocyclopentanecarbonyl)-1,4-diazepan-1-yl]-thiophen-3-ylmethanone;hydrochloride
CID 119297822

Frequently Asked Questions

What is the IUPAC name of 4-(methylamino)-1-[4-(thiophene-3-carbonyl)piperazin-1-yl]butan-1-one?
The IUPAC name of 4-(methylamino)-1-[4-(thiophene-3-carbonyl)piperazin-1-yl]butan-1-one (CID 60962937) is 4-(methylamino)-1-[4-(thiophene-3-carbonyl)piperazin-1-yl]butan-1-one.
What is the SMILES notation for 4-(methylamino)-1-[4-(thiophene-3-carbonyl)piperazin-1-yl]butan-1-one?
The canonical SMILES for 4-(methylamino)-1-[4-(thiophene-3-carbonyl)piperazin-1-yl]butan-1-one is CNCCCC(=O)N1CCN(C(=O)c2ccsc2)CC1.
What is the InChIKey of 4-(methylamino)-1-[4-(thiophene-3-carbonyl)piperazin-1-yl]butan-1-one?
The InChIKey is QAJBCPIUHBGEHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2S/c1-15-5-2-3-13(18)16-6-8-17(9-7-16)14(19)12-4-10-20-11-12/h4,10-11,15H,2-3,5-9H2,1H3.
What are the key properties of 4-(methylamino)-1-[4-(thiophene-3-carbonyl)piperazin-1-yl]butan-1-one?
4-(methylamino)-1-[4-(thiophene-3-carbonyl)piperazin-1-yl]butan-1-one has a molecular weight of 295.41 g/mol, XLogP of 1.03, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(methylamino)-1-[4-(thiophene-3-carbonyl)piperazin-1-yl]butan-1-one is sourced from PubChem (CID 60962937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).