1-[4-(3-aminopropoxy)piperidin-1-yl]-4-thiophen-2-ylbutane-1,4-dione;hydrochloride

C16H25ClN2O3S — CID 119661499

IUPAC1-[4-(3-aminopropoxy)piperidin-1-yl]-4-thiophen-2-ylbutane-1,4-dione;hydrochloride
SMILESCl.NCCCOC1CCN(C(=O)CCC(=O)c2cccs2)CC1
InChIInChI=1S/C16H24N2O3S.ClH/c17-8-2-11-21-13-6-9-18(10-7-13)16(20)5-4-14(19)15-3-1-12-22-15;/h1,3,12-13H,2,4-11,17H2;1H
InChIKeyRDYJSDPPBQXNCI-UHFFFAOYSA-N
MW360.91 g/mol
LogP2.49
Rot. Bonds8

About 1-[4-(3-aminopropoxy)piperidin-1-yl]-4-thiophen-2-ylbutane-1,4-dione;hydrochloride

1-[4-(3-aminopropoxy)piperidin-1-yl]-4-thiophen-2-ylbutane-1,4-dione;hydrochloride (PubChem CID 119661499) has the molecular formula C16H25ClN2O3S and a molecular weight of 360.91 g/mol. Its IUPAC name is 1-[4-(3-aminopropoxy)piperidin-1-yl]-4-thiophen-2-ylbutane-1,4-dione;hydrochloride.

Molecular Properties

Compound Name1-[4-(3-aminopropoxy)piperidin-1-yl]-4-thiophen-2-ylbutane-1,4-dione;hydrochloride
PubChem CID119661499
Molecular FormulaC16H25ClN2O3S
Molecular Weight360.91 g/mol
Exact Mass360.13
IUPAC Name1-[4-(3-aminopropoxy)piperidin-1-yl]-4-thiophen-2-ylbutane-1,4-dione;hydrochloride
SMILESCl.NCCCOC1CCN(C(=O)CCC(=O)c2cccs2)CC1
InChIInChI=1S/C16H24N2O3S.ClH/c17-8-2-11-21-13-6-9-18(10-7-13)16(20)5-4-14(19)15-3-1-12-22-15;/h1,3,12-13H,2,4-11,17H2;1H
InChIKeyRDYJSDPPBQXNCI-UHFFFAOYSA-N
XLogP2.49
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.91
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[4-(3-aminopropoxy)piperidin-1-yl]-4-thiophen-2-ylbutane-1,4-dione;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-(3-aminopropoxy)piperidin-1-yl]-3-thiophen-2-ylpropan-1-one
CID 119662769
[4-(3-aminopropoxy)piperidin-1-yl]-[1-(thiophene-2-carbonyl)piperidin-2-yl]methanone;hydrochloride
CID 119662017
1-[(3R)-3-aminopyrrolidin-1-yl]-4-thiophen-2-ylbutane-1,4-dione;hydrochloride
CID 119409157
1-[4-(3-aminopropoxy)piperidin-1-yl]-3-phenoxypropan-1-one;hydrochloride
CID 119662804
N-[2-[4-(3-aminopropoxy)piperidin-1-yl]-2-oxoethyl]thiophene-2-sulfonamide;hydrochloride
CID 119663314
1-piperazin-1-yl-4-thiophen-2-ylbutane-1,4-dione;hydrochloride
CID 119400033
1-[4-(3-aminopropoxy)piperidin-1-yl]-2-thiophen-2-ylpropan-1-one
CID 119662698
4-(oxan-4-yloxy)-1-thiophen-2-ylbutan-1-one
CID 61288204
1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(2-thiophen-2-yl-1,3-oxazol-4-yl)ethanone;dihydrochloride
CID 119661796
1-[2-(aminomethyl)pyrrolidin-1-yl]-4-thiophen-2-ylbutane-1,4-dione;hydrochloride
CID 119630856
1-[4-(3-aminopropoxy)piperidin-1-yl]-5-(4-methoxyphenyl)pentane-1,5-dione;hydrochloride
CID 119662784
3-[1-(thiophene-2-carbonyl)piperidin-4-yl]oxypropanoic acid
CID 63871086

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-aminopropoxy)piperidin-1-yl]-4-thiophen-2-ylbutane-1,4-dione;hydrochloride?
The IUPAC name of 1-[4-(3-aminopropoxy)piperidin-1-yl]-4-thiophen-2-ylbutane-1,4-dione;hydrochloride (CID 119661499) is 1-[4-(3-aminopropoxy)piperidin-1-yl]-4-thiophen-2-ylbutane-1,4-dione;hydrochloride.
What is the SMILES notation for 1-[4-(3-aminopropoxy)piperidin-1-yl]-4-thiophen-2-ylbutane-1,4-dione;hydrochloride?
The canonical SMILES for 1-[4-(3-aminopropoxy)piperidin-1-yl]-4-thiophen-2-ylbutane-1,4-dione;hydrochloride is Cl.NCCCOC1CCN(C(=O)CCC(=O)c2cccs2)CC1.
What is the InChIKey of 1-[4-(3-aminopropoxy)piperidin-1-yl]-4-thiophen-2-ylbutane-1,4-dione;hydrochloride?
The InChIKey is RDYJSDPPBQXNCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3S.ClH/c17-8-2-11-21-13-6-9-18(10-7-13)16(20)5-4-14(19)15-3-1-12-22-15;/h1,3,12-13H,2,4-11,17H2;1H.
What are the key properties of 1-[4-(3-aminopropoxy)piperidin-1-yl]-4-thiophen-2-ylbutane-1,4-dione;hydrochloride?
1-[4-(3-aminopropoxy)piperidin-1-yl]-4-thiophen-2-ylbutane-1,4-dione;hydrochloride has a molecular weight of 360.91 g/mol, XLogP of 2.49, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-aminopropoxy)piperidin-1-yl]-4-thiophen-2-ylbutane-1,4-dione;hydrochloride is sourced from PubChem (CID 119661499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).