1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(5-chlorothiophen-2-yl)propan-1-one

C15H23ClN2O2S — CID 119662290

IUPAC1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(5-chlorothiophen-2-yl)propan-1-one
SMILESCC(C(=O)N1CCC(OCCCN)CC1)c1ccc(Cl)s1
InChIInChI=1S/C15H23ClN2O2S/c1-11(13-3-4-14(16)21-13)15(19)18-8-5-12(6-9-18)20-10-2-7-17/h3-4,11-12H,2,5-10,17H2,1H3
InChIKeyHGKRGUIOIQORNM-UHFFFAOYSA-N
MW330.88 g/mol
LogP2.86
Rot. Bonds6

About 1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(5-chlorothiophen-2-yl)propan-1-one

1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(5-chlorothiophen-2-yl)propan-1-one (PubChem CID 119662290) has the molecular formula C15H23ClN2O2S and a molecular weight of 330.88 g/mol. Its IUPAC name is 1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(5-chlorothiophen-2-yl)propan-1-one.

Molecular Properties

Compound Name1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(5-chlorothiophen-2-yl)propan-1-one
PubChem CID119662290
Molecular FormulaC15H23ClN2O2S
Molecular Weight330.88 g/mol
Exact Mass330.12
IUPAC Name1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(5-chlorothiophen-2-yl)propan-1-one
SMILESCC(C(=O)N1CCC(OCCCN)CC1)c1ccc(Cl)s1
InChIInChI=1S/C15H23ClN2O2S/c1-11(13-3-4-14(16)21-13)15(19)18-8-5-12(6-9-18)20-10-2-7-17/h3-4,11-12H,2,5-10,17H2,1H3
InChIKeyHGKRGUIOIQORNM-UHFFFAOYSA-N
XLogP2.86
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.88
LogP ≤ 52.86
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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Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(5-chlorothiophen-2-yl)propan-1-one?
The IUPAC name of 1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(5-chlorothiophen-2-yl)propan-1-one (CID 119662290) is 1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(5-chlorothiophen-2-yl)propan-1-one.
What is the SMILES notation for 1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(5-chlorothiophen-2-yl)propan-1-one?
The canonical SMILES for 1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(5-chlorothiophen-2-yl)propan-1-one is CC(C(=O)N1CCC(OCCCN)CC1)c1ccc(Cl)s1.
What is the InChIKey of 1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(5-chlorothiophen-2-yl)propan-1-one?
The InChIKey is HGKRGUIOIQORNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23ClN2O2S/c1-11(13-3-4-14(16)21-13)15(19)18-8-5-12(6-9-18)20-10-2-7-17/h3-4,11-12H,2,5-10,17H2,1H3.
What are the key properties of 1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(5-chlorothiophen-2-yl)propan-1-one?
1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(5-chlorothiophen-2-yl)propan-1-one has a molecular weight of 330.88 g/mol, XLogP of 2.86, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(5-chlorothiophen-2-yl)propan-1-one is sourced from PubChem (CID 119662290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).