1-[4-[(4-bromothiophen-2-yl)methylamino]butyl]piperidine-4-carboxamide

C15H24BrN3OS — CID 38065003

IUPAC1-[4-[(4-bromothiophen-2-yl)methylamino]butyl]piperidine-4-carboxamide
SMILESNC(=O)C1CCN(CCCCNCc2cc(Br)cs2)CC1
InChIInChI=1S/C15H24BrN3OS/c16-13-9-14(21-11-13)10-18-5-1-2-6-19-7-3-12(4-8-19)15(17)20/h9,11-12,18H,1-8,10H2,(H2,17,20)
InChIKeyXYANXWLSJDPKDL-UHFFFAOYSA-N
MW374.35 g/mol
LogP2.58
Rot. Bonds8

About 1-[4-[(4-bromothiophen-2-yl)methylamino]butyl]piperidine-4-carboxamide

1-[4-[(4-bromothiophen-2-yl)methylamino]butyl]piperidine-4-carboxamide (PubChem CID 38065003) has the molecular formula C15H24BrN3OS and a molecular weight of 374.35 g/mol. Its IUPAC name is 1-[4-[(4-bromothiophen-2-yl)methylamino]butyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[4-[(4-bromothiophen-2-yl)methylamino]butyl]piperidine-4-carboxamide
PubChem CID38065003
Molecular FormulaC15H24BrN3OS
Molecular Weight374.35 g/mol
Exact Mass373.08
IUPAC Name1-[4-[(4-bromothiophen-2-yl)methylamino]butyl]piperidine-4-carboxamide
SMILESNC(=O)C1CCN(CCCCNCc2cc(Br)cs2)CC1
InChIInChI=1S/C15H24BrN3OS/c16-13-9-14(21-11-13)10-18-5-1-2-6-19-7-3-12(4-8-19)15(17)20/h9,11-12,18H,1-8,10H2,(H2,17,20)
InChIKeyXYANXWLSJDPKDL-UHFFFAOYSA-N
XLogP2.58
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.35
LogP ≤ 52.58
H-Bond Donors ≤ 52
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-[(4-bromothiophen-2-yl)methylamino]butyl]piperidine-4-carboxamide?
The IUPAC name of 1-[4-[(4-bromothiophen-2-yl)methylamino]butyl]piperidine-4-carboxamide (CID 38065003) is 1-[4-[(4-bromothiophen-2-yl)methylamino]butyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[4-[(4-bromothiophen-2-yl)methylamino]butyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[4-[(4-bromothiophen-2-yl)methylamino]butyl]piperidine-4-carboxamide is NC(=O)C1CCN(CCCCNCc2cc(Br)cs2)CC1.
What is the InChIKey of 1-[4-[(4-bromothiophen-2-yl)methylamino]butyl]piperidine-4-carboxamide?
The InChIKey is XYANXWLSJDPKDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24BrN3OS/c16-13-9-14(21-11-13)10-18-5-1-2-6-19-7-3-12(4-8-19)15(17)20/h9,11-12,18H,1-8,10H2,(H2,17,20).
What are the key properties of 1-[4-[(4-bromothiophen-2-yl)methylamino]butyl]piperidine-4-carboxamide?
1-[4-[(4-bromothiophen-2-yl)methylamino]butyl]piperidine-4-carboxamide has a molecular weight of 374.35 g/mol, XLogP of 2.58, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-bromothiophen-2-yl)methylamino]butyl]piperidine-4-carboxamide is sourced from PubChem (CID 38065003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).