N-[3-(azepan-1-yl)propyl]-3-(5-bromothiophen-2-yl)prop-2-enamide

C16H23BrN2OS — CID 76858426

IUPACN-[3-(azepan-1-yl)propyl]-3-(5-bromothiophen-2-yl)prop-2-enamide
SMILESO=C(C=Cc1ccc(Br)s1)NCCCN1CCCCCC1
InChIInChI=1S/C16H23BrN2OS/c17-15-8-6-14(21-15)7-9-16(20)18-10-5-13-19-11-3-1-2-4-12-19/h6-9H,1-5,10-13H2,(H,18,20)
InChIKeyQWJKGYAUMOEWCL-UHFFFAOYSA-N
MW371.34 g/mol
LogP3.91
Rot. Bonds6

About N-[3-(azepan-1-yl)propyl]-3-(5-bromothiophen-2-yl)prop-2-enamide

N-[3-(azepan-1-yl)propyl]-3-(5-bromothiophen-2-yl)prop-2-enamide (PubChem CID 76858426) has the molecular formula C16H23BrN2OS and a molecular weight of 371.34 g/mol. Its IUPAC name is N-[3-(azepan-1-yl)propyl]-3-(5-bromothiophen-2-yl)prop-2-enamide.

Molecular Properties

Compound NameN-[3-(azepan-1-yl)propyl]-3-(5-bromothiophen-2-yl)prop-2-enamide
PubChem CID76858426
Molecular FormulaC16H23BrN2OS
Molecular Weight371.34 g/mol
Exact Mass370.07
IUPAC NameN-[3-(azepan-1-yl)propyl]-3-(5-bromothiophen-2-yl)prop-2-enamide
SMILESO=C(C=Cc1ccc(Br)s1)NCCCN1CCCCCC1
InChIInChI=1S/C16H23BrN2OS/c17-15-8-6-14(21-15)7-9-16(20)18-10-5-13-19-11-3-1-2-4-12-19/h6-9H,1-5,10-13H2,(H,18,20)
InChIKeyQWJKGYAUMOEWCL-UHFFFAOYSA-N
XLogP3.91
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.34
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-(azepan-1-yl)propyl]-3-(5-bromothiophen-2-yl)prop-2-enamide?
The IUPAC name of N-[3-(azepan-1-yl)propyl]-3-(5-bromothiophen-2-yl)prop-2-enamide (CID 76858426) is N-[3-(azepan-1-yl)propyl]-3-(5-bromothiophen-2-yl)prop-2-enamide.
What is the SMILES notation for N-[3-(azepan-1-yl)propyl]-3-(5-bromothiophen-2-yl)prop-2-enamide?
The canonical SMILES for N-[3-(azepan-1-yl)propyl]-3-(5-bromothiophen-2-yl)prop-2-enamide is O=C(C=Cc1ccc(Br)s1)NCCCN1CCCCCC1.
What is the InChIKey of N-[3-(azepan-1-yl)propyl]-3-(5-bromothiophen-2-yl)prop-2-enamide?
The InChIKey is QWJKGYAUMOEWCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrN2OS/c17-15-8-6-14(21-15)7-9-16(20)18-10-5-13-19-11-3-1-2-4-12-19/h6-9H,1-5,10-13H2,(H,18,20).
What are the key properties of N-[3-(azepan-1-yl)propyl]-3-(5-bromothiophen-2-yl)prop-2-enamide?
N-[3-(azepan-1-yl)propyl]-3-(5-bromothiophen-2-yl)prop-2-enamide has a molecular weight of 371.34 g/mol, XLogP of 3.91, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(azepan-1-yl)propyl]-3-(5-bromothiophen-2-yl)prop-2-enamide is sourced from PubChem (CID 76858426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).