2-(azetidin-3-ylidene)-N-[(5-bromothiophen-2-yl)methyl]propanamide

C11H13BrN2OS — CID 116676810

IUPAC2-(azetidin-3-ylidene)-N-[(5-bromothiophen-2-yl)methyl]propanamide
SMILESCC(C(=O)NCc1ccc(Br)s1)=C1CNC1
InChIInChI=1S/C11H13BrN2OS/c1-7(8-4-13-5-8)11(15)14-6-9-2-3-10(12)16-9/h2-3,13H,4-6H2,1H3,(H,14,15)
InChIKeyKIRFVQNPIOBUMH-UHFFFAOYSA-N
MW301.21 g/mol
LogP2.05
Rot. Bonds3

About 2-(azetidin-3-ylidene)-N-[(5-bromothiophen-2-yl)methyl]propanamide

2-(azetidin-3-ylidene)-N-[(5-bromothiophen-2-yl)methyl]propanamide (PubChem CID 116676810) has the molecular formula C11H13BrN2OS and a molecular weight of 301.21 g/mol. Its IUPAC name is 2-(azetidin-3-ylidene)-N-[(5-bromothiophen-2-yl)methyl]propanamide.

Molecular Properties

Compound Name2-(azetidin-3-ylidene)-N-[(5-bromothiophen-2-yl)methyl]propanamide
PubChem CID116676810
Molecular FormulaC11H13BrN2OS
Molecular Weight301.21 g/mol
Exact Mass299.99
IUPAC Name2-(azetidin-3-ylidene)-N-[(5-bromothiophen-2-yl)methyl]propanamide
SMILESCC(C(=O)NCc1ccc(Br)s1)=C1CNC1
InChIInChI=1S/C11H13BrN2OS/c1-7(8-4-13-5-8)11(15)14-6-9-2-3-10(12)16-9/h2-3,13H,4-6H2,1H3,(H,14,15)
InChIKeyKIRFVQNPIOBUMH-UHFFFAOYSA-N
XLogP2.05
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.21
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(5-bromothiophen-2-yl)methyl]-4-methoxypiperidine-4-carboxamide
CID 119730034
N-[(5-bromothiophen-2-yl)methyl]-4-methylpyrrolidine-3-carboxamide
CID 63714977
2-amino-N-[(5-bromothiophen-2-yl)methyl]-2-methylpropanamide
CID 61265834
1-[(5-bromothiophen-2-yl)methyl]-3-propylurea
CID 47218768
2-amino-N-[(5-bromothiophen-2-yl)methyl]acetamide;hydrochloride
CID 119292889
N-[2-[(5-bromothiophen-2-yl)methylamino]ethyl]acetamide;hydrochloride
CID 91663076
N-[(5-bromothiophen-2-yl)methyl]azetidine-1-carboxamide
CID 138041285
N-[(5-bromothiophen-2-yl)methyl]pentanamide
CID 60738185
2-(azetidin-3-ylidene)-N-(1H-imidazol-5-ylmethyl)propanamide
CID 116678252
N-[(5-bromothiophen-2-yl)methyl]-2-morpholin-2-ylacetamide;hydrochloride
CID 119730032
N-[(5-bromothiophen-2-yl)methyl]-4-(methoxymethyl)piperidine-4-carboxamide;hydrochloride
CID 120623208
(3S)-N-[(5-bromothiophen-2-yl)methyl]piperidine-3-carboxamide
CID 81129935

Frequently Asked Questions

What is the IUPAC name of 2-(azetidin-3-ylidene)-N-[(5-bromothiophen-2-yl)methyl]propanamide?
The IUPAC name of 2-(azetidin-3-ylidene)-N-[(5-bromothiophen-2-yl)methyl]propanamide (CID 116676810) is 2-(azetidin-3-ylidene)-N-[(5-bromothiophen-2-yl)methyl]propanamide.
What is the SMILES notation for 2-(azetidin-3-ylidene)-N-[(5-bromothiophen-2-yl)methyl]propanamide?
The canonical SMILES for 2-(azetidin-3-ylidene)-N-[(5-bromothiophen-2-yl)methyl]propanamide is CC(C(=O)NCc1ccc(Br)s1)=C1CNC1.
What is the InChIKey of 2-(azetidin-3-ylidene)-N-[(5-bromothiophen-2-yl)methyl]propanamide?
The InChIKey is KIRFVQNPIOBUMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN2OS/c1-7(8-4-13-5-8)11(15)14-6-9-2-3-10(12)16-9/h2-3,13H,4-6H2,1H3,(H,14,15).
What are the key properties of 2-(azetidin-3-ylidene)-N-[(5-bromothiophen-2-yl)methyl]propanamide?
2-(azetidin-3-ylidene)-N-[(5-bromothiophen-2-yl)methyl]propanamide has a molecular weight of 301.21 g/mol, XLogP of 2.05, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azetidin-3-ylidene)-N-[(5-bromothiophen-2-yl)methyl]propanamide is sourced from PubChem (CID 116676810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).