N-[(5-bromothiophen-2-yl)methyl]-2-(3-oxopiperazin-1-ium-1-yl)-N-prop-2-enylacetamide

C14H19BrN3O2S+ — CID 8548287

IUPACN-[(5-bromothiophen-2-yl)methyl]-2-(3-oxopiperazin-1-ium-1-yl)-N-prop-2-enylacetamide
SMILESC=CCN(Cc1ccc(Br)s1)C(=O)C[NH+]1CCNC(=O)C1
InChIInChI=1S/C14H18BrN3O2S/c1-2-6-18(8-11-3-4-12(15)21-11)14(20)10-17-7-5-16-13(19)9-17/h2-4H,1,5-10H2,(H,16,19)/p+1
InChIKeyIRQIXBNEYPCWAV-UHFFFAOYSA-O
MW373.30 g/mol
LogP0.04
Rot. Bonds6

About N-[(5-bromothiophen-2-yl)methyl]-2-(3-oxopiperazin-1-ium-1-yl)-N-prop-2-enylacetamide

N-[(5-bromothiophen-2-yl)methyl]-2-(3-oxopiperazin-1-ium-1-yl)-N-prop-2-enylacetamide (PubChem CID 8548287) has the molecular formula C14H19BrN3O2S+ and a molecular weight of 373.30 g/mol. Its IUPAC name is N-[(5-bromothiophen-2-yl)methyl]-2-(3-oxopiperazin-1-ium-1-yl)-N-prop-2-enylacetamide.

Molecular Properties

Compound NameN-[(5-bromothiophen-2-yl)methyl]-2-(3-oxopiperazin-1-ium-1-yl)-N-prop-2-enylacetamide
PubChem CID8548287
Molecular FormulaC14H19BrN3O2S+
Molecular Weight373.30 g/mol
Exact Mass372.04
IUPAC NameN-[(5-bromothiophen-2-yl)methyl]-2-(3-oxopiperazin-1-ium-1-yl)-N-prop-2-enylacetamide
SMILESC=CCN(Cc1ccc(Br)s1)C(=O)C[NH+]1CCNC(=O)C1
InChIInChI=1S/C14H18BrN3O2S/c1-2-6-18(8-11-3-4-12(15)21-11)14(20)10-17-7-5-16-13(19)9-17/h2-4H,1,5-10H2,(H,16,19)/p+1
InChIKeyIRQIXBNEYPCWAV-UHFFFAOYSA-O
XLogP0.04
TPSA53.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.30
LogP ≤ 50.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(5-bromothiophen-2-yl)methyl]-2-(3-oxopiperazin-1-ium-1-yl)-N-prop-2-enylacetamide?
The IUPAC name of N-[(5-bromothiophen-2-yl)methyl]-2-(3-oxopiperazin-1-ium-1-yl)-N-prop-2-enylacetamide (CID 8548287) is N-[(5-bromothiophen-2-yl)methyl]-2-(3-oxopiperazin-1-ium-1-yl)-N-prop-2-enylacetamide.
What is the SMILES notation for N-[(5-bromothiophen-2-yl)methyl]-2-(3-oxopiperazin-1-ium-1-yl)-N-prop-2-enylacetamide?
The canonical SMILES for N-[(5-bromothiophen-2-yl)methyl]-2-(3-oxopiperazin-1-ium-1-yl)-N-prop-2-enylacetamide is C=CCN(Cc1ccc(Br)s1)C(=O)C[NH+]1CCNC(=O)C1.
What is the InChIKey of N-[(5-bromothiophen-2-yl)methyl]-2-(3-oxopiperazin-1-ium-1-yl)-N-prop-2-enylacetamide?
The InChIKey is IRQIXBNEYPCWAV-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H18BrN3O2S/c1-2-6-18(8-11-3-4-12(15)21-11)14(20)10-17-7-5-16-13(19)9-17/h2-4H,1,5-10H2,(H,16,19)/p+1.
What are the key properties of N-[(5-bromothiophen-2-yl)methyl]-2-(3-oxopiperazin-1-ium-1-yl)-N-prop-2-enylacetamide?
N-[(5-bromothiophen-2-yl)methyl]-2-(3-oxopiperazin-1-ium-1-yl)-N-prop-2-enylacetamide has a molecular weight of 373.30 g/mol, XLogP of 0.04, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromothiophen-2-yl)methyl]-2-(3-oxopiperazin-1-ium-1-yl)-N-prop-2-enylacetamide is sourced from PubChem (CID 8548287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).