4-[(5-bromothiophen-2-yl)methyl]-N-prop-2-enylpiperazine-1-carboxamide

C13H18BrN3OS — CID 18532703

IUPAC4-[(5-bromothiophen-2-yl)methyl]-N-prop-2-enylpiperazine-1-carboxamide
SMILESC=CCNC(=O)N1CCN(Cc2ccc(Br)s2)CC1
InChIInChI=1S/C13H18BrN3OS/c1-2-5-15-13(18)17-8-6-16(7-9-17)10-11-3-4-12(14)19-11/h2-4H,1,5-10H2,(H,15,18)
InChIKeyUKSPAYJNPKSMRX-UHFFFAOYSA-N
MW344.28 g/mol
LogP2.52
Rot. Bonds4

About 4-[(5-bromothiophen-2-yl)methyl]-N-prop-2-enylpiperazine-1-carboxamide

4-[(5-bromothiophen-2-yl)methyl]-N-prop-2-enylpiperazine-1-carboxamide (PubChem CID 18532703) has the molecular formula C13H18BrN3OS and a molecular weight of 344.28 g/mol. Its IUPAC name is 4-[(5-bromothiophen-2-yl)methyl]-N-prop-2-enylpiperazine-1-carboxamide.

Molecular Properties

Compound Name4-[(5-bromothiophen-2-yl)methyl]-N-prop-2-enylpiperazine-1-carboxamide
PubChem CID18532703
Molecular FormulaC13H18BrN3OS
Molecular Weight344.28 g/mol
Exact Mass343.04
IUPAC Name4-[(5-bromothiophen-2-yl)methyl]-N-prop-2-enylpiperazine-1-carboxamide
SMILESC=CCNC(=O)N1CCN(Cc2ccc(Br)s2)CC1
InChIInChI=1S/C13H18BrN3OS/c1-2-5-15-13(18)17-8-6-16(7-9-17)10-11-3-4-12(14)19-11/h2-4H,1,5-10H2,(H,15,18)
InChIKeyUKSPAYJNPKSMRX-UHFFFAOYSA-N
XLogP2.52
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.28
LogP ≤ 52.52
H-Bond Donors ≤ 51
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 4-[(5-bromothiophen-2-yl)methyl]-N-prop-2-enylpiperazine-1-carboxamide?
The IUPAC name of 4-[(5-bromothiophen-2-yl)methyl]-N-prop-2-enylpiperazine-1-carboxamide (CID 18532703) is 4-[(5-bromothiophen-2-yl)methyl]-N-prop-2-enylpiperazine-1-carboxamide.
What is the SMILES notation for 4-[(5-bromothiophen-2-yl)methyl]-N-prop-2-enylpiperazine-1-carboxamide?
The canonical SMILES for 4-[(5-bromothiophen-2-yl)methyl]-N-prop-2-enylpiperazine-1-carboxamide is C=CCNC(=O)N1CCN(Cc2ccc(Br)s2)CC1.
What is the InChIKey of 4-[(5-bromothiophen-2-yl)methyl]-N-prop-2-enylpiperazine-1-carboxamide?
The InChIKey is UKSPAYJNPKSMRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrN3OS/c1-2-5-15-13(18)17-8-6-16(7-9-17)10-11-3-4-12(14)19-11/h2-4H,1,5-10H2,(H,15,18).
What are the key properties of 4-[(5-bromothiophen-2-yl)methyl]-N-prop-2-enylpiperazine-1-carboxamide?
4-[(5-bromothiophen-2-yl)methyl]-N-prop-2-enylpiperazine-1-carboxamide has a molecular weight of 344.28 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-bromothiophen-2-yl)methyl]-N-prop-2-enylpiperazine-1-carboxamide is sourced from PubChem (CID 18532703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).