5-bromo-N-[2-[(4-methylpiperazin-1-yl)amino]-2-oxoethyl]furan-2-carboxamide

C12H17BrN4O3 — CID 9204983

IUPAC5-bromo-N-[2-[(4-methylpiperazin-1-yl)amino]-2-oxoethyl]furan-2-carboxamide
SMILESCN1CCN(NC(=O)CNC(=O)c2ccc(Br)o2)CC1
InChIInChI=1S/C12H17BrN4O3/c1-16-4-6-17(7-5-16)15-11(18)8-14-12(19)9-2-3-10(13)20-9/h2-3H,4-8H2,1H3,(H,14,19)(H,15,18)
InChIKeyISDZMMRYUPHUGX-UHFFFAOYSA-N
MW345.20 g/mol
LogP0.05
Rot. Bonds4

About 5-bromo-N-[2-[(4-methylpiperazin-1-yl)amino]-2-oxoethyl]furan-2-carboxamide

5-bromo-N-[2-[(4-methylpiperazin-1-yl)amino]-2-oxoethyl]furan-2-carboxamide (PubChem CID 9204983) has the molecular formula C12H17BrN4O3 and a molecular weight of 345.20 g/mol. Its IUPAC name is 5-bromo-N-[2-[(4-methylpiperazin-1-yl)amino]-2-oxoethyl]furan-2-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[2-[(4-methylpiperazin-1-yl)amino]-2-oxoethyl]furan-2-carboxamide
PubChem CID9204983
Molecular FormulaC12H17BrN4O3
Molecular Weight345.20 g/mol
Exact Mass344.05
IUPAC Name5-bromo-N-[2-[(4-methylpiperazin-1-yl)amino]-2-oxoethyl]furan-2-carboxamide
SMILESCN1CCN(NC(=O)CNC(=O)c2ccc(Br)o2)CC1
InChIInChI=1S/C12H17BrN4O3/c1-16-4-6-17(7-5-16)15-11(18)8-14-12(19)9-2-3-10(13)20-9/h2-3H,4-8H2,1H3,(H,14,19)(H,15,18)
InChIKeyISDZMMRYUPHUGX-UHFFFAOYSA-N
XLogP0.05
TPSA77.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.20
LogP ≤ 50.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[2-[(4-methylpiperazin-1-yl)amino]-2-oxoethyl]furan-2-carboxamide?
The IUPAC name of 5-bromo-N-[2-[(4-methylpiperazin-1-yl)amino]-2-oxoethyl]furan-2-carboxamide (CID 9204983) is 5-bromo-N-[2-[(4-methylpiperazin-1-yl)amino]-2-oxoethyl]furan-2-carboxamide.
What is the SMILES notation for 5-bromo-N-[2-[(4-methylpiperazin-1-yl)amino]-2-oxoethyl]furan-2-carboxamide?
The canonical SMILES for 5-bromo-N-[2-[(4-methylpiperazin-1-yl)amino]-2-oxoethyl]furan-2-carboxamide is CN1CCN(NC(=O)CNC(=O)c2ccc(Br)o2)CC1.
What is the InChIKey of 5-bromo-N-[2-[(4-methylpiperazin-1-yl)amino]-2-oxoethyl]furan-2-carboxamide?
The InChIKey is ISDZMMRYUPHUGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN4O3/c1-16-4-6-17(7-5-16)15-11(18)8-14-12(19)9-2-3-10(13)20-9/h2-3H,4-8H2,1H3,(H,14,19)(H,15,18).
What are the key properties of 5-bromo-N-[2-[(4-methylpiperazin-1-yl)amino]-2-oxoethyl]furan-2-carboxamide?
5-bromo-N-[2-[(4-methylpiperazin-1-yl)amino]-2-oxoethyl]furan-2-carboxamide has a molecular weight of 345.20 g/mol, XLogP of 0.05, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[2-[(4-methylpiperazin-1-yl)amino]-2-oxoethyl]furan-2-carboxamide is sourced from PubChem (CID 9204983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).