5-bromo-N-[3-chloro-2-(4-methylpiperazin-1-yl)phenyl]furan-2-carboxamide

C16H17BrClN3O2 — CID 42537838

IUPAC5-bromo-N-[3-chloro-2-(4-methylpiperazin-1-yl)phenyl]furan-2-carboxamide
SMILESCN1CCN(c2c(Cl)cccc2NC(=O)c2ccc(Br)o2)CC1
InChIInChI=1S/C16H17BrClN3O2/c1-20-7-9-21(10-8-20)15-11(18)3-2-4-12(15)19-16(22)13-5-6-14(17)23-13/h2-6H,7-10H2,1H3,(H,19,22)
InChIKeyQTLUVUGKTKECIF-UHFFFAOYSA-N
MW398.69 g/mol
LogP3.70
Rot. Bonds3

About 5-bromo-N-[3-chloro-2-(4-methylpiperazin-1-yl)phenyl]furan-2-carboxamide

5-bromo-N-[3-chloro-2-(4-methylpiperazin-1-yl)phenyl]furan-2-carboxamide (PubChem CID 42537838) has the molecular formula C16H17BrClN3O2 and a molecular weight of 398.69 g/mol. Its IUPAC name is 5-bromo-N-[3-chloro-2-(4-methylpiperazin-1-yl)phenyl]furan-2-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[3-chloro-2-(4-methylpiperazin-1-yl)phenyl]furan-2-carboxamide
PubChem CID42537838
Molecular FormulaC16H17BrClN3O2
Molecular Weight398.69 g/mol
Exact Mass397.02
IUPAC Name5-bromo-N-[3-chloro-2-(4-methylpiperazin-1-yl)phenyl]furan-2-carboxamide
SMILESCN1CCN(c2c(Cl)cccc2NC(=O)c2ccc(Br)o2)CC1
InChIInChI=1S/C16H17BrClN3O2/c1-20-7-9-21(10-8-20)15-11(18)3-2-4-12(15)19-16(22)13-5-6-14(17)23-13/h2-6H,7-10H2,1H3,(H,19,22)
InChIKeyQTLUVUGKTKECIF-UHFFFAOYSA-N
XLogP3.70
TPSA48.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.69
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[3-chloro-2-(4-methylpiperazin-1-yl)phenyl]furan-2-carboxamide?
The IUPAC name of 5-bromo-N-[3-chloro-2-(4-methylpiperazin-1-yl)phenyl]furan-2-carboxamide (CID 42537838) is 5-bromo-N-[3-chloro-2-(4-methylpiperazin-1-yl)phenyl]furan-2-carboxamide.
What is the SMILES notation for 5-bromo-N-[3-chloro-2-(4-methylpiperazin-1-yl)phenyl]furan-2-carboxamide?
The canonical SMILES for 5-bromo-N-[3-chloro-2-(4-methylpiperazin-1-yl)phenyl]furan-2-carboxamide is CN1CCN(c2c(Cl)cccc2NC(=O)c2ccc(Br)o2)CC1.
What is the InChIKey of 5-bromo-N-[3-chloro-2-(4-methylpiperazin-1-yl)phenyl]furan-2-carboxamide?
The InChIKey is QTLUVUGKTKECIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrClN3O2/c1-20-7-9-21(10-8-20)15-11(18)3-2-4-12(15)19-16(22)13-5-6-14(17)23-13/h2-6H,7-10H2,1H3,(H,19,22).
What are the key properties of 5-bromo-N-[3-chloro-2-(4-methylpiperazin-1-yl)phenyl]furan-2-carboxamide?
5-bromo-N-[3-chloro-2-(4-methylpiperazin-1-yl)phenyl]furan-2-carboxamide has a molecular weight of 398.69 g/mol, XLogP of 3.70, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[3-chloro-2-(4-methylpiperazin-1-yl)phenyl]furan-2-carboxamide is sourced from PubChem (CID 42537838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).