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

C22H22N4O2S — CID 11661428

IUPAC5-cyano-N-[4-(4-methylpiperazin-1-yl)-2-(3-methylthiophen-2-yl)phenyl]furan-2-carboxamide
SMILESCc1ccsc1-c1cc(N2CCN(C)CC2)ccc1NC(=O)c1ccc(C#N)o1
InChIInChI=1S/C22H22N4O2S/c1-15-7-12-29-21(15)18-13-16(26-10-8-25(2)9-11-26)3-5-19(18)24-22(27)20-6-4-17(14-23)28-20/h3-7,12-13H,8-11H2,1-2H3,(H,24,27)
InChIKeyBKGAAMAFOWYKJB-UHFFFAOYSA-N
MW406.51 g/mol
LogP4.19
Rot. Bonds4

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

5-cyano-N-[4-(4-methylpiperazin-1-yl)-2-(3-methylthiophen-2-yl)phenyl]furan-2-carboxamide (PubChem CID 11661428) has the molecular formula C22H22N4O2S and a molecular weight of 406.51 g/mol. Its IUPAC name is 5-cyano-N-[4-(4-methylpiperazin-1-yl)-2-(3-methylthiophen-2-yl)phenyl]furan-2-carboxamide.

Molecular Properties

Compound Name5-cyano-N-[4-(4-methylpiperazin-1-yl)-2-(3-methylthiophen-2-yl)phenyl]furan-2-carboxamide
PubChem CID11661428
Molecular FormulaC22H22N4O2S
Molecular Weight406.51 g/mol
Exact Mass406.15
IUPAC Name5-cyano-N-[4-(4-methylpiperazin-1-yl)-2-(3-methylthiophen-2-yl)phenyl]furan-2-carboxamide
SMILESCc1ccsc1-c1cc(N2CCN(C)CC2)ccc1NC(=O)c1ccc(C#N)o1
InChIInChI=1S/C22H22N4O2S/c1-15-7-12-29-21(15)18-13-16(26-10-8-25(2)9-11-26)3-5-19(18)24-22(27)20-6-4-17(14-23)28-20/h3-7,12-13H,8-11H2,1-2H3,(H,24,27)
InChIKeyBKGAAMAFOWYKJB-UHFFFAOYSA-N
XLogP4.19
TPSA72.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.51
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-cyano-N-[4-(4-methylpiperazin-1-yl)-2-(3-methylthiophen-2-yl)phenyl]furan-2-carboxamide?
The IUPAC name of 5-cyano-N-[4-(4-methylpiperazin-1-yl)-2-(3-methylthiophen-2-yl)phenyl]furan-2-carboxamide (CID 11661428) is 5-cyano-N-[4-(4-methylpiperazin-1-yl)-2-(3-methylthiophen-2-yl)phenyl]furan-2-carboxamide.
What is the SMILES notation for 5-cyano-N-[4-(4-methylpiperazin-1-yl)-2-(3-methylthiophen-2-yl)phenyl]furan-2-carboxamide?
The canonical SMILES for 5-cyano-N-[4-(4-methylpiperazin-1-yl)-2-(3-methylthiophen-2-yl)phenyl]furan-2-carboxamide is Cc1ccsc1-c1cc(N2CCN(C)CC2)ccc1NC(=O)c1ccc(C#N)o1.
What is the InChIKey of 5-cyano-N-[4-(4-methylpiperazin-1-yl)-2-(3-methylthiophen-2-yl)phenyl]furan-2-carboxamide?
The InChIKey is BKGAAMAFOWYKJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O2S/c1-15-7-12-29-21(15)18-13-16(26-10-8-25(2)9-11-26)3-5-19(18)24-22(27)20-6-4-17(14-23)28-20/h3-7,12-13H,8-11H2,1-2H3,(H,24,27).
What are the key properties of 5-cyano-N-[4-(4-methylpiperazin-1-yl)-2-(3-methylthiophen-2-yl)phenyl]furan-2-carboxamide?
5-cyano-N-[4-(4-methylpiperazin-1-yl)-2-(3-methylthiophen-2-yl)phenyl]furan-2-carboxamide has a molecular weight of 406.51 g/mol, XLogP of 4.19, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-N-[4-(4-methylpiperazin-1-yl)-2-(3-methylthiophen-2-yl)phenyl]furan-2-carboxamide is sourced from PubChem (CID 11661428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).