5-cyano-N-[4-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(4-methylpiperidin-1-yl)phenyl]furan-2-carboxamide

C24H31N5O3 — CID 11685397

IUPAC5-cyano-N-[4-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(4-methylpiperidin-1-yl)phenyl]furan-2-carboxamide
SMILESCC1CCN(c2cc(N3CCN(CCO)CC3)ccc2NC(=O)c2ccc(C#N)o2)CC1
InChIInChI=1S/C24H31N5O3/c1-18-6-8-29(9-7-18)22-16-19(28-12-10-27(11-13-28)14-15-30)2-4-21(22)26-24(31)23-5-3-20(17-25)32-23/h2-5,16,18,30H,6-15H2,1H3,(H,26,31)
InChIKeyPRJJSPJHNDTYFZ-UHFFFAOYSA-N
MW437.54 g/mol
LogP2.75
Rot. Bonds6

About 5-cyano-N-[4-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(4-methylpiperidin-1-yl)phenyl]furan-2-carboxamide

5-cyano-N-[4-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(4-methylpiperidin-1-yl)phenyl]furan-2-carboxamide (PubChem CID 11685397) has the molecular formula C24H31N5O3 and a molecular weight of 437.54 g/mol. Its IUPAC name is 5-cyano-N-[4-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(4-methylpiperidin-1-yl)phenyl]furan-2-carboxamide.

Molecular Properties

Compound Name5-cyano-N-[4-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(4-methylpiperidin-1-yl)phenyl]furan-2-carboxamide
PubChem CID11685397
Molecular FormulaC24H31N5O3
Molecular Weight437.54 g/mol
Exact Mass437.24
IUPAC Name5-cyano-N-[4-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(4-methylpiperidin-1-yl)phenyl]furan-2-carboxamide
SMILESCC1CCN(c2cc(N3CCN(CCO)CC3)ccc2NC(=O)c2ccc(C#N)o2)CC1
InChIInChI=1S/C24H31N5O3/c1-18-6-8-29(9-7-18)22-16-19(28-12-10-27(11-13-28)14-15-30)2-4-21(22)26-24(31)23-5-3-20(17-25)32-23/h2-5,16,18,30H,6-15H2,1H3,(H,26,31)
InChIKeyPRJJSPJHNDTYFZ-UHFFFAOYSA-N
XLogP2.75
TPSA95.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.54
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-cyano-N-[4-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(4-methylpiperidin-1-yl)phenyl]furan-2-carboxamide?
The IUPAC name of 5-cyano-N-[4-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(4-methylpiperidin-1-yl)phenyl]furan-2-carboxamide (CID 11685397) is 5-cyano-N-[4-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(4-methylpiperidin-1-yl)phenyl]furan-2-carboxamide.
What is the SMILES notation for 5-cyano-N-[4-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(4-methylpiperidin-1-yl)phenyl]furan-2-carboxamide?
The canonical SMILES for 5-cyano-N-[4-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(4-methylpiperidin-1-yl)phenyl]furan-2-carboxamide is CC1CCN(c2cc(N3CCN(CCO)CC3)ccc2NC(=O)c2ccc(C#N)o2)CC1.
What is the InChIKey of 5-cyano-N-[4-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(4-methylpiperidin-1-yl)phenyl]furan-2-carboxamide?
The InChIKey is PRJJSPJHNDTYFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N5O3/c1-18-6-8-29(9-7-18)22-16-19(28-12-10-27(11-13-28)14-15-30)2-4-21(22)26-24(31)23-5-3-20(17-25)32-23/h2-5,16,18,30H,6-15H2,1H3,(H,26,31).
What are the key properties of 5-cyano-N-[4-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(4-methylpiperidin-1-yl)phenyl]furan-2-carboxamide?
5-cyano-N-[4-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(4-methylpiperidin-1-yl)phenyl]furan-2-carboxamide has a molecular weight of 437.54 g/mol, XLogP of 2.75, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-N-[4-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(4-methylpiperidin-1-yl)phenyl]furan-2-carboxamide is sourced from PubChem (CID 11685397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).