5-cyano-N-[4-(4-(111C)methylpiperazin-1-yl)-2-piperidin-1-ylphenyl]furan-2-carboxamide

C22H27N5O2 — CID 161198075

IUPAC5-cyano-N-[4-(4-(111C)methylpiperazin-1-yl)-2-piperidin-1-ylphenyl]furan-2-carboxamide
SMILES[11CH3]N1CCN(c2ccc(NC(=O)c3ccc(C#N)o3)c(N3CCCCC3)c2)CC1
InChIInChI=1S/C22H27N5O2/c1-25-11-13-26(14-12-25)17-5-7-19(20(15-17)27-9-3-2-4-10-27)24-22(28)21-8-6-18(16-23)29-21/h5-8,15H,2-4,9-14H2,1H3,(H,24,28)/i1-1
InChIKeyUUPPIQKPNBIUKY-BJUDXGSMSA-N
MW392.49 g/mol
LogP3.15
Rot. Bonds4

About 5-cyano-N-[4-(4-(111C)methylpiperazin-1-yl)-2-piperidin-1-ylphenyl]furan-2-carboxamide

5-cyano-N-[4-(4-(111C)methylpiperazin-1-yl)-2-piperidin-1-ylphenyl]furan-2-carboxamide (PubChem CID 161198075) has the molecular formula C22H27N5O2 and a molecular weight of 392.49 g/mol. Its IUPAC name is 5-cyano-N-[4-(4-(111C)methylpiperazin-1-yl)-2-piperidin-1-ylphenyl]furan-2-carboxamide.

Molecular Properties

Compound Name5-cyano-N-[4-(4-(111C)methylpiperazin-1-yl)-2-piperidin-1-ylphenyl]furan-2-carboxamide
PubChem CID161198075
Molecular FormulaC22H27N5O2
Molecular Weight392.49 g/mol
Exact Mass392.23
IUPAC Name5-cyano-N-[4-(4-(111C)methylpiperazin-1-yl)-2-piperidin-1-ylphenyl]furan-2-carboxamide
SMILES[11CH3]N1CCN(c2ccc(NC(=O)c3ccc(C#N)o3)c(N3CCCCC3)c2)CC1
InChIInChI=1S/C22H27N5O2/c1-25-11-13-26(14-12-25)17-5-7-19(20(15-17)27-9-3-2-4-10-27)24-22(28)21-8-6-18(16-23)29-21/h5-8,15H,2-4,9-14H2,1H3,(H,24,28)/i1-1
InChIKeyUUPPIQKPNBIUKY-BJUDXGSMSA-N
XLogP3.15
TPSA75.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.49
LogP ≤ 53.15
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-(111C)methylpiperazin-1-yl)-2-piperidin-1-ylphenyl]furan-2-carboxamide?
The IUPAC name of 5-cyano-N-[4-(4-(111C)methylpiperazin-1-yl)-2-piperidin-1-ylphenyl]furan-2-carboxamide (CID 161198075) is 5-cyano-N-[4-(4-(111C)methylpiperazin-1-yl)-2-piperidin-1-ylphenyl]furan-2-carboxamide.
What is the SMILES notation for 5-cyano-N-[4-(4-(111C)methylpiperazin-1-yl)-2-piperidin-1-ylphenyl]furan-2-carboxamide?
The canonical SMILES for 5-cyano-N-[4-(4-(111C)methylpiperazin-1-yl)-2-piperidin-1-ylphenyl]furan-2-carboxamide is [11CH3]N1CCN(c2ccc(NC(=O)c3ccc(C#N)o3)c(N3CCCCC3)c2)CC1.
What is the InChIKey of 5-cyano-N-[4-(4-(111C)methylpiperazin-1-yl)-2-piperidin-1-ylphenyl]furan-2-carboxamide?
The InChIKey is UUPPIQKPNBIUKY-BJUDXGSMSA-N. The full InChI is InChI=1S/C22H27N5O2/c1-25-11-13-26(14-12-25)17-5-7-19(20(15-17)27-9-3-2-4-10-27)24-22(28)21-8-6-18(16-23)29-21/h5-8,15H,2-4,9-14H2,1H3,(H,24,28)/i1-1.
What are the key properties of 5-cyano-N-[4-(4-(111C)methylpiperazin-1-yl)-2-piperidin-1-ylphenyl]furan-2-carboxamide?
5-cyano-N-[4-(4-(111C)methylpiperazin-1-yl)-2-piperidin-1-ylphenyl]furan-2-carboxamide has a molecular weight of 392.49 g/mol, XLogP of 3.15, 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-(111C)methylpiperazin-1-yl)-2-piperidin-1-ylphenyl]furan-2-carboxamide is sourced from PubChem (CID 161198075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).