N,N-dimethyl-5-[[5-oxo-4-phenyl-3-[(3R)-piperidin-3-yl]-1,2,4-triazol-1-yl]methyl]furan-2-carboxamide

C21H25N5O3 — CID 95709625

IUPACN,N-dimethyl-5-[[5-oxo-4-phenyl-3-[(3R)-piperidin-3-yl]-1,2,4-triazol-1-yl]methyl]furan-2-carboxamide
SMILESCN(C)C(=O)c1ccc(Cn2nc([C@@H]3CCCNC3)n(-c3ccccc3)c2=O)o1
InChIInChI=1S/C21H25N5O3/c1-24(2)20(27)18-11-10-17(29-18)14-25-21(28)26(16-8-4-3-5-9-16)19(23-25)15-7-6-12-22-13-15/h3-5,8-11,15,22H,6-7,12-14H2,1-2H3/t15-/m1/s1
InChIKeyPLQJCIAOTJQJRB-OAHLLOKOSA-N
MW395.46 g/mol
LogP1.84
Rot. Bonds5

About N,N-dimethyl-5-[[5-oxo-4-phenyl-3-[(3R)-piperidin-3-yl]-1,2,4-triazol-1-yl]methyl]furan-2-carboxamide

N,N-dimethyl-5-[[5-oxo-4-phenyl-3-[(3R)-piperidin-3-yl]-1,2,4-triazol-1-yl]methyl]furan-2-carboxamide (PubChem CID 95709625) has the molecular formula C21H25N5O3 and a molecular weight of 395.46 g/mol. Its IUPAC name is N,N-dimethyl-5-[[5-oxo-4-phenyl-3-[(3R)-piperidin-3-yl]-1,2,4-triazol-1-yl]methyl]furan-2-carboxamide.

Molecular Properties

Compound NameN,N-dimethyl-5-[[5-oxo-4-phenyl-3-[(3R)-piperidin-3-yl]-1,2,4-triazol-1-yl]methyl]furan-2-carboxamide
PubChem CID95709625
Molecular FormulaC21H25N5O3
Molecular Weight395.46 g/mol
Exact Mass395.20
IUPAC NameN,N-dimethyl-5-[[5-oxo-4-phenyl-3-[(3R)-piperidin-3-yl]-1,2,4-triazol-1-yl]methyl]furan-2-carboxamide
SMILESCN(C)C(=O)c1ccc(Cn2nc([C@@H]3CCCNC3)n(-c3ccccc3)c2=O)o1
InChIInChI=1S/C21H25N5O3/c1-24(2)20(27)18-11-10-17(29-18)14-25-21(28)26(16-8-4-3-5-9-16)19(23-25)15-7-6-12-22-13-15/h3-5,8-11,15,22H,6-7,12-14H2,1-2H3/t15-/m1/s1
InChIKeyPLQJCIAOTJQJRB-OAHLLOKOSA-N
XLogP1.84
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-5-[[5-oxo-4-phenyl-3-[(3R)-piperidin-3-yl]-1,2,4-triazol-1-yl]methyl]furan-2-carboxamide?
The IUPAC name of N,N-dimethyl-5-[[5-oxo-4-phenyl-3-[(3R)-piperidin-3-yl]-1,2,4-triazol-1-yl]methyl]furan-2-carboxamide (CID 95709625) is N,N-dimethyl-5-[[5-oxo-4-phenyl-3-[(3R)-piperidin-3-yl]-1,2,4-triazol-1-yl]methyl]furan-2-carboxamide.
What is the SMILES notation for N,N-dimethyl-5-[[5-oxo-4-phenyl-3-[(3R)-piperidin-3-yl]-1,2,4-triazol-1-yl]methyl]furan-2-carboxamide?
The canonical SMILES for N,N-dimethyl-5-[[5-oxo-4-phenyl-3-[(3R)-piperidin-3-yl]-1,2,4-triazol-1-yl]methyl]furan-2-carboxamide is CN(C)C(=O)c1ccc(Cn2nc([C@@H]3CCCNC3)n(-c3ccccc3)c2=O)o1.
What is the InChIKey of N,N-dimethyl-5-[[5-oxo-4-phenyl-3-[(3R)-piperidin-3-yl]-1,2,4-triazol-1-yl]methyl]furan-2-carboxamide?
The InChIKey is PLQJCIAOTJQJRB-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H25N5O3/c1-24(2)20(27)18-11-10-17(29-18)14-25-21(28)26(16-8-4-3-5-9-16)19(23-25)15-7-6-12-22-13-15/h3-5,8-11,15,22H,6-7,12-14H2,1-2H3/t15-/m1/s1.
What are the key properties of N,N-dimethyl-5-[[5-oxo-4-phenyl-3-[(3R)-piperidin-3-yl]-1,2,4-triazol-1-yl]methyl]furan-2-carboxamide?
N,N-dimethyl-5-[[5-oxo-4-phenyl-3-[(3R)-piperidin-3-yl]-1,2,4-triazol-1-yl]methyl]furan-2-carboxamide has a molecular weight of 395.46 g/mol, XLogP of 1.84, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-5-[[5-oxo-4-phenyl-3-[(3R)-piperidin-3-yl]-1,2,4-triazol-1-yl]methyl]furan-2-carboxamide is sourced from PubChem (CID 95709625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).