N-(5,5-dimethyl-1-prop-2-enoylpiperidin-3-yl)-5-(triazol-1-ylmethyl)furan-2-carboxamide

C18H23N5O3 — CID 154873672

IUPACN-(5,5-dimethyl-1-prop-2-enoylpiperidin-3-yl)-5-(triazol-1-ylmethyl)furan-2-carboxamide
SMILESC=CC(=O)N1CC(NC(=O)c2ccc(Cn3ccnn3)o2)CC(C)(C)C1
InChIInChI=1S/C18H23N5O3/c1-4-16(24)22-10-13(9-18(2,3)12-22)20-17(25)15-6-5-14(26-15)11-23-8-7-19-21-23/h4-8,13H,1,9-12H2,2-3H3,(H,20,25)
InChIKeyMFNUARHRFYAJPA-UHFFFAOYSA-N
MW357.41 g/mol
LogP1.46
Rot. Bonds5

About N-(5,5-dimethyl-1-prop-2-enoylpiperidin-3-yl)-5-(triazol-1-ylmethyl)furan-2-carboxamide

N-(5,5-dimethyl-1-prop-2-enoylpiperidin-3-yl)-5-(triazol-1-ylmethyl)furan-2-carboxamide (PubChem CID 154873672) has the molecular formula C18H23N5O3 and a molecular weight of 357.41 g/mol. Its IUPAC name is N-(5,5-dimethyl-1-prop-2-enoylpiperidin-3-yl)-5-(triazol-1-ylmethyl)furan-2-carboxamide.

Molecular Properties

Compound NameN-(5,5-dimethyl-1-prop-2-enoylpiperidin-3-yl)-5-(triazol-1-ylmethyl)furan-2-carboxamide
PubChem CID154873672
Molecular FormulaC18H23N5O3
Molecular Weight357.41 g/mol
Exact Mass357.18
IUPAC NameN-(5,5-dimethyl-1-prop-2-enoylpiperidin-3-yl)-5-(triazol-1-ylmethyl)furan-2-carboxamide
SMILESC=CC(=O)N1CC(NC(=O)c2ccc(Cn3ccnn3)o2)CC(C)(C)C1
InChIInChI=1S/C18H23N5O3/c1-4-16(24)22-10-13(9-18(2,3)12-22)20-17(25)15-6-5-14(26-15)11-23-8-7-19-21-23/h4-8,13H,1,9-12H2,2-3H3,(H,20,25)
InChIKeyMFNUARHRFYAJPA-UHFFFAOYSA-N
XLogP1.46
TPSA93.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(5,5-dimethyl-1-prop-2-enoylpiperidin-3-yl)-5-(triazol-1-ylmethyl)furan-2-carboxamide?
The IUPAC name of N-(5,5-dimethyl-1-prop-2-enoylpiperidin-3-yl)-5-(triazol-1-ylmethyl)furan-2-carboxamide (CID 154873672) is N-(5,5-dimethyl-1-prop-2-enoylpiperidin-3-yl)-5-(triazol-1-ylmethyl)furan-2-carboxamide.
What is the SMILES notation for N-(5,5-dimethyl-1-prop-2-enoylpiperidin-3-yl)-5-(triazol-1-ylmethyl)furan-2-carboxamide?
The canonical SMILES for N-(5,5-dimethyl-1-prop-2-enoylpiperidin-3-yl)-5-(triazol-1-ylmethyl)furan-2-carboxamide is C=CC(=O)N1CC(NC(=O)c2ccc(Cn3ccnn3)o2)CC(C)(C)C1.
What is the InChIKey of N-(5,5-dimethyl-1-prop-2-enoylpiperidin-3-yl)-5-(triazol-1-ylmethyl)furan-2-carboxamide?
The InChIKey is MFNUARHRFYAJPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O3/c1-4-16(24)22-10-13(9-18(2,3)12-22)20-17(25)15-6-5-14(26-15)11-23-8-7-19-21-23/h4-8,13H,1,9-12H2,2-3H3,(H,20,25).
What are the key properties of N-(5,5-dimethyl-1-prop-2-enoylpiperidin-3-yl)-5-(triazol-1-ylmethyl)furan-2-carboxamide?
N-(5,5-dimethyl-1-prop-2-enoylpiperidin-3-yl)-5-(triazol-1-ylmethyl)furan-2-carboxamide has a molecular weight of 357.41 g/mol, XLogP of 1.46, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5,5-dimethyl-1-prop-2-enoylpiperidin-3-yl)-5-(triazol-1-ylmethyl)furan-2-carboxamide is sourced from PubChem (CID 154873672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).