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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Related Compounds

N-(1-prop-2-enoyl-3,4-dihydro-2H-quinolin-3-yl)-5-(pyrazol-1-ylmethyl)furan-2-carboxamide
CID 166424607
5-[(5-tert-butyl-4-chloro-2-methoxyanilino)methyl]-N-(1-prop-2-enoylazetidin-3-yl)furan-2-carboxamide
CID 165387765
5-[2-(5-tert-butyl-6-chloro-2H-indazol-3-yl)ethyl]-N-(1-prop-2-enoylazetidin-3-yl)furan-2-carboxamide
CID 163767009
(4aR,7aS)-6-methyl-1-[5-(triazol-1-ylmethyl)furan-2-carbonyl]-2,3,4,4a,7,7a-hexahydropyrrolo[3,4-b]pyridin-5-one
CID 136586377
5-[(4-chloropyrazol-1-yl)methyl]-N-(2,2,6,6-tetramethylpiperidin-4-yl)furan-2-carboxamide
CID 29096511
N-(1,9-dioxaspiro[5.5]undecan-4-yl)-5-(pyrazol-1-ylmethyl)furan-2-carboxamide
CID 70756202
N-(1,1-dioxothiolan-3-yl)-5-(pyrazol-1-ylmethyl)furan-2-carboxamide
CID 45148387
[(3aS,6aR)-3a-(hydroxymethyl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-1-yl]-[5-(triazol-1-ylmethyl)furan-2-yl]methanone
CID 167778492
N-(5-bromo-6-methyl-1H-benzimidazol-2-yl)-5-(triazol-1-ylmethyl)furan-2-carboxamide
CID 166394655
N-ethoxy-5-(pyrazol-1-ylmethyl)furan-2-carboxamide
CID 60756494
methyl (1S,2S,3R,4S)-3-[[5-(pyrazol-1-ylmethyl)furan-2-carbonyl]amino]bicyclo[2.2.1]heptane-2-carboxylate
CID 124791672
N-[(1,3-dimethylpyrrolidin-3-yl)methyl]-5-(pyrazol-1-ylmethyl)furan-2-carboxamide
CID 56861805

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).