(3S)-N-(1-benzofuran-5-yl)-1-prop-2-enoylpiperidine-3-carboxamide

C17H18N2O3 — CID 172889920

IUPAC(3S)-N-(1-benzofuran-5-yl)-1-prop-2-enoylpiperidine-3-carboxamide
SMILESC=CC(=O)N1CCC[C@H](C(=O)Nc2ccc3occc3c2)C1
InChIInChI=1S/C17H18N2O3/c1-2-16(20)19-8-3-4-13(11-19)17(21)18-14-5-6-15-12(10-14)7-9-22-15/h2,5-7,9-10,13H,1,3-4,8,11H2,(H,18,21)/t13-/m0/s1
InChIKeyJNKFKRPPBNOKSV-ZDUSSCGKSA-N
MW298.34 g/mol
LogP2.80
Rot. Bonds3

About (3S)-N-(1-benzofuran-5-yl)-1-prop-2-enoylpiperidine-3-carboxamide

(3S)-N-(1-benzofuran-5-yl)-1-prop-2-enoylpiperidine-3-carboxamide (PubChem CID 172889920) has the molecular formula C17H18N2O3 and a molecular weight of 298.34 g/mol. Its IUPAC name is (3S)-N-(1-benzofuran-5-yl)-1-prop-2-enoylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-(1-benzofuran-5-yl)-1-prop-2-enoylpiperidine-3-carboxamide
PubChem CID172889920
Molecular FormulaC17H18N2O3
Molecular Weight298.34 g/mol
Exact Mass298.13
IUPAC Name(3S)-N-(1-benzofuran-5-yl)-1-prop-2-enoylpiperidine-3-carboxamide
SMILESC=CC(=O)N1CCC[C@H](C(=O)Nc2ccc3occc3c2)C1
InChIInChI=1S/C17H18N2O3/c1-2-16(20)19-8-3-4-13(11-19)17(21)18-14-5-6-15-12(10-14)7-9-22-15/h2,5-7,9-10,13H,1,3-4,8,11H2,(H,18,21)/t13-/m0/s1
InChIKeyJNKFKRPPBNOKSV-ZDUSSCGKSA-N
XLogP2.80
TPSA62.55 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(4-fluoro-3-methylsulfonylphenyl)-1-prop-2-enoylpiperidine-3-carboxamide
CID 166413075
N-[3-(morpholine-4-carbonyl)phenyl]-1-prop-2-enoylpiperidine-3-carboxamide
CID 166411399
N-[4-(4-methyl-5-oxo-1,2,4-triazol-1-yl)phenyl]-1-prop-2-enoylpiperidine-3-carboxamide
CID 166411311
N-[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-5-fluorophenyl]-1-prop-2-enoylpiperidine-3-carboxamide
CID 166411288
N-[4-(4-bromothiophen-2-yl)-1,3-thiazol-2-yl]-1-prop-2-enoylpiperidine-3-carboxamide
CID 167986693
N-(3-iodophenyl)-1-prop-2-enoylazetidine-3-carboxamide
CID 177358826
N-(2-oxo-1H-quinolin-8-yl)-1-prop-2-enoylpiperidine-3-carboxamide
CID 167809419
(3R)-1-acetyl-N-(2-cyclopropyl-1,3-benzoxazol-5-yl)piperidine-3-carboxamide
CID 94146559
N-(5-ethyl-4-phenyl-1,3-thiazol-2-yl)-1-prop-2-enoylpiperidine-3-carboxamide
CID 167971343
N-[5-(dimethylsulfamoyl)-2-hydroxyphenyl]-1-prop-2-enoylpiperidine-3-carboxamide
CID 166412978
1-(furan-2-carbonyl)-N-(3-iodo-4-methylphenyl)piperidine-3-carboxamide
CID 46526702
N-tert-butyl-1-prop-2-enoylpiperidine-3-carboxamide
CID 138719004

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(1-benzofuran-5-yl)-1-prop-2-enoylpiperidine-3-carboxamide?
The IUPAC name of (3S)-N-(1-benzofuran-5-yl)-1-prop-2-enoylpiperidine-3-carboxamide (CID 172889920) is (3S)-N-(1-benzofuran-5-yl)-1-prop-2-enoylpiperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-(1-benzofuran-5-yl)-1-prop-2-enoylpiperidine-3-carboxamide?
The canonical SMILES for (3S)-N-(1-benzofuran-5-yl)-1-prop-2-enoylpiperidine-3-carboxamide is C=CC(=O)N1CCC[C@H](C(=O)Nc2ccc3occc3c2)C1.
What is the InChIKey of (3S)-N-(1-benzofuran-5-yl)-1-prop-2-enoylpiperidine-3-carboxamide?
The InChIKey is JNKFKRPPBNOKSV-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H18N2O3/c1-2-16(20)19-8-3-4-13(11-19)17(21)18-14-5-6-15-12(10-14)7-9-22-15/h2,5-7,9-10,13H,1,3-4,8,11H2,(H,18,21)/t13-/m0/s1.
What are the key properties of (3S)-N-(1-benzofuran-5-yl)-1-prop-2-enoylpiperidine-3-carboxamide?
(3S)-N-(1-benzofuran-5-yl)-1-prop-2-enoylpiperidine-3-carboxamide has a molecular weight of 298.34 g/mol, XLogP of 2.80, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(1-benzofuran-5-yl)-1-prop-2-enoylpiperidine-3-carboxamide is sourced from PubChem (CID 172889920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).