N-[(Z)-3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide

C21H24N2O3 — CID 6575923

IUPACN-[(Z)-3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide
SMILESC[C@H]1C[C@H](C)CN(C(=O)/C(=C/c2ccco2)NC(=O)c2ccccc2)C1
InChIInChI=1S/C21H24N2O3/c1-15-11-16(2)14-23(13-15)21(25)19(12-18-9-6-10-26-18)22-20(24)17-7-4-3-5-8-17/h3-10,12,15-16H,11,13-14H2,1-2H3,(H,22,24)/b19-12-/t15-,16-/m0/s1
InChIKeyPTDGAQBCSQJBSV-COQDENBGSA-N
MW352.43 g/mol
LogP3.56
Rot. Bonds4

About N-[(Z)-3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide

N-[(Z)-3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 6575923) has the molecular formula C21H24N2O3 and a molecular weight of 352.43 g/mol. Its IUPAC name is N-[(Z)-3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(Z)-3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide
PubChem CID6575923
Molecular FormulaC21H24N2O3
Molecular Weight352.43 g/mol
Exact Mass352.18
IUPAC NameN-[(Z)-3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide
SMILESC[C@H]1C[C@H](C)CN(C(=O)/C(=C/c2ccco2)NC(=O)c2ccccc2)C1
InChIInChI=1S/C21H24N2O3/c1-15-11-16(2)14-23(13-15)21(25)19(12-18-9-6-10-26-18)22-20(24)17-7-4-3-5-8-17/h3-10,12,15-16H,11,13-14H2,1-2H3,(H,22,24)/b19-12-/t15-,16-/m0/s1
InChIKeyPTDGAQBCSQJBSV-COQDENBGSA-N
XLogP3.56
TPSA62.55 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 53.56
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-[(Z)-3-(3,5-dimethylpiperidin-1-yl)-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide
CID 6526397
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CID 6021081
N-[(E)-1-(furan-2-yl)-3-oxo-3-pyrrolidin-1-ylprop-1-en-2-yl]benzamide
CID 5409301
N-[1-(furan-2-yl)-3-oxo-3-pyrrolidin-1-ylprop-1-en-2-yl]benzamide
CID 820382
N-[(Z)-1-(furan-2-yl)-3-(4-methylpiperazin-4-ium-1-yl)-3-oxoprop-1-en-2-yl]benzamide
CID 6946856
4-chloro-N-[(Z)-1-(furan-2-yl)-3-(4-methylpiperidin-1-yl)-3-oxoprop-1-en-2-yl]benzamide
CID 2302592
N-[(E)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide
CID 5445738
N-[(Z)-3-(3-ethylsulfanylazepan-1-yl)-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide
CID 86942676
N-[3-(2-ethylpiperidin-1-yl)-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide
CID 4098297
N-[(Z)-3-[4-(4-fluorophenoxy)piperidin-1-yl]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide
CID 86958535
N-[(Z)-1-(furan-2-yl)-3-hydrazinyl-3-oxoprop-1-en-2-yl]benzamide
CID 5305148
N-[(Z)-3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-oxo-1-phenylprop-1-en-2-yl]benzamide
CID 6560976

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide?
The IUPAC name of N-[(Z)-3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide (CID 6575923) is N-[(Z)-3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(Z)-3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(Z)-3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide is C[C@H]1C[C@H](C)CN(C(=O)/C(=C/c2ccco2)NC(=O)c2ccccc2)C1.
What is the InChIKey of N-[(Z)-3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide?
The InChIKey is PTDGAQBCSQJBSV-COQDENBGSA-N. The full InChI is InChI=1S/C21H24N2O3/c1-15-11-16(2)14-23(13-15)21(25)19(12-18-9-6-10-26-18)22-20(24)17-7-4-3-5-8-17/h3-10,12,15-16H,11,13-14H2,1-2H3,(H,22,24)/b19-12-/t15-,16-/m0/s1.
What are the key properties of N-[(Z)-3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide?
N-[(Z)-3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 352.43 g/mol, XLogP of 3.56, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 6575923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).