N-[(Z)-3-(3-ethylsulfanylazepan-1-yl)-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide

C22H26N2O3S — CID 86942676

IUPACN-[(Z)-3-(3-ethylsulfanylazepan-1-yl)-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide
SMILESCCSC1CCCCN(C(=O)/C(=C/c2ccco2)NC(=O)c2ccccc2)C1
InChIInChI=1S/C22H26N2O3S/c1-2-28-19-12-6-7-13-24(16-19)22(26)20(15-18-11-8-14-27-18)23-21(25)17-9-4-3-5-10-17/h3-5,8-11,14-15,19H,2,6-7,12-13,16H2,1H3,(H,23,25)/b20-15-
InChIKeyFXRFKFBYUXNVKH-HKWRFOASSA-N
MW398.53 g/mol
LogP4.18
Rot. Bonds6

About N-[(Z)-3-(3-ethylsulfanylazepan-1-yl)-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide

N-[(Z)-3-(3-ethylsulfanylazepan-1-yl)-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 86942676) has the molecular formula C22H26N2O3S and a molecular weight of 398.53 g/mol. Its IUPAC name is N-[(Z)-3-(3-ethylsulfanylazepan-1-yl)-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(Z)-3-(3-ethylsulfanylazepan-1-yl)-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide
PubChem CID86942676
Molecular FormulaC22H26N2O3S
Molecular Weight398.53 g/mol
Exact Mass398.17
IUPAC NameN-[(Z)-3-(3-ethylsulfanylazepan-1-yl)-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide
SMILESCCSC1CCCCN(C(=O)/C(=C/c2ccco2)NC(=O)c2ccccc2)C1
InChIInChI=1S/C22H26N2O3S/c1-2-28-19-12-6-7-13-24(16-19)22(26)20(15-18-11-8-14-27-18)23-21(25)17-9-4-3-5-10-17/h3-5,8-11,14-15,19H,2,6-7,12-13,16H2,1H3,(H,23,25)/b20-15-
InChIKeyFXRFKFBYUXNVKH-HKWRFOASSA-N
XLogP4.18
TPSA62.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.53
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(E)-1-(furan-2-yl)-3-(3-methylpiperidin-1-yl)-3-oxoprop-1-en-2-yl]benzamide
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-[3-(2-ethylpiperidin-1-yl)-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide
CID 4098297
N-[(Z)-3-(3,5-dimethylpiperidin-1-yl)-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide
CID 6526397
N-[(Z)-3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide
CID 6575923
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-[(E)-3-(4-ethylpiperidin-1-yl)-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide
CID 143030474
N-[(E)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide
CID 5445738
N-[(E)-1-(furan-2-yl)-3-oxo-3-pyrrolidin-1-ylprop-1-en-2-yl]furan-2-carboxamide
CID 892483
4-chloro-N-[(Z)-1-(furan-2-yl)-3-(4-methylpiperidin-1-yl)-3-oxoprop-1-en-2-yl]benzamide
CID 2302592
N-[(Z)-3-[4-(4-fluorophenoxy)piperidin-1-yl]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide
CID 86958535

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-3-(3-ethylsulfanylazepan-1-yl)-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide?
The IUPAC name of N-[(Z)-3-(3-ethylsulfanylazepan-1-yl)-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide (CID 86942676) is N-[(Z)-3-(3-ethylsulfanylazepan-1-yl)-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(Z)-3-(3-ethylsulfanylazepan-1-yl)-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(Z)-3-(3-ethylsulfanylazepan-1-yl)-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide is CCSC1CCCCN(C(=O)/C(=C/c2ccco2)NC(=O)c2ccccc2)C1.
What is the InChIKey of N-[(Z)-3-(3-ethylsulfanylazepan-1-yl)-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide?
The InChIKey is FXRFKFBYUXNVKH-HKWRFOASSA-N. The full InChI is InChI=1S/C22H26N2O3S/c1-2-28-19-12-6-7-13-24(16-19)22(26)20(15-18-11-8-14-27-18)23-21(25)17-9-4-3-5-10-17/h3-5,8-11,14-15,19H,2,6-7,12-13,16H2,1H3,(H,23,25)/b20-15-.
What are the key properties of N-[(Z)-3-(3-ethylsulfanylazepan-1-yl)-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide?
N-[(Z)-3-(3-ethylsulfanylazepan-1-yl)-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 398.53 g/mol, XLogP of 4.18, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-3-(3-ethylsulfanylazepan-1-yl)-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 86942676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).