N-[[1-[3-(furan-2-yl)prop-2-enoyl]piperidin-4-yl]methyl]-3-phenylsulfanylpropanamide

C22H26N2O3S — CID 71961558

IUPACN-[[1-[3-(furan-2-yl)prop-2-enoyl]piperidin-4-yl]methyl]-3-phenylsulfanylpropanamide
SMILESO=C(CCSc1ccccc1)NCC1CCN(C(=O)C=Cc2ccco2)CC1
InChIInChI=1S/C22H26N2O3S/c25-21(12-16-28-20-6-2-1-3-7-20)23-17-18-10-13-24(14-11-18)22(26)9-8-19-5-4-15-27-19/h1-9,15,18H,10-14,16-17H2,(H,23,25)
InChIKeyAFHHXFPFOQLPNY-UHFFFAOYSA-N
MW398.53 g/mol
LogP3.83
Rot. Bonds8

About N-[[1-[3-(furan-2-yl)prop-2-enoyl]piperidin-4-yl]methyl]-3-phenylsulfanylpropanamide

N-[[1-[3-(furan-2-yl)prop-2-enoyl]piperidin-4-yl]methyl]-3-phenylsulfanylpropanamide (PubChem CID 71961558) has the molecular formula C22H26N2O3S and a molecular weight of 398.53 g/mol. Its IUPAC name is N-[[1-[3-(furan-2-yl)prop-2-enoyl]piperidin-4-yl]methyl]-3-phenylsulfanylpropanamide.

Molecular Properties

Compound NameN-[[1-[3-(furan-2-yl)prop-2-enoyl]piperidin-4-yl]methyl]-3-phenylsulfanylpropanamide
PubChem CID71961558
Molecular FormulaC22H26N2O3S
Molecular Weight398.53 g/mol
Exact Mass398.17
IUPAC NameN-[[1-[3-(furan-2-yl)prop-2-enoyl]piperidin-4-yl]methyl]-3-phenylsulfanylpropanamide
SMILESO=C(CCSc1ccccc1)NCC1CCN(C(=O)C=Cc2ccco2)CC1
InChIInChI=1S/C22H26N2O3S/c25-21(12-16-28-20-6-2-1-3-7-20)23-17-18-10-13-24(14-11-18)22(26)9-8-19-5-4-15-27-19/h1-9,15,18H,10-14,16-17H2,(H,23,25)
InChIKeyAFHHXFPFOQLPNY-UHFFFAOYSA-N
XLogP3.83
TPSA62.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.53
LogP ≤ 53.83
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

3-(2-bromophenyl)-N-[[1-[(E)-3-(furan-2-yl)prop-2-enoyl]piperidin-4-yl]methyl]propanamide
CID 71806853
N-[[1-[3-(furan-2-yl)prop-2-enoyl]piperidin-4-yl]methyl]-3-[4-(trifluoromethyl)phenyl]propanamide
CID 91939598
3-(furan-2-yl)-1-[4-(2-methoxyethyl)piperidin-1-yl]prop-2-en-1-one
CID 171136537
N-(cyclopropylmethyl)-3-phenylsulfanylpropanamide
CID 51076427
N-[[1-[(E)-3-(furan-2-yl)prop-2-enoyl]piperidin-4-yl]methyl]-4-(trifluoromethoxy)benzamide
CID 71796797
2-[1-[3-(furan-2-yl)prop-2-enoyl]pyrrolidin-3-yl]acetic acid
CID 77104443
3-(furan-2-yl)-1-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]prop-2-en-1-one
CID 110887300
N-[(4-hydroxycyclohexyl)methyl]-3-phenylsulfanylpropanamide
CID 106121354
N-[[1-(3-phenylprop-2-enoyl)piperidin-4-yl]methyl]-3-(1,2,4-triazol-4-yl)propanamide
CID 171139296
(E)-3-(furan-2-yl)-1-(4-methylsulfonylpiperidin-1-yl)prop-2-en-1-one
CID 71805643
2-[4-[(E)-3-(furan-2-yl)prop-2-enoyl]piperazin-1-yl]acetic acid
CID 43521483
4-[[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 104963667

Frequently Asked Questions

What is the IUPAC name of N-[[1-[3-(furan-2-yl)prop-2-enoyl]piperidin-4-yl]methyl]-3-phenylsulfanylpropanamide?
The IUPAC name of N-[[1-[3-(furan-2-yl)prop-2-enoyl]piperidin-4-yl]methyl]-3-phenylsulfanylpropanamide (CID 71961558) is N-[[1-[3-(furan-2-yl)prop-2-enoyl]piperidin-4-yl]methyl]-3-phenylsulfanylpropanamide.
What is the SMILES notation for N-[[1-[3-(furan-2-yl)prop-2-enoyl]piperidin-4-yl]methyl]-3-phenylsulfanylpropanamide?
The canonical SMILES for N-[[1-[3-(furan-2-yl)prop-2-enoyl]piperidin-4-yl]methyl]-3-phenylsulfanylpropanamide is O=C(CCSc1ccccc1)NCC1CCN(C(=O)C=Cc2ccco2)CC1.
What is the InChIKey of N-[[1-[3-(furan-2-yl)prop-2-enoyl]piperidin-4-yl]methyl]-3-phenylsulfanylpropanamide?
The InChIKey is AFHHXFPFOQLPNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O3S/c25-21(12-16-28-20-6-2-1-3-7-20)23-17-18-10-13-24(14-11-18)22(26)9-8-19-5-4-15-27-19/h1-9,15,18H,10-14,16-17H2,(H,23,25).
What are the key properties of N-[[1-[3-(furan-2-yl)prop-2-enoyl]piperidin-4-yl]methyl]-3-phenylsulfanylpropanamide?
N-[[1-[3-(furan-2-yl)prop-2-enoyl]piperidin-4-yl]methyl]-3-phenylsulfanylpropanamide has a molecular weight of 398.53 g/mol, XLogP of 3.83, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[3-(furan-2-yl)prop-2-enoyl]piperidin-4-yl]methyl]-3-phenylsulfanylpropanamide is sourced from PubChem (CID 71961558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).