3-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-N-[3-(oxan-4-ylsulfinylmethyl)phenyl]propanamide

C22H26N2O5S — CID 86956718

IUPAC3-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-N-[3-(oxan-4-ylsulfinylmethyl)phenyl]propanamide
SMILESO=C(/C=C/c1ccco1)NCCC(=O)Nc1cccc(CS(=O)C2CCOCC2)c1
InChIInChI=1S/C22H26N2O5S/c25-21(7-6-19-5-2-12-29-19)23-11-8-22(26)24-18-4-1-3-17(15-18)16-30(27)20-9-13-28-14-10-20/h1-7,12,15,20H,8-11,13-14,16H2,(H,23,25)(H,24,26)/b7-6+
InChIKeyAJWVWKMTNJYRHT-VOTSOKGWSA-N
MW430.53 g/mol
LogP2.87
Rot. Bonds9

About 3-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-N-[3-(oxan-4-ylsulfinylmethyl)phenyl]propanamide

3-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-N-[3-(oxan-4-ylsulfinylmethyl)phenyl]propanamide (PubChem CID 86956718) has the molecular formula C22H26N2O5S and a molecular weight of 430.53 g/mol. Its IUPAC name is 3-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-N-[3-(oxan-4-ylsulfinylmethyl)phenyl]propanamide.

Molecular Properties

Compound Name3-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-N-[3-(oxan-4-ylsulfinylmethyl)phenyl]propanamide
PubChem CID86956718
Molecular FormulaC22H26N2O5S
Molecular Weight430.53 g/mol
Exact Mass430.16
IUPAC Name3-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-N-[3-(oxan-4-ylsulfinylmethyl)phenyl]propanamide
SMILESO=C(/C=C/c1ccco1)NCCC(=O)Nc1cccc(CS(=O)C2CCOCC2)c1
InChIInChI=1S/C22H26N2O5S/c25-21(7-6-19-5-2-12-29-19)23-11-8-22(26)24-18-4-1-3-17(15-18)16-30(27)20-9-13-28-14-10-20/h1-7,12,15,20H,8-11,13-14,16H2,(H,23,25)(H,24,26)/b7-6+
InChIKeyAJWVWKMTNJYRHT-VOTSOKGWSA-N
XLogP2.87
TPSA97.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.53
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(difluoromethoxy)phenyl]-3-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]propanamide
CID 55742167
2-naphthalen-2-yl-N-[3-(oxan-4-ylsulfinylmethyl)phenyl]acetamide
CID 86956969
4-(4-ethylphenyl)-N-[3-(oxan-4-ylsulfinylmethyl)phenyl]-4-oxobutanamide
CID 86958714
3-(5-chlorothiophen-2-yl)-N-[3-(oxan-4-ylsulfinylmethyl)phenyl]propanamide
CID 86956783
N-[3-[[3-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]propanoylamino]methyl]phenyl]-4-methylbenzamide
CID 55899785
3-[4-(difluoromethoxy)phenyl]-N-[3-(oxan-4-ylsulfinylmethyl)phenyl]propanamide
CID 86956755
(Z)-3-(furan-2-yl)-N-[3-(morpholin-4-ylmethyl)phenyl]prop-2-enamide
CID 97456575
N-ethyl-4-[3-[3-(furan-2-yl)prop-2-enoylamino]propanoylamino]benzamide
CID 55802124
4-amino-N-[3-(cyclohexylsulfinylmethyl)phenyl]butanamide
CID 119327228
N-(6-fluoro-3-pyridinyl)-3-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]propanamide
CID 75383403
(E)-3-(furan-2-yl)-N-[[3-(hydroxymethyl)phenyl]carbamothioyl]prop-2-enamide
CID 916644
3-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-N-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]propanamide
CID 55659778

Frequently Asked Questions

What is the IUPAC name of 3-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-N-[3-(oxan-4-ylsulfinylmethyl)phenyl]propanamide?
The IUPAC name of 3-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-N-[3-(oxan-4-ylsulfinylmethyl)phenyl]propanamide (CID 86956718) is 3-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-N-[3-(oxan-4-ylsulfinylmethyl)phenyl]propanamide.
What is the SMILES notation for 3-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-N-[3-(oxan-4-ylsulfinylmethyl)phenyl]propanamide?
The canonical SMILES for 3-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-N-[3-(oxan-4-ylsulfinylmethyl)phenyl]propanamide is O=C(/C=C/c1ccco1)NCCC(=O)Nc1cccc(CS(=O)C2CCOCC2)c1.
What is the InChIKey of 3-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-N-[3-(oxan-4-ylsulfinylmethyl)phenyl]propanamide?
The InChIKey is AJWVWKMTNJYRHT-VOTSOKGWSA-N. The full InChI is InChI=1S/C22H26N2O5S/c25-21(7-6-19-5-2-12-29-19)23-11-8-22(26)24-18-4-1-3-17(15-18)16-30(27)20-9-13-28-14-10-20/h1-7,12,15,20H,8-11,13-14,16H2,(H,23,25)(H,24,26)/b7-6+.
What are the key properties of 3-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-N-[3-(oxan-4-ylsulfinylmethyl)phenyl]propanamide?
3-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-N-[3-(oxan-4-ylsulfinylmethyl)phenyl]propanamide has a molecular weight of 430.53 g/mol, XLogP of 2.87, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-N-[3-(oxan-4-ylsulfinylmethyl)phenyl]propanamide is sourced from PubChem (CID 86956718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).