(E)-N-(1,1-dioxo-4-pyrrolidin-1-ylthiolan-3-yl)-3-[4-(pyridin-3-ylmethoxy)phenyl]prop-2-enamide

C23H27N3O4S — CID 56520558

IUPAC(E)-N-(1,1-dioxo-4-pyrrolidin-1-ylthiolan-3-yl)-3-[4-(pyridin-3-ylmethoxy)phenyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(OCc2cccnc2)cc1)NC1CS(=O)(=O)CC1N1CCCC1
InChIInChI=1S/C23H27N3O4S/c27-23(25-21-16-31(28,29)17-22(21)26-12-1-2-13-26)10-7-18-5-8-20(9-6-18)30-15-19-4-3-11-24-14-19/h3-11,14,21-22H,1-2,12-13,15-17H2,(H,25,27)/b10-7+
InChIKeyHQHULFYSDYAMDV-JXMROGBWSA-N
MW441.55 g/mol
LogP2.05
Rot. Bonds7

About (E)-N-(1,1-dioxo-4-pyrrolidin-1-ylthiolan-3-yl)-3-[4-(pyridin-3-ylmethoxy)phenyl]prop-2-enamide

(E)-N-(1,1-dioxo-4-pyrrolidin-1-ylthiolan-3-yl)-3-[4-(pyridin-3-ylmethoxy)phenyl]prop-2-enamide (PubChem CID 56520558) has the molecular formula C23H27N3O4S and a molecular weight of 441.55 g/mol. Its IUPAC name is (E)-N-(1,1-dioxo-4-pyrrolidin-1-ylthiolan-3-yl)-3-[4-(pyridin-3-ylmethoxy)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(1,1-dioxo-4-pyrrolidin-1-ylthiolan-3-yl)-3-[4-(pyridin-3-ylmethoxy)phenyl]prop-2-enamide
PubChem CID56520558
Molecular FormulaC23H27N3O4S
Molecular Weight441.55 g/mol
Exact Mass441.17
IUPAC Name(E)-N-(1,1-dioxo-4-pyrrolidin-1-ylthiolan-3-yl)-3-[4-(pyridin-3-ylmethoxy)phenyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(OCc2cccnc2)cc1)NC1CS(=O)(=O)CC1N1CCCC1
InChIInChI=1S/C23H27N3O4S/c27-23(25-21-16-31(28,29)17-22(21)26-12-1-2-13-26)10-7-18-5-8-20(9-6-18)30-15-19-4-3-11-24-14-19/h3-11,14,21-22H,1-2,12-13,15-17H2,(H,25,27)/b10-7+
InChIKeyHQHULFYSDYAMDV-JXMROGBWSA-N
XLogP2.05
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.55
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-(1,1-dioxo-4-piperidin-1-ylthiolan-3-yl)-3-(4-propoxyphenyl)prop-2-enamide
CID 56522333
(E)-N-[(1S,5R,6R,7S)-7-hydroxy-6-bicyclo[3.2.0]heptanyl]-3-[4-(pyridin-3-ylmethoxy)phenyl]prop-2-enamide
CID 166282599
N-(4-methylcyclohexyl)-3-[4-(pyridin-3-ylmethoxy)phenyl]prop-2-enamide
CID 72689163
(3R,4S)-1,1-dioxo-4-piperidin-1-yl-N-(pyridin-3-ylmethyl)thiolan-3-amine
CID 97213833
methyl 2-phenyl-2-[3-[4-(pyridin-3-ylmethoxy)phenyl]prop-2-enoylamino]acetate
CID 76878914
N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-3-[4-(pyridin-3-ylmethoxy)phenyl]prop-2-enamide
CID 76860561
(E)-N-[1-(4-chlorophenyl)ethyl]-3-[4-(pyridin-3-ylmethoxy)phenyl]prop-2-enamide
CID 42950724
(E)-3-(4-hydroxyphenyl)-N-[(2R,3S)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]prop-2-enamide
CID 10316656
2,4-difluoro-5-[[(E)-3-[4-(pyridin-3-ylmethoxy)phenyl]prop-2-enoyl]amino]benzamide
CID 56570754
(Z)-1-[(1R)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-3-[4-(pyridin-3-ylmethoxy)phenyl]prop-2-en-1-one
CID 97449994
ethyl 3-[[(E)-3-[4-(pyridin-3-ylmethoxy)phenyl]prop-2-enoyl]amino]benzoate
CID 39471203
(E)-1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-3-[4-(pyridin-3-ylmethoxy)phenyl]prop-2-en-1-one
CID 55917404

Frequently Asked Questions

What is the IUPAC name of (E)-N-(1,1-dioxo-4-pyrrolidin-1-ylthiolan-3-yl)-3-[4-(pyridin-3-ylmethoxy)phenyl]prop-2-enamide?
The IUPAC name of (E)-N-(1,1-dioxo-4-pyrrolidin-1-ylthiolan-3-yl)-3-[4-(pyridin-3-ylmethoxy)phenyl]prop-2-enamide (CID 56520558) is (E)-N-(1,1-dioxo-4-pyrrolidin-1-ylthiolan-3-yl)-3-[4-(pyridin-3-ylmethoxy)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-(1,1-dioxo-4-pyrrolidin-1-ylthiolan-3-yl)-3-[4-(pyridin-3-ylmethoxy)phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-(1,1-dioxo-4-pyrrolidin-1-ylthiolan-3-yl)-3-[4-(pyridin-3-ylmethoxy)phenyl]prop-2-enamide is O=C(/C=C/c1ccc(OCc2cccnc2)cc1)NC1CS(=O)(=O)CC1N1CCCC1.
What is the InChIKey of (E)-N-(1,1-dioxo-4-pyrrolidin-1-ylthiolan-3-yl)-3-[4-(pyridin-3-ylmethoxy)phenyl]prop-2-enamide?
The InChIKey is HQHULFYSDYAMDV-JXMROGBWSA-N. The full InChI is InChI=1S/C23H27N3O4S/c27-23(25-21-16-31(28,29)17-22(21)26-12-1-2-13-26)10-7-18-5-8-20(9-6-18)30-15-19-4-3-11-24-14-19/h3-11,14,21-22H,1-2,12-13,15-17H2,(H,25,27)/b10-7+.
What are the key properties of (E)-N-(1,1-dioxo-4-pyrrolidin-1-ylthiolan-3-yl)-3-[4-(pyridin-3-ylmethoxy)phenyl]prop-2-enamide?
(E)-N-(1,1-dioxo-4-pyrrolidin-1-ylthiolan-3-yl)-3-[4-(pyridin-3-ylmethoxy)phenyl]prop-2-enamide has a molecular weight of 441.55 g/mol, XLogP of 2.05, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(1,1-dioxo-4-pyrrolidin-1-ylthiolan-3-yl)-3-[4-(pyridin-3-ylmethoxy)phenyl]prop-2-enamide is sourced from PubChem (CID 56520558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).