3-[4-(cyanomethoxy)phenyl]-N-(1-propylsulfonylpiperidin-4-yl)prop-2-enamide

C19H25N3O4S — CID 55706212

IUPAC3-[4-(cyanomethoxy)phenyl]-N-(1-propylsulfonylpiperidin-4-yl)prop-2-enamide
SMILESCCCS(=O)(=O)N1CCC(NC(=O)C=Cc2ccc(OCC#N)cc2)CC1
InChIInChI=1S/C19H25N3O4S/c1-2-15-27(24,25)22-12-9-17(10-13-22)21-19(23)8-5-16-3-6-18(7-4-16)26-14-11-20/h3-8,17H,2,9-10,12-15H2,1H3,(H,21,23)
InChIKeyGNKOYADNDSXELL-UHFFFAOYSA-N
MW391.49 g/mol
LogP1.92
Rot. Bonds8

About 3-[4-(cyanomethoxy)phenyl]-N-(1-propylsulfonylpiperidin-4-yl)prop-2-enamide

3-[4-(cyanomethoxy)phenyl]-N-(1-propylsulfonylpiperidin-4-yl)prop-2-enamide (PubChem CID 55706212) has the molecular formula C19H25N3O4S and a molecular weight of 391.49 g/mol. Its IUPAC name is 3-[4-(cyanomethoxy)phenyl]-N-(1-propylsulfonylpiperidin-4-yl)prop-2-enamide.

Molecular Properties

Compound Name3-[4-(cyanomethoxy)phenyl]-N-(1-propylsulfonylpiperidin-4-yl)prop-2-enamide
PubChem CID55706212
Molecular FormulaC19H25N3O4S
Molecular Weight391.49 g/mol
Exact Mass391.16
IUPAC Name3-[4-(cyanomethoxy)phenyl]-N-(1-propylsulfonylpiperidin-4-yl)prop-2-enamide
SMILESCCCS(=O)(=O)N1CCC(NC(=O)C=Cc2ccc(OCC#N)cc2)CC1
InChIInChI=1S/C19H25N3O4S/c1-2-15-27(24,25)22-12-9-17(10-13-22)21-19(23)8-5-16-3-6-18(7-4-16)26-14-11-20/h3-8,17H,2,9-10,12-15H2,1H3,(H,21,23)
InChIKeyGNKOYADNDSXELL-UHFFFAOYSA-N
XLogP1.92
TPSA99.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.49
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[4-(cyanomethoxy)phenyl]-N-[1-(4-methoxyphenyl)sulfonylazetidin-3-yl]prop-2-enamide
CID 75392291
tert-butyl N-[1-[(E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoyl]piperidin-4-yl]carbamate
CID 55972528
(E)-N-(1-phenylpiperidin-4-yl)-3-(4-propoxyphenyl)prop-2-enamide
CID 75405131
2-[4-[(E)-3-(4-methylpiperidin-1-yl)-3-oxoprop-1-enyl]phenoxy]acetonitrile
CID 75458959
(E)-3-(4-chlorophenyl)-N-(1-methylsulfonylpiperidin-4-yl)prop-2-enamide
CID 46566592
(E)-3-(4-ethoxyphenyl)-N-pyrrolidin-3-ylprop-2-enamide
CID 82176955
methyl 1-[(E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoyl]piperidine-4-carboxylate
CID 78779940
N-[[1-[(E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoyl]piperidin-2-yl]methyl]methanesulfonamide
CID 43073293
(E)-N-[1-[2-(4-ethoxyphenoxy)acetyl]piperidin-4-yl]-3-phenylprop-2-enamide
CID 108566451
2-[4-[(E)-3-oxo-3-(4-propoxyphenyl)prop-1-enyl]phenoxy]acetonitrile
CID 9034627
(E)-N-cyclopropyl-3-(4-methoxyphenyl)prop-2-enamide
CID 874267
3-[4-(cyanomethoxy)phenyl]-N-[(2-hydroxycyclopentyl)methyl]prop-2-enamide
CID 111471057

Frequently Asked Questions

What is the IUPAC name of 3-[4-(cyanomethoxy)phenyl]-N-(1-propylsulfonylpiperidin-4-yl)prop-2-enamide?
The IUPAC name of 3-[4-(cyanomethoxy)phenyl]-N-(1-propylsulfonylpiperidin-4-yl)prop-2-enamide (CID 55706212) is 3-[4-(cyanomethoxy)phenyl]-N-(1-propylsulfonylpiperidin-4-yl)prop-2-enamide.
What is the SMILES notation for 3-[4-(cyanomethoxy)phenyl]-N-(1-propylsulfonylpiperidin-4-yl)prop-2-enamide?
The canonical SMILES for 3-[4-(cyanomethoxy)phenyl]-N-(1-propylsulfonylpiperidin-4-yl)prop-2-enamide is CCCS(=O)(=O)N1CCC(NC(=O)C=Cc2ccc(OCC#N)cc2)CC1.
What is the InChIKey of 3-[4-(cyanomethoxy)phenyl]-N-(1-propylsulfonylpiperidin-4-yl)prop-2-enamide?
The InChIKey is GNKOYADNDSXELL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O4S/c1-2-15-27(24,25)22-12-9-17(10-13-22)21-19(23)8-5-16-3-6-18(7-4-16)26-14-11-20/h3-8,17H,2,9-10,12-15H2,1H3,(H,21,23).
What are the key properties of 3-[4-(cyanomethoxy)phenyl]-N-(1-propylsulfonylpiperidin-4-yl)prop-2-enamide?
3-[4-(cyanomethoxy)phenyl]-N-(1-propylsulfonylpiperidin-4-yl)prop-2-enamide has a molecular weight of 391.49 g/mol, XLogP of 1.92, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(cyanomethoxy)phenyl]-N-(1-propylsulfonylpiperidin-4-yl)prop-2-enamide is sourced from PubChem (CID 55706212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).